 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
 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  0.965  0.663  0.932-   5 2.48   9 2.53  16 2.58  13 2.71  10 2.72   2 2.75  15 2.77   7 2.96
                            14 3.04   6 3.12   8 3.51
   2  0.842  0.262  0.861-  10 2.53   5 2.54  13 2.60   8 2.63   1 2.75   6 2.94  15 2.97  14 3.05
                             3 3.14  11 3.16   3 3.41  11 3.45
   3  0.781  0.206  0.340-  10 2.58   8 2.60  12 2.67   6 2.68   5 2.88   4 2.88  15 2.96  14 3.03
                             2 3.14   9 3.25   9 3.26   2 3.41
   4  0.366  0.049  0.382-   7 2.41   6 2.50   8 2.54  11 2.70  15 2.79  14 2.79   5 2.84   3 2.88
                            12 3.01  16 3.14
   5  0.067  0.009  0.061-   1 2.48  15 2.50   2 2.54   7 2.72   4 2.84   3 2.88   9 3.00  11 3.03
                            16 3.07   8 3.19   6 3.20   8 3.27   6 3.30
   6  0.036  0.972  0.569-   4 2.50  14 2.58  16 2.62   3 2.68  11 2.94   2 2.94   9 2.98   1 3.12
                             7 3.14   5 3.20  10 3.20  10 3.29   5 3.30
   7  0.290  0.707  0.251-  15 2.40   4 2.41  12 2.50   5 2.72  13 2.83   1 2.96   8 3.03   6 3.14
                            10 3.19  16 3.22   9 3.23   9 3.25  16 3.26
   8  0.573  0.021  0.050-   4 2.54   3 2.60  11 2.62   2 2.63  14 2.78   9 2.88   7 3.03  16 3.11
                            13 3.18   5 3.19   5 3.27  13 3.39  15 3.50   1 3.51
   9  0.791  0.707  0.280-   1 2.53  12 2.68  10 2.72  13 2.77  14 2.79   8 2.88   6 2.98   5 3.00
                             7 3.23   7 3.25   3 3.25   3 3.26  15 3.39
  10  0.991  0.465  0.561-   2 2.53   3 2.58   9 2.72   1 2.72  15 2.89  16 3.02  12 3.18  11 3.18
                             7 3.19   6 3.20   6 3.29  12 3.37  14 3.50
  11  0.365  0.218  0.764-   8 2.62  12 2.66   4 2.70  13 2.74   6 2.94  14 2.97  15 3.03   5 3.03
                            16 3.09   2 3.16  10 3.18  16 3.41   2 3.45
  12  0.507  0.481  0.480-   7 2.50  11 2.66   3 2.67   9 2.68  16 2.75  14 2.97   4 3.01  15 3.07
                            13 3.13  10 3.18  10 3.37  13 3.42
  13  0.566  0.537  0.957-  16 2.48   2 2.60   1 2.71  11 2.74   9 2.77   7 2.83  14 3.03  15 3.08
                            12 3.13   8 3.18   8 3.39  12 3.42
  14  0.657  0.881  0.653-  16 2.48   6 2.58   8 2.78   4 2.79   9 2.79  11 2.97  12 2.97   3 3.03
                            13 3.03   1 3.04   2 3.05  10 3.50
  15  0.172  0.367  0.164-   7 2.40   5 2.50   1 2.77   4 2.79  10 2.89   3 2.96   2 2.97  11 3.03
                            12 3.07  13 3.08   9 3.39   8 3.50
  16  0.314  0.743  0.755-  13 2.48  14 2.48   1 2.58   6 2.62  12 2.75  10 3.02   5 3.07  11 3.09
                             8 3.11   4 3.14   7 3.22   7 3.26  11 3.41
 
  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   =  807.8    initial temperature
   TEBEG  =  800.0;   TEEND  = 800.0 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  =   0.07  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  =   0.07


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


  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) 
   0.96485626  0.66252229  0.93214444
   0.84223025  0.26158185  0.86122313
   0.78109306  0.20629684  0.34009007
   0.36554832  0.04884574  0.38195132
   0.06715449  0.00949746  0.06088907
   0.03563430  0.97220749  0.56869770
   0.28996379  0.70696761  0.25143657
   0.57317762  0.02084449  0.05029067
   0.79146616  0.70727570  0.28035993
   0.99100673  0.46485135  0.56061862
   0.36454365  0.21794492  0.76353433
   0.50658216  0.48148439  0.48032040
   0.56607862  0.53701823  0.95724767
   0.65661598  0.88078052  0.65260951
   0.17197973  0.36659701  0.16406069
   0.31388181  0.74251539  0.75464231
 
 position of ions in cartesian coordinates  (Angst):
   6.23553420  4.28165373  6.02412898
   5.44304445  1.69051353  5.56578890
   5.04793584  1.33322554  2.19788515
   2.36241306  0.31567324  2.46842005
   0.43399635  0.06137882  0.39350514
   0.23029221  6.28304269  3.67529769
   1.87393625  4.56888854  1.62494810
   3.70424983  0.13471078  0.32501134
   5.11497362  4.57087959  1.81186980
   6.40453567  3.00417440  3.62308535
   2.35592025  1.40850308  4.93445977
   3.27386628  3.11166800  3.10414556
   3.65837146  3.47056412  6.18636250
   4.24348328  5.69218163  4.21759082
   1.11144587  2.36919041  1.06026785
   2.02851017  4.79862162  4.87699372
 


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


 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    41519. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5419. kBytes
   fftplans  :       1025. kBytes
   grid      :       2617. kBytes
   one-center:        124. kBytes
   wavefun   :       2334. kBytes
 
     INWAV:  cpu time    0.03: real time    0.05
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   3375 points

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


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


 Maximum index for non-local projection operator         2429
 Maximum index for augmentation-charges          865 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.88: real time    0.88
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.92: real time    0.93

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1762914E+03  (-0.3065320E-06)
 number of electron     111.9999953 magnetization 
 augmentation part       25.2431135 magnetization 

 Broyden mixing:
  rms(total) = 0.11463E-01    rms(broyden)= 0.11456E-01
  rms(prec ) = 0.26084E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6455.30677841
  -Hartree energ DENC   =     -1025.55841387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.64153896
  PAW double counting   =     15514.39551293   -14662.07084380
  entropy T*S    EENTRO =         0.00399718
  eigenvalues    EBANDS =      -257.44448189
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.29141636 eV

  energy without entropy =     -176.29541354  energy(sigma->0) =     -176.29274876


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.63

 eigenvalue-minimisations  :   821
 total energy-change (2. order) : 0.3260994E-04  (-0.9338867E-06)
 number of electron     111.9999953 magnetization 
 augmentation part       25.2431135 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6455.30677841
  -Hartree energ DENC   =     -1025.68088900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.63332723
  PAW double counting   =     15514.54543206   -14662.21037303
  entropy T*S    EENTRO =         0.00507401
  eigenvalues    EBANDS =      -257.34165262
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.29138375 eV

  energy without entropy =     -176.29645776  energy(sigma->0) =     -176.29307509


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




 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 -36.3729       2 -36.5419       3 -36.5504       4 -36.3138       5 -33.7967
       6 -33.9080       7 -33.5321       8 -34.0697       9 -34.7493      10 -35.1073
      11 -34.9472      12 -34.2870      13 -39.0083      14 -38.7756      15 -38.6387
      16 -38.9104
 
 
 
 E-fermi :   6.3338     XC(G=0): -12.6559     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6212      2.00000
      2     -24.4850      2.00000
      3     -24.4438      2.00000
      4     -24.4268      2.00000
      5     -24.3984      2.00000
      6     -24.3643      2.00000
      7     -24.2408      2.00000
      8     -24.1849      2.00000
      9     -24.1567      2.00000
     10     -24.0906      2.00000
     11     -23.9421      2.00000
     12     -23.6914      2.00000
     13      -1.3916      2.00000
     14       1.2450      2.00000
     15       1.5197      2.00000
     16       1.5880      2.00000
     17       1.7243      2.00000
     18       1.8290      2.00000
     19       1.9547      2.00000
     20       2.1751      2.00000
     21       2.2305      2.00000
     22       2.3018      2.00000
     23       2.4479      2.00000
     24       2.6331      2.00000
     25       2.7933      2.00000
     26       2.8145      2.00000
     27       2.8651      2.00000
     28       2.9592      2.00000
     29       3.1955      2.00000
     30       3.2370      2.00000
     31       3.4465      2.00000
     32       3.5694      2.00000
     33       3.6604      2.00000
     34       3.7217      2.00000
     35       3.8461      2.00000
     36       3.8871      2.00000
     37       4.0534      2.00000
     38       4.1326      2.00000
     39       4.2440      2.00000
     40       4.2988      2.00000
     41       4.4935      2.00000
     42       4.5852      2.00000
     43       4.6702      2.00000
     44       4.7463      2.00000
     45       4.8888      2.00000
     46       5.0845      2.00000
     47       5.1815      2.00000
     48       5.3430      2.00000
     49       5.4353      2.00000
     50       5.4769      2.00000
     51       5.5511      2.00000
     52       5.7108      2.00000
     53       5.7777      2.00000
     54       5.9847      2.00000
     55       6.1866      2.01010
     56       6.2772      1.98990
     57       6.8150     -0.00000
     58       7.0869     -0.00000
     59       7.2233     -0.00000
     60       7.2770     -0.00000
     61       7.3031     -0.00000
     62       7.5320     -0.00000
     63       7.6431     -0.00000
     64       7.8262     -0.00000
     65       7.9436     -0.00000
     66       7.9693     -0.00000
     67       8.1050     -0.00000
     68       8.2263      0.00000
     69       8.2460      0.00000
     70       8.4181      0.00000
     71       8.5261      0.00000
     72       8.6901      0.00000
     73       8.8111      0.00000
     74       8.8342      0.00000
     75       9.1045      0.00000
     76       9.2672      0.00000
     77       9.3355      0.00000
     78       9.4576      0.00000
     79       9.6440      0.00000
     80       9.7021      0.00000
     81       9.7533      0.00000
     82       9.8599      0.00000
     83      10.0170      0.00000
     84      10.1244      0.00000
     85      10.3093      0.00000
     86      10.3632      0.00000
     87      10.4942      0.00000
     88      10.6140      0.00000
     89      10.6817      0.00000
     90      10.7403      0.00000
     91      10.8012      0.00000
     92      10.9253      0.00000
     93      11.0536      0.00000
     94      11.1426      0.00000
     95      11.2657      0.00000
     96      11.3688      0.00000
     97      11.4654      0.00000
     98      11.6443      0.00000
     99      11.7215      0.00000
    100      11.8407      0.00000
    101      11.9685      0.00000
    102      12.3974      0.00000
    103      12.7639      0.00000
    104      12.8276      0.00000
    105      13.1813      0.00000
    106      14.5605      0.00000
    107      15.2283      0.00000
    108      15.6874      0.00000
    109      16.2099      0.00000
    110      16.2643      0.00000
    111      16.5849      0.00000
    112      16.9788      0.00000
    113      17.4224      0.00000
    114      17.5485      0.00000
    115      17.8542      0.00000
    116      17.8622      0.00000
    117      18.1516      0.00000
    118      18.4970      0.00000
    119      18.8579      0.00000
    120      19.1549      0.00000
    121      19.2140      0.00000
    122      19.4313      0.00000
    123      19.5954      0.00000
    124      19.8322      0.00000
    125      19.9036      0.00000
    126      20.0625      0.00000
    127      20.2944      0.00000
    128      20.4615      0.00000
    129      20.6034      0.00000
    130      20.7974      0.00000
    131      20.8219      0.00000
    132      20.8844      0.00000
    133      21.0738      0.00000
    134      21.4585      0.00000
    135      21.6794      0.00000
    136      21.8041      0.00000
    137      22.0824      0.00000
    138      22.1499      0.00000
    139      22.1769      0.00000
    140      22.4173      0.00000
    141      22.6794      0.00000
    142      22.9415      0.00000
    143      23.0865      0.00000
    144      23.3325      0.00000
    145      23.3881      0.00000
    146      23.4532      0.00000
    147      23.6741      0.00000
    148      23.8833      0.00000
    149      24.2668      0.00000
    150      24.4437      0.00000
    151      24.6215      0.00000
    152      24.6899      0.00000
    153      24.9619      0.00000
    154      25.2565      0.00000
    155      25.5202      0.00000
    156      25.5860      0.00000
    157      25.8118      0.00000
    158      25.9679      0.00000
    159      26.0212      0.00000
    160      26.4598      0.00000
    161      26.6309      0.00000
    162      26.7605      0.00000
    163      26.9619      0.00000
    164      27.1959      0.00000
    165      27.4622      0.00000
    166      27.8185      0.00000
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    271      41.9101      0.00000
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    274      41.9534      0.00000
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    276      42.0108      0.00000
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    300      44.2433      0.00000
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    419      60.0113      0.00000
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    427      61.0211      0.00000
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    442      63.0811      0.00000
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    444      63.2130      0.00000
    445      63.3193      0.00000
    446      63.5768      0.00000
    447      63.6904      0.00000
    448      63.7692      0.00000
    449      63.8005      0.00000
    450      63.9167      0.00000
    451      64.0772      0.00000
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    453      64.2058      0.00000
    454      64.4661      0.00000
    455      64.5964      0.00000
    456      64.6461      0.00000
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    458      64.8499      0.00000
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    460      65.0728      0.00000
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    473      67.0038      0.00000
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    478      68.0743      0.00000
    479      68.3130      0.00000
    480      68.4688      0.00000
    481      68.8329      0.00000
    482      68.8664      0.00000
    483      69.1536      0.00000
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    485      70.1706      0.00000
    486      70.2171      0.00000
    487      70.5377      0.00000
    488      70.8051      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
 -7.181   0.014  -0.016  -0.013   0.002  -7.407   0.014  -0.016
  0.014  -7.188  -0.003   0.003   0.004   0.014  -7.414  -0.003
 -0.016  -0.003  -7.205   0.005   0.006  -0.016  -0.003  -7.431
 -0.013   0.003   0.005  -7.194   0.007  -0.013   0.003   0.005
  0.002   0.004   0.006   0.007  -7.177   0.002   0.004   0.006
 -7.407   0.014  -0.016  -0.013   0.002  -7.623   0.014  -0.016
  0.014  -7.414  -0.003   0.003   0.004   0.014  -7.630  -0.003
 -0.016  -0.003  -7.431   0.005   0.006  -0.016  -0.003  -7.647
 -0.013   0.003   0.005  -7.420   0.007  -0.013   0.003   0.005
  0.002   0.004   0.006   0.007  -7.403   0.002   0.004   0.005
 -0.009   0.007   0.006  -0.008   0.003  -0.009   0.007   0.006
 -0.019   0.013   0.011  -0.015   0.007  -0.019   0.014   0.011
  0.017   0.037  -0.027  -0.001  -0.043   0.017   0.037  -0.027
 -0.001   0.030   0.037   0.004  -0.004  -0.001   0.030   0.037
  0.033  -0.001  -0.014   0.029   0.011   0.033  -0.001  -0.014
  0.022   0.048  -0.034  -0.001  -0.055   0.023   0.049  -0.034
 -0.001   0.038   0.049   0.006  -0.005  -0.001   0.038   0.049
  0.042  -0.001  -0.018   0.039   0.015   0.042  -0.001  -0.018
 total augmentation occupancy for first ion, spin component:           1
  2.267  -0.151  -0.318   0.199  -0.047  -3.301   0.164   0.392  -0.194   0.054  -0.265   0.025  -0.039  -0.014  -0.055   0.002
 -0.151   2.385   0.042   0.342  -0.285   0.171  -3.508  -0.056  -0.374   0.341  -0.116   0.001  -0.080  -0.033  -0.015  -0.001
 -0.318   0.042   2.293  -0.029  -0.012   0.384  -0.057  -3.339   0.020   0.067   0.075  -0.016  -0.018  -0.004  -0.061   0.007
  0.199   0.342  -0.029   2.201  -0.198  -0.203  -0.375   0.015  -3.332   0.245   0.037   0.014   0.026  -0.115  -0.044  -0.001
 -0.047  -0.285  -0.012  -0.198   2.647   0.051   0.342   0.067   0.254  -3.618  -0.041  -0.007   0.005  -0.021  -0.000   0.005
 -3.301   0.171   0.384  -0.203   0.051   5.209  -0.104  -0.604   0.136  -0.035   0.442  -0.033   0.064  -0.027   0.045   0.003
  0.164  -3.508  -0.057  -0.375   0.342  -0.104   5.577   0.112   0.354  -0.495   0.176   0.010   0.072   0.051  -0.032   0.013
  0.392  -0.056  -3.339   0.015   0.067  -0.604   0.112   5.258  -0.065  -0.077  -0.001   0.023   0.002   0.034   0.049  -0.013
 -0.194  -0.374   0.020  -3.332   0.254   0.136   0.354  -0.065   5.420  -0.386  -0.087  -0.027  -0.038   0.132   0.038   0.002
  0.054   0.341   0.067   0.245  -3.618  -0.035  -0.495  -0.077  -0.386   5.621   0.061   0.006   0.002   0.041   0.003  -0.021
 -0.265  -0.116   0.075   0.037  -0.041   0.442   0.176  -0.001  -0.087   0.061   2.157  -0.092  -0.066   0.021   0.003   0.013
  0.025   0.001  -0.016   0.014  -0.007  -0.033   0.010   0.023  -0.027   0.006  -0.092   0.006  -0.002  -0.001  -0.002   0.000
 -0.039  -0.080  -0.018   0.026   0.005   0.064   0.072   0.002  -0.038   0.002  -0.066  -0.002   0.268  -0.018  -0.004  -0.030
 -0.014  -0.033  -0.004  -0.115  -0.021  -0.027   0.051   0.034   0.132   0.041   0.021  -0.001  -0.018   0.280   0.029   0.002
 -0.055  -0.015  -0.061  -0.044  -0.000   0.045  -0.032   0.049   0.038   0.003   0.003  -0.002  -0.004   0.029   0.293   0.000
  0.002  -0.001   0.007  -0.001   0.005   0.003   0.013  -0.013   0.002  -0.021   0.013   0.000  -0.030   0.002   0.000   0.004
  0.003  -0.002  -0.011   0.016   0.001  -0.000   0.008   0.018  -0.021  -0.006   0.006   0.000   0.002  -0.030  -0.004  -0.000
 -0.000   0.003   0.011  -0.001  -0.003   0.009   0.001  -0.016   0.008   0.004   0.002  -0.000   0.001  -0.004  -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
 -----------------------------------------------------------------------------------------------
   0.454E+02 0.968E+02 0.475E+02   -.458E+02 -.990E+02 -.495E+02   0.310E+00 0.180E+01 0.841E-01   0.262E-01 0.123E+00 0.313E-02
   0.227E+02 -.927E+02 0.589E+02   -.230E+02 0.928E+02 -.578E+02   0.181E+00 0.427E+00 -.764E+00   0.760E-01 -.106E-01 0.218E-01
   0.329E+02 -.947E+02 -.445E+02   -.327E+02 0.943E+02 0.454E+02   -.372E+00 0.799E-01 0.884E+00   0.215E+00 -.228E-01 0.229E-02
   -.637E+02 -.104E+03 -.765E+02   0.666E+02 0.108E+03 0.783E+02   -.118E+01 -.174E+01 0.116E+01   -.137E+00 -.715E-01 0.528E-01
   0.346E+02 -.668E+02 0.427E+02   -.334E+02 0.680E+02 -.419E+02   -.136E+01 -.580E+00 -.179E+01   -.164E+00 -.225E+00 -.121E+00
   0.473E+02 -.261E+02 -.306E+02   -.500E+02 0.268E+02 0.304E+02   0.926E+00 0.654E+00 -.138E+01   -.284E+00 -.282E+00 0.144E+00
   -.436E+02 0.158E+03 -.609E+02   0.425E+02 -.157E+03 0.589E+02   0.121E+01 -.322E+00 0.246E+01   -.262E+00 -.241E+00 -.264E+00
   -.249E+02 -.472E+02 0.372E+02   0.248E+02 0.457E+02 -.390E+02   -.360E+00 0.847E+00 0.142E+01   0.213E+00 -.232E+00 -.235E+00
   0.191E+02 0.662E+02 -.341E+02   -.193E+02 -.663E+02 0.354E+02   0.953E+00 0.558E+00 -.693E+00   0.953E-01 0.107E-01 -.135E-01
   0.645E+01 0.194E+00 -.107E+02   -.631E+01 0.261E+00 0.897E+01   0.295E+00 0.444E+00 0.766E+00   -.101E-01 0.969E-01 -.325E-01
   -.451E+01 -.750E+02 0.377E+02   0.545E+01 0.742E+02 -.370E+02   -.233E+01 0.177E+01 0.183E+00   -.822E-01 0.219E-01 0.108E+00
   -.361E+02 0.386E+02 -.396E+02   0.360E+02 -.401E+02 0.396E+02   -.660E+00 -.156E+01 -.791E+00   0.580E-01 0.110E+00 0.277E-01
   -.226E+02 0.502E+02 0.248E+02   0.228E+02 -.499E+02 -.249E+02   0.391E+00 -.836E+00 0.129E+00   -.339E-01 0.121E+00 0.716E-02
   0.966E+01 0.327E+02 0.244E+02   -.993E+01 -.327E+02 -.247E+02   0.149E+01 -.106E+01 0.734E+00   0.180E+00 -.124E+00 0.595E-01
   0.495E+00 -.173E+02 -.350E+01   -.896E+00 0.160E+02 0.346E+01   0.971E+00 0.954E-01 -.764E+00   -.106E+00 0.929E-01 -.949E-01
   -.229E+02 0.809E+02 0.251E+02   0.233E+02 -.809E+02 -.256E+02   -.334E+00 -.892E-01 0.885E+00   -.998E-01 -.162E-01 0.934E-01
 -----------------------------------------------------------------------------------------------
   0.175E+00 0.169E+00 -.230E+01   -.178E-13 0.426E-13 0.000E+00   0.138E+00 0.485E+00 0.253E+01   -.316E+00 -.648E+00 -.240E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23553      4.28165      6.02413        -0.038795     -0.252639     -1.896395
      5.44304      1.69051      5.56579        -0.044329      0.580123      0.334298
      5.04794      1.33323      2.19789         0.025884     -0.376974      1.762866
      2.36241      0.31567      2.46842         1.537222      1.927159      2.965408
      0.43400      0.06138      0.39351        -0.397222      0.375732     -1.057409
      0.23029      6.28304      3.67530        -2.076525      1.100991     -1.384341
      1.87394      4.56889      1.62495        -0.209067      0.651458      0.175105
      3.70425      0.13471      0.32501        -0.239461     -0.916414     -0.651273
      5.11497      4.57088      1.81187         0.861024      0.463016      0.538029
      6.40454      3.00417      3.62309         0.424596      0.995496     -1.035774
      2.35592      1.40850      4.93446        -1.469167      1.062080      0.973055
      3.27387      3.11167      3.10415        -0.731419     -2.958111     -0.775759
      3.65837      3.47056      6.18636         0.533632     -0.412905      0.051372
      4.24348      5.69218      4.21759         1.407273     -1.109870      0.471178
      1.11145      2.36919      1.06027         0.463522     -1.049966     -0.893021
      2.02851      4.79862      4.87699        -0.050567     -0.073102      0.416360
 -----------------------------------------------------------------------------------
    total drift:                               -0.003398      0.006074     -0.006301


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.29138375 eV

  energy  without entropy=     -176.29645776  energy(sigma->0) =     -176.29307509
 


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9830

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.291384  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.740254 eV

  maximum distance moved by ions :      0.22E-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    2.01: real time    2.02


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.12: real time    1.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.7924104E-01  (-0.3912670E-01)
 number of electron     111.9999958 magnetization 
 augmentation part       25.2375977 magnetization 

 Broyden mixing:
  rms(total) = 0.38543E-01    rms(broyden)= 0.37971E-01
  rms(prec ) = 0.62298E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6457.35244092
  -Hartree energ DENC   =     -1023.91908783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.64787757
  PAW double counting   =     15514.40857436   -14662.07895116
  entropy T*S    EENTRO =         0.00498184
  eigenvalues    EBANDS =      -257.11698658
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.37065740 eV

  energy without entropy =     -176.37563924  energy(sigma->0) =     -176.37231801


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5270709E-02  (-0.6251582E-02)
 number of electron     111.9999958 magnetization 
 augmentation part       25.2427083 magnetization 

 Broyden mixing:
  rms(total) = 0.32705E-01    rms(broyden)= 0.32661E-01
  rms(prec ) = 0.54587E-01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6457.35244092
  -Hartree energ DENC   =     -1023.42100804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.66502938
  PAW double counting   =     15506.18913542   -14653.87722090
  entropy T*S    EENTRO =         0.00399718
  eigenvalues    EBANDS =      -257.58449192
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.37592811 eV

  energy without entropy =     -176.37992529  energy(sigma->0) =     -176.37726050


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




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

 eigenvalue-minimisations  :   975
 total energy-change (2. order) : 0.2200099E-02  (-0.1410288E-03)
 number of electron     111.9999958 magnetization 
 augmentation part       25.2400828 magnetization 

 Broyden mixing:
  rms(total) = 0.17391E-01    rms(broyden)= 0.17383E-01
  rms(prec ) = 0.22803E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1779
  1.8469  0.5088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6457.35244092
  -Hartree energ DENC   =     -1023.61576091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.65661576
  PAW double counting   =     15503.81438412   -14651.49446971
  entropy T*S    EENTRO =         0.00399718
  eigenvalues    EBANDS =      -257.40395247
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.37372801 eV

  energy without entropy =     -176.37772519  energy(sigma->0) =     -176.37506040


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




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


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

 eigenvalue-minimisations  :   945
 total energy-change (2. order) : 0.8766524E-04  (-0.8568875E-05)
 number of electron     111.9999958 magnetization 
 augmentation part       25.2400828 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6457.35244092
  -Hartree energ DENC   =     -1023.56724917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.65679994
  PAW double counting   =     15499.82306827   -14647.50220631
  entropy T*S    EENTRO =         0.00399718
  eigenvalues    EBANDS =      -257.45313991
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.37364035 eV

  energy without entropy =     -176.37763752  energy(sigma->0) =     -176.37497274


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




 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 -36.3801       2 -36.5346       3 -36.5654       4 -36.2762       5 -33.8132
       6 -33.9245       7 -33.5356       8 -34.0634       9 -34.7584      10 -35.1184
      11 -34.9259      12 -34.2822      13 -39.0053      14 -38.7786      15 -38.6494
      16 -38.9216
 
 
 
 E-fermi :   6.7600     XC(G=0): -12.6565     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6184      2.00000
      2     -24.4929      2.00000
      3     -24.4440      2.00000
      4     -24.4205      2.00000
      5     -24.4029      2.00000
      6     -24.3798      2.00000
      7     -24.2523      2.00000
      8     -24.1930      2.00000
      9     -24.1526      2.00000
     10     -24.1041      2.00000
     11     -23.9437      2.00000
     12     -23.6996      2.00000
     13      -1.3928      2.00000
     14       1.2432      2.00000
     15       1.5151      2.00000
     16       1.5926      2.00000
     17       1.7238      2.00000
     18       1.8266      2.00000
     19       1.9519      2.00000
     20       2.1820      2.00000
     21       2.2346      2.00000
     22       2.3047      2.00000
     23       2.4466      2.00000
     24       2.6348      2.00000
     25       2.7987      2.00000
     26       2.8167      2.00000
     27       2.8715      2.00000
     28       2.9644      2.00000
     29       3.1992      2.00000
     30       3.2281      2.00000
     31       3.4457      2.00000
     32       3.5709      2.00000
     33       3.6529      2.00000
     34       3.7258      2.00000
     35       3.8438      2.00000
     36       3.8815      2.00000
     37       4.0550      2.00000
     38       4.1313      2.00000
     39       4.2494      2.00000
     40       4.2927      2.00000
     41       4.5009      2.00000
     42       4.5751      2.00000
     43       4.6720      2.00000
     44       4.7407      2.00000
     45       4.9021      2.00000
     46       5.0814      2.00000
     47       5.1816      2.00000
     48       5.3420      2.00000
     49       5.4356      2.00000
     50       5.4814      2.00000
     51       5.5599      2.00000
     52       5.7014      2.00000
     53       5.7684      2.00000
     54       5.9777      2.00000
     55       6.1850      2.00000
     56       6.2812      2.00000
     57       6.8180      0.00000
     58       7.0943     -0.00000
     59       7.2186     -0.00000
     60       7.2844     -0.00000
     61       7.3150     -0.00000
     62       7.5308     -0.00000
     63       7.6442     -0.00000
     64       7.8249     -0.00000
     65       7.9292     -0.00000
     66       7.9684     -0.00000
     67       8.1140     -0.00000
     68       8.2308     -0.00000
     69       8.2412     -0.00000
     70       8.4244     -0.00000
     71       8.5191     -0.00000
     72       8.6987      0.00000
     73       8.8073      0.00000
     74       8.8292      0.00000
     75       9.0963      0.00000
     76       9.2680      0.00000
     77       9.3358      0.00000
     78       9.4466      0.00000
     79       9.6480      0.00000
     80       9.7050      0.00000
     81       9.7530      0.00000
     82       9.8460      0.00000
     83      10.0157      0.00000
     84      10.1148      0.00000
     85      10.3146      0.00000
     86      10.3567      0.00000
     87      10.4800      0.00000
     88      10.6165      0.00000
     89      10.6899      0.00000
     90      10.7321      0.00000
     91      10.8063      0.00000
     92      10.9108      0.00000
     93      11.0642      0.00000
     94      11.1409      0.00000
     95      11.2619      0.00000
     96      11.3717      0.00000
     97      11.4608      0.00000
     98      11.6534      0.00000
     99      11.7185      0.00000
    100      11.8468      0.00000
    101      11.9736      0.00000
    102      12.3922      0.00000
    103      12.7610      0.00000
    104      12.8143      0.00000
    105      13.1832      0.00000
    106      14.5821      0.00000
    107      15.2210      0.00000
    108      15.6849      0.00000
    109      16.2175      0.00000
    110      16.2703      0.00000
    111      16.5930      0.00000
    112      16.9737      0.00000
    113      17.4374      0.00000
    114      17.5321      0.00000
    115      17.8514      0.00000
    116      17.8654      0.00000
    117      18.1409      0.00000
    118      18.4880      0.00000
    119      18.8487      0.00000
    120      19.1459      0.00000
    121      19.2112      0.00000
    122      19.4342      0.00000
    123      19.5761      0.00000
    124      19.8341      0.00000
    125      19.8936      0.00000
    126      20.0862      0.00000
    127      20.2840      0.00000
    128      20.4662      0.00000
    129      20.6220      0.00000
    130      20.7999      0.00000
    131      20.8257      0.00000
    132      20.8923      0.00000
    133      21.0604      0.00000
    134      21.4574      0.00000
    135      21.6889      0.00000
    136      21.8038      0.00000
    137      22.0807      0.00000
    138      22.1546      0.00000
    139      22.1870      0.00000
    140      22.4068      0.00000
    141      22.6806      0.00000
    142      22.9418      0.00000
    143      23.0860      0.00000
    144      23.3425      0.00000
    145      23.3745      0.00000
    146      23.4708      0.00000
    147      23.6642      0.00000
    148      23.8845      0.00000
    149      24.2633      0.00000
    150      24.4690      0.00000
    151      24.6269      0.00000
    152      24.6781      0.00000
    153      24.9483      0.00000
    154      25.2550      0.00000
    155      25.5106      0.00000
    156      25.5820      0.00000
    157      25.8076      0.00000
    158      25.9523      0.00000
    159      26.0263      0.00000
    160      26.4561      0.00000
    161      26.6165      0.00000
    162      26.7248      0.00000
    163      26.9671      0.00000
    164      27.1908      0.00000
    165      27.4447      0.00000
    166      27.8015      0.00000
    167      27.8872      0.00000
    168      28.0341      0.00000
    169      28.1369      0.00000
    170      28.2469      0.00000
    171      28.4360      0.00000
    172      28.4905      0.00000
    173      28.5728      0.00000
    174      29.1961      0.00000
    175      29.3024      0.00000
    176      29.5258      0.00000
    177      29.5564      0.00000
    178      29.8060      0.00000
    179      29.9699      0.00000
    180      30.0590      0.00000
    181      30.3161      0.00000
    182      30.5092      0.00000
    183      30.6696      0.00000
    184      30.9713      0.00000
    185      31.2630      0.00000
    186      31.3353      0.00000
    187      31.5570      0.00000
    188      31.7385      0.00000
    189      31.8979      0.00000
    190      32.0530      0.00000
    191      32.1421      0.00000
    192      32.4022      0.00000
    193      32.6144      0.00000
    194      32.8227      0.00000
    195      33.0560      0.00000
    196      33.1663      0.00000
    197      33.2988      0.00000
    198      33.3873      0.00000
    199      33.5207      0.00000
    200      33.7118      0.00000
    201      33.8389      0.00000
    202      34.0111      0.00000
    203      34.2623      0.00000
    204      34.3243      0.00000
    205      34.3967      0.00000
    206      34.4815      0.00000
    207      34.6204      0.00000
    208      34.6547      0.00000
    209      34.7348      0.00000
    210      34.8101      0.00000
    211      35.0955      0.00000
    212      35.1945      0.00000
    213      35.3549      0.00000
    214      35.4747      0.00000
    215      35.7283      0.00000
    216      35.7806      0.00000
    217      36.1480      0.00000
    218      36.3110      0.00000
    219      36.4701      0.00000
    220      36.5307      0.00000
    221      36.6422      0.00000
    222      36.7929      0.00000
    223      36.9447      0.00000
    224      37.0162      0.00000
    225      37.2201      0.00000
    226      37.3896      0.00000
    227      37.4928      0.00000
    228      37.6719      0.00000
    229      37.8518      0.00000
    230      37.8791      0.00000
    231      38.0949      0.00000
    232      38.1975      0.00000
    233      38.4216      0.00000
    234      38.5585      0.00000
    235      38.6209      0.00000
    236      38.6708      0.00000
    237      38.7420      0.00000
    238      39.0264      0.00000
    239      39.2015      0.00000
    240      39.3549      0.00000
    241      39.3826      0.00000
    242      39.5089      0.00000
    243      39.5454      0.00000
    244      39.7434      0.00000
    245      39.8357      0.00000
    246      40.0326      0.00000
    247      40.1442      0.00000
    248      40.2281      0.00000
    249      40.4522      0.00000
    250      40.6933      0.00000
    251      40.7663      0.00000
    252      40.9588      0.00000
    253      41.0223      0.00000
    254      41.1507      0.00000
    255      41.3138      0.00000
    256      41.4169      0.00000
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    260      41.5526      0.00000
    261      41.5807      0.00000
    262      41.6392      0.00000
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    275      41.9807      0.00000
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    278      42.0902      0.00000
    279      42.1082      0.00000
    280      42.1599      0.00000
    281      42.2206      0.00000
    282      42.2608      0.00000
    283      42.2640      0.00000
    284      42.3358      0.00000
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    300      44.2580      0.00000
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    308      45.4949      0.00000
    309      45.6117      0.00000
    310      45.7471      0.00000
    311      45.9586      0.00000
    312      46.0204      0.00000
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    318      46.9662      0.00000
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    320      47.2728      0.00000
    321      47.3231      0.00000
    322      47.3952      0.00000
    323      47.4188      0.00000
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    336      48.1476      0.00000
    337      48.2329      0.00000
    338      48.4508      0.00000
    339      48.5779      0.00000
    340      48.8673      0.00000
    341      49.0432      0.00000
    342      49.2103      0.00000
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    348      49.8383      0.00000
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    373      53.5623      0.00000
    374      53.7789      0.00000
    375      53.8047      0.00000
    376      53.9991      0.00000
    377      54.1431      0.00000
    378      54.3415      0.00000
    379      54.4936      0.00000
    380      54.6619      0.00000
    381      54.7687      0.00000
    382      54.8552      0.00000
    383      55.1531      0.00000
    384      55.2753      0.00000
    385      55.3988      0.00000
    386      55.4570      0.00000
    387      55.5274      0.00000
    388      55.7110      0.00000
    389      55.7686      0.00000
    390      55.9317      0.00000
    391      56.2982      0.00000
    392      56.4139      0.00000
    393      56.5014      0.00000
    394      56.6093      0.00000
    395      56.7814      0.00000
    396      56.8117      0.00000
    397      56.9622      0.00000
    398      57.0609      0.00000
    399      57.2105      0.00000
    400      57.2657      0.00000
    401      57.5402      0.00000
    402      57.5916      0.00000
    403      57.6688      0.00000
    404      57.8579      0.00000
    405      57.9224      0.00000
    406      58.1688      0.00000
    407      58.3547      0.00000
    408      58.4729      0.00000
    409      58.6303      0.00000
    410      58.6569      0.00000
    411      58.7786      0.00000
    412      58.9685      0.00000
    413      59.0574      0.00000
    414      59.2762      0.00000
    415      59.3121      0.00000
    416      59.5409      0.00000
    417      59.6643      0.00000
    418      59.8339      0.00000
    419      59.9905      0.00000
    420      60.0183      0.00000
    421      60.1722      0.00000
    422      60.3052      0.00000
    423      60.4116      0.00000
    424      60.4886      0.00000
    425      60.5990      0.00000
    426      60.6937      0.00000
    427      61.0152      0.00000
    428      61.0719      0.00000
    429      61.2187      0.00000
    430      61.3553      0.00000
    431      61.4490      0.00000
    432      61.5570      0.00000
    433      61.6227      0.00000
    434      61.7498      0.00000
    435      61.9925      0.00000
    436      62.1986      0.00000
    437      62.3324      0.00000
    438      62.4831      0.00000
    439      62.5627      0.00000
    440      62.7410      0.00000
    441      62.8177      0.00000
    442      63.1024      0.00000
    443      63.1383      0.00000
    444      63.1987      0.00000
    445      63.3320      0.00000
    446      63.5873      0.00000
    447      63.6907      0.00000
    448      63.7778      0.00000
    449      63.8000      0.00000
    450      63.9354      0.00000
    451      64.0782      0.00000
    452      64.1566      0.00000
    453      64.2164      0.00000
    454      64.4784      0.00000
    455      64.5914      0.00000
    456      64.6430      0.00000
    457      64.7329      0.00000
    458      64.8580      0.00000
    459      64.9806      0.00000
    460      65.0730      0.00000
    461      65.1793      0.00000
    462      65.2280      0.00000
    463      65.4953      0.00000
    464      65.7835      0.00000
    465      65.8750      0.00000
    466      65.9833      0.00000
    467      66.2077      0.00000
    468      66.2876      0.00000
    469      66.3280      0.00000
    470      66.5763      0.00000
    471      66.8020      0.00000
    472      66.8406      0.00000
    473      66.9871      0.00000
    474      67.0525      0.00000
    475      67.4448      0.00000
    476      67.5954      0.00000
    477      67.8024      0.00000
    478      68.0392      0.00000
    479      68.2622      0.00000
    480      68.4494      0.00000
    481      68.6793      0.00000
    482      68.8096      0.00000
    483      69.0780      0.00000
    484      69.2441      0.00000
    485      69.4372      0.00000
    486      69.8396      0.00000
    487      70.1392      0.00000
    488      70.3124      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.182   0.014  -0.016  -0.013   0.002  -7.409   0.014  -0.016
  0.014  -7.190  -0.003   0.003   0.005   0.014  -7.416  -0.003
 -0.016  -0.003  -7.207   0.005   0.005  -0.016  -0.003  -7.433
 -0.013   0.003   0.005  -7.196   0.007  -0.013   0.003   0.005
  0.002   0.005   0.005   0.007  -7.178   0.002   0.004   0.005
 -7.409   0.014  -0.016  -0.013   0.002  -7.624   0.014  -0.015
  0.014  -7.416  -0.003   0.003   0.004   0.014  -7.632  -0.003
 -0.016  -0.003  -7.433   0.005   0.005  -0.015  -0.003  -7.649
 -0.013   0.003   0.005  -7.422   0.007  -0.013   0.002   0.005
  0.002   0.004   0.005   0.007  -7.404   0.002   0.004   0.005
 -0.009   0.007   0.006  -0.008   0.003  -0.009   0.007   0.006
 -0.019   0.014   0.011  -0.015   0.006  -0.019   0.014   0.011
  0.017   0.035  -0.027  -0.001  -0.043   0.017   0.036  -0.027
 -0.001   0.030   0.036   0.004  -0.004  -0.001   0.029   0.036
  0.033  -0.001  -0.014   0.027   0.011   0.033  -0.001  -0.014
  0.022   0.047  -0.034  -0.001  -0.055   0.023   0.047  -0.034
 -0.001   0.038   0.047   0.006  -0.005  -0.001   0.038   0.047
  0.042  -0.001  -0.018   0.037   0.015   0.042  -0.001  -0.018
 total augmentation occupancy for first ion, spin component:           1
  2.265  -0.150  -0.316   0.202  -0.052  -3.301   0.164   0.392  -0.201   0.058  -0.263   0.024  -0.038  -0.012  -0.056   0.002
 -0.150   2.368   0.038   0.342  -0.283   0.171  -3.487  -0.052  -0.373   0.338  -0.118   0.001  -0.076  -0.032  -0.016  -0.001
 -0.316   0.038   2.283  -0.038  -0.013   0.384  -0.052  -3.329   0.031   0.067   0.076  -0.016  -0.018  -0.002  -0.059   0.007
  0.202   0.342  -0.038   2.201  -0.196  -0.210  -0.374   0.026  -3.331   0.243   0.045   0.014   0.026  -0.112  -0.043  -0.001
 -0.052  -0.283  -0.013  -0.196   2.640   0.057   0.339   0.066   0.252  -3.610  -0.045  -0.006   0.004  -0.020   0.000   0.005
 -3.301   0.171   0.384  -0.210   0.057   5.210  -0.106  -0.605   0.141  -0.040   0.441  -0.032   0.062  -0.027   0.044   0.003
  0.164  -3.487  -0.052  -0.374   0.339  -0.106   5.549   0.109   0.350  -0.491   0.178   0.010   0.068   0.050  -0.032   0.013
  0.392  -0.052  -3.329   0.026   0.066  -0.605   0.109   5.247  -0.076  -0.078  -0.005   0.023   0.003   0.029   0.047  -0.013
 -0.201  -0.373   0.031  -3.331   0.252   0.141   0.350  -0.076   5.418  -0.385  -0.091  -0.026  -0.038   0.128   0.035   0.002
  0.058   0.338   0.067   0.243  -3.610  -0.040  -0.491  -0.078  -0.385   5.613   0.064   0.006   0.002   0.041   0.003  -0.020
 -0.263  -0.118   0.076   0.045  -0.045   0.441   0.178  -0.005  -0.091   0.064   2.152  -0.092  -0.068   0.019   0.003   0.013
  0.024   0.001  -0.016   0.014  -0.006  -0.032   0.010   0.023  -0.026   0.006  -0.092   0.006  -0.002  -0.001  -0.001   0.000
 -0.038  -0.076  -0.018   0.026   0.004   0.062   0.068   0.003  -0.038   0.002  -0.068  -0.002   0.268  -0.018  -0.005  -0.030
 -0.012  -0.032  -0.002  -0.112  -0.020  -0.027   0.050   0.029   0.128   0.041   0.019  -0.001  -0.018   0.279   0.028   0.002
 -0.056  -0.016  -0.059  -0.043   0.000   0.044  -0.032   0.047   0.035   0.003   0.003  -0.001  -0.005   0.028   0.293   0.000
  0.002  -0.001   0.007  -0.001   0.005   0.003   0.013  -0.013   0.002  -0.020   0.013   0.000  -0.030   0.002   0.000   0.004
  0.003  -0.002  -0.011   0.015   0.001  -0.000   0.007   0.018  -0.020  -0.006   0.005   0.000   0.002  -0.030  -0.004  -0.000
  0.000   0.003   0.011  -0.001  -0.003   0.008   0.001  -0.016   0.007   0.004   0.002  -0.000   0.001  -0.004  -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+02 0.966E+02 0.466E+02   -.452E+02 -.987E+02 -.485E+02   0.368E+00 0.183E+01 0.988E-01   0.295E-02 0.190E-01 -.268E-01
   0.215E+02 -.924E+02 0.601E+02   -.216E+02 0.926E+02 -.590E+02   0.200E+00 0.394E+00 -.779E+00   -.503E-01 -.403E-01 -.135E-01
   0.314E+02 -.952E+02 -.456E+02   -.308E+02 0.947E+02 0.465E+02   -.328E+00 0.866E-01 0.801E+00   -.670E-01 -.461E-01 0.367E-02
   -.643E+02 -.104E+03 -.735E+02   0.671E+02 0.107E+03 0.750E+02   -.126E+01 -.177E+01 0.117E+01   0.135E-01 -.292E-01 -.176E-02
   0.327E+02 -.662E+02 0.426E+02   -.319E+02 0.668E+02 -.419E+02   -.134E+01 -.490E+00 -.177E+01   0.183E+00 0.688E-01 0.605E-01
   0.493E+02 -.267E+02 -.322E+02   -.528E+02 0.271E+02 0.324E+02   0.109E+01 0.690E+00 -.139E+01   0.145E+00 -.125E-01 -.481E-01
   -.429E+02 0.158E+03 -.606E+02   0.413E+02 -.157E+03 0.582E+02   0.115E+01 -.317E+00 0.244E+01   0.143E+00 0.137E+00 0.758E-01
   -.217E+02 -.466E+02 0.366E+02   0.218E+02 0.448E+02 -.386E+02   -.223E+00 0.975E+00 0.138E+01   -.178E+00 -.624E-01 -.111E-01
   0.181E+02 0.666E+02 -.338E+02   -.181E+02 -.667E+02 0.349E+02   0.103E+01 0.536E+00 -.766E+00   -.559E-01 0.333E-01 0.398E-01
   0.638E+01 0.110E+01 -.998E+01   -.632E+01 -.568E+00 0.816E+01   0.254E+00 0.370E+00 0.738E+00   0.468E-01 0.558E-02 -.403E-02
   -.484E+01 -.751E+02 0.363E+02   0.566E+01 0.745E+02 -.354E+02   -.227E+01 0.176E+01 0.215E+00   0.236E-01 -.385E-01 -.169E-01
   -.356E+02 0.376E+02 -.394E+02   0.356E+02 -.390E+02 0.394E+02   -.651E+00 -.146E+01 -.735E+00   -.577E-01 0.190E-01 0.939E-02
   -.224E+02 0.508E+02 0.248E+02   0.226E+02 -.504E+02 -.249E+02   0.394E+00 -.871E+00 0.148E+00   -.695E-01 0.242E-01 -.105E-01
   0.925E+01 0.326E+02 0.240E+02   -.922E+01 -.326E+02 -.243E+02   0.145E+01 -.106E+01 0.763E+00   -.933E-01 0.127E-01 -.868E-02
   0.364E+00 -.188E+02 -.380E+01   -.962E+00 0.179E+02 0.366E+01   0.945E+00 0.917E-01 -.685E+00   0.976E-01 -.441E-01 0.331E-01
   -.228E+02 0.808E+02 0.253E+02   0.230E+02 -.808E+02 -.257E+02   -.339E+00 -.574E-01 0.820E+00   0.995E-01 0.409E-01 -.333E-01
 -----------------------------------------------------------------------------------------------
   -.673E+00 -.796E+00 -.250E+01   -.213E-13 -.284E-13 0.711E-14   0.482E+00 0.703E+00 0.245E+01   0.183E+00 0.869E-01 0.475E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23520      4.28395      6.02111         0.015853     -0.211191     -1.794350
      5.43213      1.69341      5.57039         0.022542      0.560908      0.256665
      5.03953      1.33217      2.19578         0.187558     -0.375850      1.763327
      2.36124      0.32451      2.47966         1.588210      1.795674      2.716623
      0.43384      0.06557      0.39071        -0.376989      0.252943     -1.007315
      0.23752      6.28197      3.66659        -2.257760      1.079960     -1.255434
      1.88257      4.57262      1.62523        -0.320525      0.579997      0.117557
      3.71259      0.13228      0.32313        -0.345817     -0.882701     -0.596804
      5.11434      4.56915      1.81655         0.941443      0.435715      0.418044
      6.40552      3.00681      3.62680         0.370517      0.909226     -1.084886
      2.35139      1.40568      4.93141        -1.426610      1.050707      1.110485
      3.27163      3.10422      3.10717        -0.717550     -2.800486     -0.768791
      3.65927      3.47505      6.18643         0.551081     -0.444261      0.087437
      4.24554      5.69022      4.21286         1.390523     -1.076225      0.509244
      1.11379      2.36773      1.05345         0.443883     -0.856886     -0.796126
      2.02837      4.79780      4.88121        -0.073944     -0.023559      0.320981
 -----------------------------------------------------------------------------------
    total drift:                               -0.007585     -0.006028     -0.003344


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.37364035 eV

  energy  without entropy=     -176.37763752  energy(sigma->0) =     -176.37497274
 
 d Force = 0.8249904E-01[ 0.741E-01, 0.909E-01]  d Energy = 0.8225659E-01 0.242E-03
 d Force = 0.2045743E+01[ 0.195E+01, 0.214E+01]  d Ewald  = 0.2045663E+01 0.801E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9743

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.373640  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.822511 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= 0.997 BETA= 0.000
     LOOP+:  cpu time    3.97: real time    3.99


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.39: 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  :  1680
 total energy-change (2. order) :-0.8040774E-01  (-0.1334062E-03)
 number of electron     111.9999967 magnetization 
 augmentation part       25.2390579 magnetization 

 Broyden mixing:
  rms(total) = 0.83257E-02    rms(broyden)= 0.82766E-02
  rms(prec ) = 0.12744E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6459.47441145
  -Hartree energ DENC   =     -1021.31226097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.67803478
  PAW double counting   =     15482.22754701   -14629.91780272
  entropy T*S    EENTRO =         0.00449448
  eigenvalues    EBANDS =      -257.63479779
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.45413576 eV

  energy without entropy =     -176.45863023  energy(sigma->0) =     -176.45563391


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5594683E-03  (-0.5944874E-03)
 number of electron     111.9999967 magnetization 
 augmentation part       25.2391039 magnetization 

 Broyden mixing:
  rms(total) = 0.73397E-02    rms(broyden)= 0.73335E-02
  rms(prec ) = 0.14208E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5814
  0.5814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6459.47441145
  -Hartree energ DENC   =     -1021.41420841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.67556739
  PAW double counting   =     15482.86176282   -14630.54715092
  entropy T*S    EENTRO =         0.00455022
  eigenvalues    EBANDS =      -257.54080056
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.45469522 eV

  energy without entropy =     -176.45924545  energy(sigma->0) =     -176.45621196


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  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    0.66: real time    0.66

 eigenvalue-minimisations  :   937
 total energy-change (2. order) : 0.7248391E-04  (-0.1510430E-04)
 number of electron     111.9999967 magnetization 
 augmentation part       25.2391039 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6459.47441145
  -Hartree energ DENC   =     -1021.37168963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.67770913
  PAW double counting   =     15483.04149211   -14630.72845610
  entropy T*S    EENTRO =         0.00453099
  eigenvalues    EBANDS =      -257.57950999
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.45462274 eV

  energy without entropy =     -176.45915373  energy(sigma->0) =     -176.45613307


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




 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 -36.3703       2 -36.5366       3 -36.5601       4 -36.2867       5 -33.8200
       6 -33.9208       7 -33.5498       8 -34.0701       9 -34.7565      10 -35.1325
      11 -34.9073      12 -34.2813      13 -38.9959      14 -38.7937      15 -38.6598
      16 -38.9228
 
 
 
 E-fermi :   6.3432     XC(G=0): -12.6571     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6229      2.00000
      2     -24.4942      2.00000
      3     -24.4474      2.00000
      4     -24.4238      2.00000
      5     -24.4067      2.00000
      6     -24.3806      2.00000
      7     -24.2503      2.00000
      8     -24.1952      2.00000
      9     -24.1562      2.00000
     10     -24.1064      2.00000
     11     -23.9529      2.00000
     12     -23.7110      2.00000
     13      -1.3935      2.00000
     14       1.2422      2.00000
     15       1.5095      2.00000
     16       1.5965      2.00000
     17       1.7234      2.00000
     18       1.8263      2.00000
     19       1.9499      2.00000
     20       2.1884      2.00000
     21       2.2379      2.00000
     22       2.3077      2.00000
     23       2.4472      2.00000
     24       2.6364      2.00000
     25       2.8017      2.00000
     26       2.8188      2.00000
     27       2.8778      2.00000
     28       2.9694      2.00000
     29       3.2057      2.00000
     30       3.2192      2.00000
     31       3.4443      2.00000
     32       3.5711      2.00000
     33       3.6429      2.00000
     34       3.7300      2.00000
     35       3.8379      2.00000
     36       3.8763      2.00000
     37       4.0535      2.00000
     38       4.1293      2.00000
     39       4.2545      2.00000
     40       4.2873      2.00000
     41       4.5068      2.00000
     42       4.5624      2.00000
     43       4.6716      2.00000
     44       4.7349      2.00000
     45       4.9142      2.00000
     46       5.0772      2.00000
     47       5.1829      2.00000
     48       5.3383      2.00000
     49       5.4280      2.00000
     50       5.4873      2.00000
     51       5.5725      2.00000
     52       5.6917      2.00000
     53       5.7621      2.00000
     54       5.9694      2.00000
     55       6.1815      2.00448
     56       6.2859      1.99552
     57       6.8211     -0.00000
     58       7.1051     -0.00000
     59       7.2141     -0.00000
     60       7.2862     -0.00000
     61       7.3287     -0.00000
     62       7.5285     -0.00000
     63       7.6459     -0.00000
     64       7.8254     -0.00000
     65       7.9154     -0.00000
     66       7.9685     -0.00000
     67       8.1226     -0.00000
     68       8.2137     -0.00000
     69       8.2559      0.00000
     70       8.4288      0.00000
     71       8.5125      0.00000
     72       8.7075      0.00000
     73       8.8048      0.00000
     74       8.8265      0.00000
     75       9.0896      0.00000
     76       9.2698      0.00000
     77       9.3333      0.00000
     78       9.4394      0.00000
     79       9.6507      0.00000
     80       9.7039      0.00000
     81       9.7560      0.00000
     82       9.8330      0.00000
     83      10.0114      0.00000
     84      10.1055      0.00000
     85      10.3197      0.00000
     86      10.3499      0.00000
     87      10.4681      0.00000
     88      10.6182      0.00000
     89      10.6941      0.00000
     90      10.7267      0.00000
     91      10.8154      0.00000
     92      10.8986      0.00000
     93      11.0715      0.00000
     94      11.1431      0.00000
     95      11.2569      0.00000
     96      11.3732      0.00000
     97      11.4510      0.00000
     98      11.6639      0.00000
     99      11.7153      0.00000
    100      11.8531      0.00000
    101      11.9762      0.00000
    102      12.3903      0.00000
    103      12.7579      0.00000
    104      12.8012      0.00000
    105      13.1829      0.00000
    106      14.6030      0.00000
    107      15.2114      0.00000
    108      15.6842      0.00000
    109      16.2250      0.00000
    110      16.2757      0.00000
    111      16.5991      0.00000
    112      16.9699      0.00000
    113      17.4525      0.00000
    114      17.5163      0.00000
    115      17.8424      0.00000
    116      17.8719      0.00000
    117      18.1290      0.00000
    118      18.4795      0.00000
    119      18.8439      0.00000
    120      19.1355      0.00000
    121      19.2109      0.00000
    122      19.4395      0.00000
    123      19.5592      0.00000
    124      19.8315      0.00000
    125      19.8826      0.00000
    126      20.1068      0.00000
    127      20.2852      0.00000
    128      20.4708      0.00000
    129      20.6395      0.00000
    130      20.8019      0.00000
    131      20.8255      0.00000
    132      20.8971      0.00000
    133      21.0492      0.00000
    134      21.4561      0.00000
    135      21.6987      0.00000
    136      21.8014      0.00000
    137      22.0789      0.00000
    138      22.1602      0.00000
    139      22.1977      0.00000
    140      22.3938      0.00000
    141      22.6823      0.00000
    142      22.9415      0.00000
    143      23.0847      0.00000
    144      23.3475      0.00000
    145      23.3674      0.00000
    146      23.4849      0.00000
    147      23.6579      0.00000
    148      23.8846      0.00000
    149      24.2583      0.00000
    150      24.4854      0.00000
    151      24.6312      0.00000
    152      24.6734      0.00000
    153      24.9340      0.00000
    154      25.2539      0.00000
    155      25.5030      0.00000
    156      25.5794      0.00000
    157      25.8077      0.00000
    158      25.9367      0.00000
    159      26.0259      0.00000
    160      26.4518      0.00000
    161      26.5982      0.00000
    162      26.6940      0.00000
    163      26.9736      0.00000
    164      27.1860      0.00000
    165      27.4270      0.00000
    166      27.7828      0.00000
    167      27.9000      0.00000
    168      28.0446      0.00000
    169      28.1335      0.00000
    170      28.2518      0.00000
    171      28.4258      0.00000
    172      28.4898      0.00000
    173      28.5721      0.00000
    174      29.1999      0.00000
    175      29.3099      0.00000
    176      29.5160      0.00000
    177      29.5577      0.00000
    178      29.8027      0.00000
    179      29.9858      0.00000
    180      30.0852      0.00000
    181      30.3242      0.00000
    182      30.5144      0.00000
    183      30.6853      0.00000
    184      30.9725      0.00000
    185      31.2631      0.00000
    186      31.3348      0.00000
    187      31.5581      0.00000
    188      31.7417      0.00000
    189      31.9024      0.00000
    190      32.0646      0.00000
    191      32.1464      0.00000
    192      32.4154      0.00000
    193      32.6147      0.00000
    194      32.8154      0.00000
    195      33.0482      0.00000
    196      33.1620      0.00000
    197      33.2988      0.00000
    198      33.3955      0.00000
    199      33.5112      0.00000
    200      33.6934      0.00000
    201      33.8345      0.00000
    202      34.0138      0.00000
    203      34.2625      0.00000
    204      34.3304      0.00000
    205      34.3952      0.00000
    206      34.4853      0.00000
    207      34.6206      0.00000
    208      34.6404      0.00000
    209      34.7262      0.00000
    210      34.8172      0.00000
    211      35.0897      0.00000
    212      35.1952      0.00000
    213      35.3425      0.00000
    214      35.4944      0.00000
    215      35.7375      0.00000
    216      35.7933      0.00000
    217      36.1306      0.00000
    218      36.3041      0.00000
    219      36.4640      0.00000
    220      36.5413      0.00000
    221      36.6447      0.00000
    222      36.7953      0.00000
    223      36.9548      0.00000
    224      36.9951      0.00000
    225      37.2074      0.00000
    226      37.3719      0.00000
    227      37.5145      0.00000
    228      37.6585      0.00000
    229      37.8493      0.00000
    230      37.8802      0.00000
    231      38.0899      0.00000
    232      38.2025      0.00000
    233      38.4109      0.00000
    234      38.5503      0.00000
    235      38.6094      0.00000
    236      38.6498      0.00000
    237      38.7462      0.00000
    238      39.0289      0.00000
    239      39.1722      0.00000
    240      39.3529      0.00000
    241      39.4023      0.00000
    242      39.5175      0.00000
    243      39.5472      0.00000
    244      39.7420      0.00000
    245      39.8370      0.00000
    246      40.0393      0.00000
    247      40.1380      0.00000
    248      40.2281      0.00000
    249      40.4482      0.00000
    250      40.7105      0.00000
    251      40.7541      0.00000
    252      40.9607      0.00000
    253      41.0177      0.00000
    254      41.1245      0.00000
    255      41.3140      0.00000
    256      41.4244      0.00000
    257      41.4702      0.00000
    258      41.4804      0.00000
    259      41.5274      0.00000
    260      41.5542      0.00000
    261      41.5835      0.00000
    262      41.6395      0.00000
    263      41.6854      0.00000
    264      41.6963      0.00000
    265      41.7132      0.00000
    266      41.7347      0.00000
    267      41.7823      0.00000
    268      41.7909      0.00000
    269      41.8363      0.00000
    270      41.8765      0.00000
    271      41.8936      0.00000
    272      41.9195      0.00000
    273      41.9332      0.00000
    274      41.9483      0.00000
    275      41.9805      0.00000
    276      42.0030      0.00000
    277      42.0416      0.00000
    278      42.0935      0.00000
    279      42.1101      0.00000
    280      42.1704      0.00000
    281      42.2238      0.00000
    282      42.2565      0.00000
    283      42.2636      0.00000
    284      42.3420      0.00000
    285      42.4007      0.00000
    286      42.5117      0.00000
    287      42.5708      0.00000
    288      42.6751      0.00000
    289      42.7164      0.00000
    290      42.7430      0.00000
    291      43.0271      0.00000
    292      43.1073      0.00000
    293      43.2493      0.00000
    294      43.2883      0.00000
    295      43.4703      0.00000
    296      43.6141      0.00000
    297      43.7791      0.00000
    298      43.8963      0.00000
    299      44.0730      0.00000
    300      44.2724      0.00000
    301      44.4877      0.00000
    302      44.5658      0.00000
    303      44.6879      0.00000
    304      44.8586      0.00000
    305      44.9604      0.00000
    306      45.0102      0.00000
    307      45.2826      0.00000
    308      45.5121      0.00000
    309      45.6045      0.00000
    310      45.7612      0.00000
    311      45.9603      0.00000
    312      46.0193      0.00000
    313      46.3593      0.00000
    314      46.3744      0.00000
    315      46.5585      0.00000
    316      46.7463      0.00000
    317      46.8852      0.00000
    318      46.9760      0.00000
    319      47.0082      0.00000
    320      47.2684      0.00000
    321      47.3269      0.00000
    322      47.3964      0.00000
    323      47.4270      0.00000
    324      47.5198      0.00000
    325      47.5469      0.00000
    326      47.6304      0.00000
    327      47.6476      0.00000
    328      47.7083      0.00000
    329      47.7838      0.00000
    330      47.8019      0.00000
    331      47.8489      0.00000
    332      47.8708      0.00000
    333      47.9651      0.00000
    334      47.9779      0.00000
    335      48.0200      0.00000
    336      48.1637      0.00000
    337      48.2363      0.00000
    338      48.4399      0.00000
    339      48.5826      0.00000
    340      48.8784      0.00000
    341      49.0336      0.00000
    342      49.2034      0.00000
    343      49.3067      0.00000
    344      49.3707      0.00000
    345      49.5439      0.00000
    346      49.7494      0.00000
    347      49.8226      0.00000
    348      49.8474      0.00000
    349      50.0109      0.00000
    350      50.2405      0.00000
    351      50.2831      0.00000
    352      50.6365      0.00000
    353      50.6954      0.00000
    354      50.7945      0.00000
    355      51.0116      0.00000
    356      51.0610      0.00000
    357      51.4531      0.00000
    358      51.5783      0.00000
    359      51.7069      0.00000
    360      51.9732      0.00000
    361      52.0586      0.00000
    362      52.0732      0.00000
    363      52.2615      0.00000
    364      52.3304      0.00000
    365      52.3869      0.00000
    366      52.8069      0.00000
    367      52.9576      0.00000
    368      52.9988      0.00000
    369      53.0898      0.00000
    370      53.1663      0.00000
    371      53.4590      0.00000
    372      53.5428      0.00000
    373      53.5640      0.00000
    374      53.7856      0.00000
    375      53.8126      0.00000
    376      54.0000      0.00000
    377      54.1511      0.00000
    378      54.3782      0.00000
    379      54.4765      0.00000
    380      54.6378      0.00000
    381      54.7598      0.00000
    382      54.8576      0.00000
    383      55.1630      0.00000
    384      55.2753      0.00000
    385      55.4184      0.00000
    386      55.4407      0.00000
    387      55.5347      0.00000
    388      55.6839      0.00000
    389      55.7509      0.00000
    390      55.9348      0.00000
    391      56.3075      0.00000
    392      56.4321      0.00000
    393      56.5266      0.00000
    394      56.6182      0.00000
    395      56.7710      0.00000
    396      56.8194      0.00000
    397      56.9346      0.00000
    398      57.0607      0.00000
    399      57.1999      0.00000
    400      57.2569      0.00000
    401      57.5409      0.00000
    402      57.5886      0.00000
    403      57.6724      0.00000
    404      57.8623      0.00000
    405      57.9267      0.00000
    406      58.1671      0.00000
    407      58.3469      0.00000
    408      58.4743      0.00000
    409      58.6030      0.00000
    410      58.6343      0.00000
    411      58.7984      0.00000
    412      58.9664      0.00000
    413      59.0356      0.00000
    414      59.2676      0.00000
    415      59.3040      0.00000
    416      59.5341      0.00000
    417      59.6479      0.00000
    418      59.8108      0.00000
    419      59.9632      0.00000
    420      60.0129      0.00000
    421      60.1727      0.00000
    422      60.3166      0.00000
    423      60.4127      0.00000
    424      60.4860      0.00000
    425      60.5912      0.00000
    426      60.6812      0.00000
    427      61.0088      0.00000
    428      61.0709      0.00000
    429      61.2256      0.00000
    430      61.3584      0.00000
    431      61.4610      0.00000
    432      61.5505      0.00000
    433      61.6275      0.00000
    434      61.7371      0.00000
    435      61.9842      0.00000
    436      62.2132      0.00000
    437      62.3287      0.00000
    438      62.4736      0.00000
    439      62.5800      0.00000
    440      62.7454      0.00000
    441      62.8103      0.00000
    442      63.1086      0.00000
    443      63.1437      0.00000
    444      63.1797      0.00000
    445      63.3446      0.00000
    446      63.5907      0.00000
    447      63.6750      0.00000
    448      63.7788      0.00000
    449      63.8180      0.00000
    450      63.9533      0.00000
    451      64.0788      0.00000
    452      64.1672      0.00000
    453      64.2294      0.00000
    454      64.4865      0.00000
    455      64.5895      0.00000
    456      64.6441      0.00000
    457      64.7385      0.00000
    458      64.8733      0.00000
    459      64.9742      0.00000
    460      65.0716      0.00000
    461      65.1539      0.00000
    462      65.2436      0.00000
    463      65.5127      0.00000
    464      65.7527      0.00000
    465      65.8633      0.00000
    466      65.9769      0.00000
    467      66.2057      0.00000
    468      66.2728      0.00000
    469      66.3253      0.00000
    470      66.5736      0.00000
    471      66.7974      0.00000
    472      66.8326      0.00000
    473      66.9844      0.00000
    474      67.0265      0.00000
    475      67.4338      0.00000
    476      67.5864      0.00000
    477      67.8077      0.00000
    478      68.0167      0.00000
    479      68.2526      0.00000
    480      68.4540      0.00000
    481      68.6692      0.00000
    482      68.8316      0.00000
    483      69.0453      0.00000
    484      69.2030      0.00000
    485      69.3699      0.00000
    486      69.5480      0.00000
    487      69.9668      0.00000
    488      70.1259      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.180   0.014  -0.015  -0.014   0.002  -7.406   0.014  -0.015
  0.014  -7.188  -0.003   0.002   0.005   0.014  -7.414  -0.003
 -0.015  -0.003  -7.205   0.005   0.005  -0.015  -0.003  -7.431
 -0.014   0.002   0.005  -7.193   0.007  -0.014   0.002   0.005
  0.002   0.005   0.005   0.007  -7.176   0.002   0.005   0.005
 -7.406   0.014  -0.015  -0.014   0.002  -7.622   0.013  -0.015
  0.014  -7.414  -0.003   0.002   0.005   0.013  -7.630  -0.003
 -0.015  -0.003  -7.431   0.005   0.005  -0.015  -0.003  -7.647
 -0.014   0.002   0.005  -7.419   0.007  -0.014   0.002   0.005
  0.002   0.005   0.005   0.007  -7.402   0.002   0.005   0.005
 -0.008   0.007   0.006  -0.008   0.003  -0.008   0.008   0.006
 -0.018   0.014   0.012  -0.015   0.006  -0.018   0.015   0.011
  0.017   0.034  -0.027  -0.001  -0.043   0.017   0.034  -0.027
 -0.001   0.029   0.034   0.004  -0.004  -0.001   0.029   0.034
  0.033  -0.001  -0.014   0.025   0.011   0.033  -0.001  -0.014
  0.022   0.044  -0.034  -0.001  -0.055   0.022   0.045  -0.035
 -0.001   0.037   0.044   0.006  -0.005  -0.001   0.037   0.045
  0.042  -0.001  -0.018   0.034   0.015   0.042  -0.001  -0.018
 total augmentation occupancy for first ion, spin component:           1
  2.258  -0.150  -0.314   0.205  -0.055  -3.293   0.166   0.392  -0.206   0.062  -0.260   0.024  -0.037  -0.011  -0.056   0.002
 -0.150   2.345   0.035   0.343  -0.279   0.172  -3.456  -0.048  -0.371   0.332  -0.119   0.001  -0.072  -0.032  -0.016  -0.001
 -0.314   0.035   2.267  -0.048  -0.014   0.383  -0.048  -3.310   0.043   0.069   0.078  -0.016  -0.019   0.000  -0.057   0.007
  0.205   0.343  -0.048   2.196  -0.196  -0.216  -0.372   0.038  -3.323   0.241   0.052   0.013   0.025  -0.109  -0.042  -0.001
 -0.055  -0.279  -0.014  -0.196   2.630   0.062   0.333   0.068   0.251  -3.595  -0.049  -0.006   0.003  -0.020   0.002   0.005
 -3.293   0.172   0.383  -0.216   0.062   5.204  -0.109  -0.604   0.147  -0.044   0.438  -0.031   0.061  -0.028   0.043   0.003
  0.166  -3.456  -0.048  -0.372   0.333  -0.109   5.511   0.106   0.347  -0.485   0.178   0.011   0.066   0.049  -0.032   0.012
  0.392  -0.048  -3.310   0.038   0.068  -0.604   0.106   5.228  -0.087  -0.082  -0.009   0.024   0.003   0.025   0.046  -0.013
 -0.206  -0.371   0.043  -3.323   0.251   0.147   0.347  -0.087   5.409  -0.383  -0.097  -0.026  -0.037   0.124   0.033   0.002
  0.062   0.332   0.069   0.241  -3.595  -0.044  -0.485  -0.082  -0.383   5.596   0.069   0.005   0.003   0.041   0.002  -0.020
 -0.260  -0.119   0.078   0.052  -0.049   0.438   0.178  -0.009  -0.097   0.069   2.147  -0.092  -0.070   0.016   0.002   0.014
  0.024   0.001  -0.016   0.013  -0.006  -0.031   0.011   0.024  -0.026   0.005  -0.092   0.006  -0.002  -0.001  -0.001   0.000
 -0.037  -0.072  -0.019   0.025   0.003   0.061   0.066   0.003  -0.037   0.003  -0.070  -0.002   0.269  -0.017  -0.005  -0.030
 -0.011  -0.032   0.000  -0.109  -0.020  -0.028   0.049   0.025   0.124   0.041   0.016  -0.001  -0.017   0.279   0.028   0.002
 -0.056  -0.016  -0.057  -0.042   0.002   0.043  -0.032   0.046   0.033   0.002   0.002  -0.001  -0.005   0.028   0.293   0.000
  0.002  -0.001   0.007  -0.001   0.005   0.003   0.012  -0.013   0.002  -0.020   0.014   0.000  -0.030   0.002   0.000   0.004
  0.003  -0.002  -0.011   0.015   0.001   0.000   0.007   0.018  -0.019  -0.006   0.005   0.000   0.002  -0.030  -0.004  -0.000
 -0.000   0.003   0.010  -0.000  -0.003   0.009   0.001  -0.015   0.007   0.005   0.003  -0.000   0.001  -0.004  -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
 -----------------------------------------------------------------------------------------------
   0.442E+02 0.963E+02 0.456E+02   -.445E+02 -.984E+02 -.474E+02   0.424E+00 0.186E+01 0.114E+00   -.420E-02 -.990E-02 0.656E-02
   0.202E+02 -.922E+02 0.611E+02   -.204E+02 0.924E+02 -.601E+02   0.210E+00 0.349E+00 -.793E+00   0.623E-03 0.141E-01 0.135E-01
   0.297E+02 -.957E+02 -.463E+02   -.291E+02 0.952E+02 0.474E+02   -.289E+00 0.113E+00 0.715E+00   0.872E-02 0.114E-01 -.121E-01
   -.646E+02 -.103E+03 -.704E+02   0.676E+02 0.107E+03 0.717E+02   -.136E+01 -.182E+01 0.117E+01   0.613E-03 0.240E-02 -.611E-02
   0.314E+02 -.651E+02 0.426E+02   -.304E+02 0.657E+02 -.418E+02   -.130E+01 -.372E+00 -.173E+01   -.293E-01 -.167E-01 0.666E-02
   0.516E+02 -.270E+02 -.340E+02   -.553E+02 0.273E+02 0.342E+02   0.127E+01 0.740E+00 -.141E+01   -.284E-01 -.123E-01 0.541E-02
   -.416E+02 0.157E+03 -.599E+02   0.401E+02 -.157E+03 0.576E+02   0.112E+01 -.295E+00 0.241E+01   -.174E-01 -.285E-01 -.281E-01
   -.192E+02 -.458E+02 0.361E+02   0.188E+02 0.438E+02 -.380E+02   -.956E-01 0.109E+01 0.135E+01   0.340E-01 0.682E-02 0.135E-01
   0.169E+02 0.670E+02 -.333E+02   -.170E+02 -.671E+02 0.345E+02   0.110E+01 0.498E+00 -.841E+00   0.446E-02 -.846E-02 -.970E-02
   0.643E+01 0.187E+01 -.918E+01   -.630E+01 -.135E+01 0.736E+01   0.206E+00 0.298E+00 0.710E+00   -.678E-02 0.321E-02 -.609E-03
   -.501E+01 -.754E+02 0.347E+02   0.586E+01 0.747E+02 -.338E+02   -.222E+01 0.174E+01 0.249E+00   -.217E-02 0.841E-02 0.660E-02
   -.353E+02 0.365E+02 -.392E+02   0.351E+02 -.377E+02 0.391E+02   -.638E+00 -.136E+01 -.677E+00   0.987E-02 0.156E-02 -.672E-02
   -.223E+02 0.514E+02 0.247E+02   0.225E+02 -.509E+02 -.248E+02   0.387E+00 -.897E+00 0.177E+00   0.156E-01 0.637E-03 0.102E-01
   0.860E+01 0.327E+02 0.236E+02   -.868E+01 -.327E+02 -.238E+02   0.141E+01 -.104E+01 0.784E+00   0.124E-01 -.101E-01 0.340E-02
   0.515E+00 -.206E+02 -.393E+01   -.981E+00 0.198E+02 0.387E+01   0.932E+00 0.869E-01 -.616E+00   -.164E-01 0.124E-01 -.678E-02
   -.223E+02 0.808E+02 0.254E+02   0.226E+02 -.807E+02 -.259E+02   -.350E+00 -.235E-01 0.753E+00   -.996E-02 -.108E-01 0.841E-02
 -----------------------------------------------------------------------------------------------
   -.798E+00 -.942E+00 -.237E+01   -.462E-13 0.853E-13 0.639E-13   0.818E+00 0.976E+00 0.236E+01   -.283E-01 -.359E-01 0.412E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23489      4.28611      6.01744         0.066446     -0.181241     -1.694813
      5.42151      1.69645      5.57498         0.085788      0.522894      0.168907
      5.03141      1.33099      2.19443         0.319637     -0.364507      1.743977
      2.36074      0.33385      2.49170         1.629158      1.624618      2.429789
      0.43352      0.06976      0.38756        -0.345989      0.156996     -0.946188
      0.24361      6.28138      3.65758        -2.384210      1.071708     -1.130277
      1.89084      4.57649      1.62556        -0.394068      0.543972      0.084291
      3.72057      0.12953      0.32104        -0.471711     -0.847569     -0.536573
      5.11392      4.56755      1.82119         0.992620      0.396672      0.309811
      6.40656      3.00958      3.63019         0.328759      0.818525     -1.113474
      2.34667      1.40315      4.92868        -1.368639      1.032972      1.229635
      3.26930      3.09636      3.10996        -0.738961     -2.619939     -0.756532
      3.66025      3.47933      6.18651         0.557453     -0.467240      0.123984
      4.24783      5.68808      4.20836         1.340975     -1.033529      0.547621
      1.11617      2.36612      1.04663         0.449981     -0.679381     -0.677271
      2.02821      4.79700      4.88539        -0.076354      0.023431      0.215213
 -----------------------------------------------------------------------------------
    total drift:                               -0.009115     -0.001619     -0.001900


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.45462274 eV

  energy  without entropy=     -176.45915373  energy(sigma->0) =     -176.45613307
 
 d Force = 0.8107993E-01[ 0.726E-01, 0.895E-01]  d Energy = 0.8098239E-01 0.975E-04
 d Force = 0.2122064E+01[ 0.203E+01, 0.221E+01]  d Ewald  = 0.2121971E+01 0.940E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9746

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.454623  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.903493 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= 1.955 BETA=-0.960
     LOOP+:  cpu time    3.52: real time    3.54


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


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

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.7791763E-01  (-0.2971511E-03)
 number of electron     111.9999980 magnetization 
 augmentation part       25.2365613 magnetization 

 Broyden mixing:
  rms(total) = 0.71724E-02    rms(broyden)= 0.71409E-02
  rms(prec ) = 0.13912E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6461.65301971
  -Hartree energ DENC   =     -1019.23397891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.69514641
  PAW double counting   =     15467.17173193   -14614.86121977
  entropy T*S    EENTRO =         0.00438978
  eigenvalues    EBANDS =      -257.59650024
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.53261286 eV

  energy without entropy =     -176.53700264  energy(sigma->0) =     -176.53407612


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




----------------------------------------- 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    0.41: real time    0.41
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.74: real time    0.74

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4656238E-03  (-0.4615908E-03)
 number of electron     111.9999980 magnetization 
 augmentation part       25.2357620 magnetization 

 Broyden mixing:
  rms(total) = 0.87179E-02    rms(broyden)= 0.87140E-02
  rms(prec ) = 0.18488E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4169
  0.4169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6461.65301971
  -Hartree energ DENC   =     -1019.07532208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.70205570
  PAW double counting   =     15466.21886579   -14613.91417010
  entropy T*S    EENTRO =         0.00432335
  eigenvalues    EBANDS =      -257.74283051
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.53307848 eV

  energy without entropy =     -176.53740184  energy(sigma->0) =     -176.53451960


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




----------------------------------------- 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    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.67

 eigenvalue-minimisations  :   893
 total energy-change (2. order) : 0.1369732E-03  (-0.1167632E-04)
 number of electron     111.9999980 magnetization 
 augmentation part       25.2364393 magnetization 

 Broyden mixing:
  rms(total) = 0.31455E-02    rms(broyden)= 0.31419E-02
  rms(prec ) = 0.36421E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9921
  1.5795  0.4047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6461.65301971
  -Hartree energ DENC   =     -1019.14759029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.69885939
  PAW double counting   =     15466.36743540   -14614.06028839
  entropy T*S    EENTRO =         0.00434172
  eigenvalues    EBANDS =      -257.67609133
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.53294151 eV

  energy without entropy =     -176.53728323  energy(sigma->0) =     -176.53438875


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.27: real time    0.27
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.56: real time    0.57

 eigenvalue-minimisations  :   665
 total energy-change (2. order) :-0.1596588E-05  (-0.2695846E-06)
 number of electron     111.9999980 magnetization 
 augmentation part       25.2364393 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6461.65301971
  -Hartree energ DENC   =     -1019.16103308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.69832456
  PAW double counting   =     15466.20440090   -14613.89739671
  entropy T*S    EENTRO =         0.00434506
  eigenvalues    EBANDS =      -257.66304547
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.53294311 eV

  energy without entropy =     -176.53728816  energy(sigma->0) =     -176.53439146


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




 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 -36.3699       2 -36.5396       3 -36.5637       4 -36.2858       5 -33.8269
       6 -33.9164       7 -33.5611       8 -34.0717       9 -34.7556      10 -35.1438
      11 -34.8885      12 -34.2819      13 -38.9846      14 -38.8014      15 -38.6691
      16 -38.9236
 
 
 
 E-fermi :   6.3478     XC(G=0): -12.6575     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6243      2.00000
      2     -24.4944      2.00000
      3     -24.4485      2.00000
      4     -24.4232      2.00000
      5     -24.4081      2.00000
      6     -24.3812      2.00000
      7     -24.2484      2.00000
      8     -24.1967      2.00000
      9     -24.1568      2.00000
     10     -24.1085      2.00000
     11     -23.9592      2.00000
     12     -23.7201      2.00000
     13      -1.3940      2.00000
     14       1.2415      2.00000
     15       1.5035      2.00000
     16       1.6012      2.00000
     17       1.7239      2.00000
     18       1.8261      2.00000
     19       1.9479      2.00000
     20       2.1949      2.00000
     21       2.2415      2.00000
     22       2.3108      2.00000
     23       2.4474      2.00000
     24       2.6368      2.00000
     25       2.8024      2.00000
     26       2.8240      2.00000
     27       2.8851      2.00000
     28       2.9740      2.00000
     29       3.2090      2.00000
     30       3.2134      2.00000
     31       3.4418      2.00000
     32       3.5711      2.00000
     33       3.6338      2.00000
     34       3.7347      2.00000
     35       3.8317      2.00000
     36       3.8718      2.00000
     37       4.0504      2.00000
     38       4.1269      2.00000
     39       4.2587      2.00000
     40       4.2831      2.00000
     41       4.5122      2.00000
     42       4.5506      2.00000
     43       4.6706      2.00000
     44       4.7295      2.00000
     45       4.9255      2.00000
     46       5.0721      2.00000
     47       5.1833      2.00000
     48       5.3352      2.00000
     49       5.4179      2.00000
     50       5.4947      2.00000
     51       5.5871      2.00000
     52       5.6787      2.00000
     53       5.7574      2.00000
     54       5.9614      2.00000
     55       6.1782      2.00276
     56       6.2902      1.99724
     57       6.8252     -0.00000
     58       7.1157     -0.00000
     59       7.2115     -0.00000
     60       7.2873     -0.00000
     61       7.3417     -0.00000
     62       7.5268     -0.00000
     63       7.6482     -0.00000
     64       7.8268     -0.00000
     65       7.9024     -0.00000
     66       7.9698     -0.00000
     67       8.1274     -0.00000
     68       8.1978     -0.00000
     69       8.2701      0.00000
     70       8.4317      0.00000
     71       8.5077      0.00000
     72       8.7132      0.00000
     73       8.8039      0.00000
     74       8.8252      0.00000
     75       9.0864      0.00000
     76       9.2708      0.00000
     77       9.3317      0.00000
     78       9.4338      0.00000
     79       9.6515      0.00000
     80       9.7048      0.00000
     81       9.7597      0.00000
     82       9.8212      0.00000
     83      10.0068      0.00000
     84      10.0953      0.00000
     85      10.3256      0.00000
     86      10.3447      0.00000
     87      10.4561      0.00000
     88      10.6191      0.00000
     89      10.6914      0.00000
     90      10.7224      0.00000
     91      10.8308      0.00000
     92      10.8908      0.00000
     93      11.0742      0.00000
     94      11.1494      0.00000
     95      11.2509      0.00000
     96      11.3748      0.00000
     97      11.4406      0.00000
     98      11.6764      0.00000
     99      11.7135      0.00000
    100      11.8603      0.00000
    101      11.9807      0.00000
    102      12.3882      0.00000
    103      12.7526      0.00000
    104      12.7912      0.00000
    105      13.1851      0.00000
    106      14.6224      0.00000
    107      15.2023      0.00000
    108      15.6835      0.00000
    109      16.2322      0.00000
    110      16.2811      0.00000
    111      16.6068      0.00000
    112      16.9654      0.00000
    113      17.4668      0.00000
    114      17.5005      0.00000
    115      17.8317      0.00000
    116      17.8798      0.00000
    117      18.1153      0.00000
    118      18.4709      0.00000
    119      18.8420      0.00000
    120      19.1254      0.00000
    121      19.2139      0.00000
    122      19.4455      0.00000
    123      19.5451      0.00000
    124      19.8264      0.00000
    125      19.8758      0.00000
    126      20.1280      0.00000
    127      20.2854      0.00000
    128      20.4740      0.00000
    129      20.6544      0.00000
    130      20.8029      0.00000
    131      20.8248      0.00000
    132      20.8991      0.00000
    133      21.0409      0.00000
    134      21.4554      0.00000
    135      21.7083      0.00000
    136      21.7996      0.00000
    137      22.0757      0.00000
    138      22.1664      0.00000
    139      22.2092      0.00000
    140      22.3820      0.00000
    141      22.6855      0.00000
    142      22.9397      0.00000
    143      23.0822      0.00000
    144      23.3433      0.00000
    145      23.3723      0.00000
    146      23.4942      0.00000
    147      23.6553      0.00000
    148      23.8841      0.00000
    149      24.2529      0.00000
    150      24.4896      0.00000
    151      24.6342      0.00000
    152      24.6795      0.00000
    153      24.9197      0.00000
    154      25.2535      0.00000
    155      25.4978      0.00000
    156      25.5761      0.00000
    157      25.8113      0.00000
    158      25.9209      0.00000
    159      26.0219      0.00000
    160      26.4469      0.00000
    161      26.5762      0.00000
    162      26.6711      0.00000
    163      26.9802      0.00000
    164      27.1819      0.00000
    165      27.4103      0.00000
    166      27.7637      0.00000
    167      27.9119      0.00000
    168      28.0572      0.00000
    169      28.1214      0.00000
    170      28.2603      0.00000
    171      28.4111      0.00000
    172      28.4917      0.00000
    173      28.5791      0.00000
    174      29.2049      0.00000
    175      29.3166      0.00000
    176      29.5063      0.00000
    177      29.5575      0.00000
    178      29.7971      0.00000
    179      29.9949      0.00000
    180      30.1171      0.00000
    181      30.3348      0.00000
    182      30.5212      0.00000
    183      30.7037      0.00000
    184      30.9767      0.00000
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    269      41.8332      0.00000
    270      41.8748      0.00000
    271      41.8867      0.00000
    272      41.9151      0.00000
    273      41.9341      0.00000
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    275      41.9805      0.00000
    276      41.9968      0.00000
    277      42.0519      0.00000
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    297      43.7714      0.00000
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    299      44.0833      0.00000
    300      44.2861      0.00000
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    330      47.7972      0.00000
    331      47.8435      0.00000
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    335      48.0257      0.00000
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    340      48.8927      0.00000
    341      49.0256      0.00000
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    400      57.2500      0.00000
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    413      59.0168      0.00000
    414      59.2536      0.00000
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    416      59.5279      0.00000
    417      59.6338      0.00000
    418      59.7859      0.00000
    419      59.9361      0.00000
    420      60.0060      0.00000
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    422      60.3251      0.00000
    423      60.4137      0.00000
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    426      60.6701      0.00000
    427      61.0029      0.00000
    428      61.0701      0.00000
    429      61.2321      0.00000
    430      61.3619      0.00000
    431      61.4727      0.00000
    432      61.5437      0.00000
    433      61.6348      0.00000
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    436      62.2252      0.00000
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    438      62.4630      0.00000
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    440      62.7499      0.00000
    441      62.8012      0.00000
    442      63.1032      0.00000
    443      63.1554      0.00000
    444      63.1617      0.00000
    445      63.3569      0.00000
    446      63.5869      0.00000
    447      63.6610      0.00000
    448      63.7696      0.00000
    449      63.8510      0.00000
    450      63.9686      0.00000
    451      64.0826      0.00000
    452      64.1757      0.00000
    453      64.2455      0.00000
    454      64.4954      0.00000
    455      64.5883      0.00000
    456      64.6420      0.00000
    457      64.7453      0.00000
    458      64.8887      0.00000
    459      64.9721      0.00000
    460      65.0694      0.00000
    461      65.1326      0.00000
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    463      65.5299      0.00000
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    467      66.2018      0.00000
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    473      66.9817      0.00000
    474      67.0004      0.00000
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    476      67.5791      0.00000
    477      67.8166      0.00000
    478      67.9981      0.00000
    479      68.2488      0.00000
    480      68.4641      0.00000
    481      68.6649      0.00000
    482      68.8577      0.00000
    483      69.0333      0.00000
    484      69.2003      0.00000
    485      69.3449      0.00000
    486      69.3694      0.00000
    487      69.8932      0.00000
    488      70.0655      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.180   0.013  -0.015  -0.014   0.002  -7.406   0.013  -0.014
  0.013  -7.189  -0.003   0.002   0.005   0.013  -7.415  -0.003
 -0.015  -0.003  -7.206   0.005   0.005  -0.014  -0.003  -7.431
 -0.014   0.002   0.005  -7.193   0.007  -0.014   0.002   0.005
  0.002   0.005   0.005   0.007  -7.176   0.002   0.005   0.005
 -7.406   0.013  -0.014  -0.014   0.002  -7.622   0.013  -0.014
  0.013  -7.415  -0.003   0.002   0.005   0.013  -7.630  -0.003
 -0.014  -0.003  -7.431   0.005   0.005  -0.014  -0.003  -7.647
 -0.014   0.002   0.005  -7.419   0.007  -0.014   0.002   0.005
  0.002   0.005   0.005   0.007  -7.402   0.002   0.005   0.005
 -0.008   0.008   0.006  -0.008   0.003  -0.008   0.008   0.006
 -0.017   0.014   0.012  -0.015   0.005  -0.017   0.015   0.011
  0.017   0.032  -0.027  -0.001  -0.043   0.017   0.032  -0.027
 -0.001   0.029   0.032   0.004  -0.004  -0.001   0.029   0.032
  0.033  -0.001  -0.014   0.023   0.011   0.033  -0.001  -0.014
  0.022   0.042  -0.034  -0.001  -0.054   0.022   0.043  -0.035
 -0.001   0.037   0.042   0.007  -0.005  -0.000   0.037   0.042
  0.042  -0.001  -0.018   0.031   0.015   0.042  -0.000  -0.018
 total augmentation occupancy for first ion, spin component:           1
  2.263  -0.150  -0.313   0.208  -0.060  -3.301   0.166   0.392  -0.212   0.067  -0.259   0.023  -0.036  -0.008  -0.056   0.001
 -0.150   2.335   0.031   0.343  -0.275   0.173  -3.443  -0.044  -0.369   0.328  -0.120   0.000  -0.068  -0.032  -0.016  -0.001
 -0.313   0.031   2.262  -0.057  -0.015   0.384  -0.044  -3.308   0.054   0.070   0.079  -0.016  -0.020   0.002  -0.054   0.007
  0.208   0.343  -0.057   2.204  -0.194  -0.222  -0.371   0.049  -3.331   0.239   0.060   0.013   0.025  -0.107  -0.040  -0.001
 -0.060  -0.275  -0.015  -0.194   2.627   0.067   0.329   0.068   0.248  -3.594  -0.053  -0.005   0.003  -0.019   0.003   0.005
 -3.301   0.173   0.384  -0.222   0.067   5.214  -0.110  -0.606   0.152  -0.048   0.437  -0.030   0.060  -0.029   0.041   0.003
  0.166  -3.443  -0.044  -0.371   0.329  -0.110   5.493   0.103   0.343  -0.481   0.179   0.011   0.062   0.049  -0.032   0.012
  0.392  -0.044  -3.308   0.049   0.068  -0.606   0.103   5.226  -0.098  -0.083  -0.012   0.023   0.003   0.021   0.044  -0.013
 -0.212  -0.369   0.054  -3.331   0.248   0.152   0.343  -0.098   5.417  -0.382  -0.102  -0.025  -0.037   0.120   0.030   0.002
  0.067   0.328   0.070   0.239  -3.594  -0.048  -0.481  -0.083  -0.382   5.597   0.072   0.005   0.003   0.041   0.002  -0.020
 -0.259  -0.120   0.079   0.060  -0.053   0.437   0.179  -0.012  -0.102   0.072   2.143  -0.092  -0.072   0.014   0.002   0.014
  0.023   0.000  -0.016   0.013  -0.005  -0.030   0.011   0.023  -0.025   0.005  -0.092   0.006  -0.002  -0.001  -0.001   0.000
 -0.036  -0.068  -0.020   0.025   0.003   0.060   0.062   0.003  -0.037   0.003  -0.072  -0.002   0.270  -0.017  -0.006  -0.031
 -0.008  -0.032   0.002  -0.107  -0.019  -0.029   0.049   0.021   0.120   0.041   0.014  -0.001  -0.017   0.278   0.028   0.002
 -0.056  -0.016  -0.054  -0.040   0.003   0.041  -0.032   0.044   0.030   0.002   0.002  -0.001  -0.006   0.028   0.293   0.001
  0.001  -0.001   0.007  -0.001   0.005   0.003   0.012  -0.013   0.002  -0.020   0.014   0.000  -0.031   0.002   0.001   0.004
  0.003  -0.001  -0.011   0.015   0.001   0.000   0.007   0.017  -0.018  -0.006   0.005   0.000   0.002  -0.030  -0.004  -0.000
 -0.000   0.003   0.010  -0.000  -0.004   0.009   0.001  -0.015   0.006   0.005   0.003  -0.000   0.001  -0.004  -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
 -----------------------------------------------------------------------------------------------
   0.434E+02 0.960E+02 0.445E+02   -.438E+02 -.980E+02 -.463E+02   0.493E+00 0.189E+01 0.124E+00   0.629E-02 0.456E-03 0.963E-02
   0.191E+02 -.920E+02 0.620E+02   -.192E+02 0.922E+02 -.611E+02   0.220E+00 0.301E+00 -.805E+00   0.826E-02 -.163E-02 0.820E-02
   0.281E+02 -.962E+02 -.468E+02   -.274E+02 0.957E+02 0.479E+02   -.252E+00 0.142E+00 0.634E+00   0.627E-02 0.263E-02 -.893E-02
   -.648E+02 -.103E+03 -.674E+02   0.679E+02 0.106E+03 0.684E+02   -.145E+01 -.185E+01 0.116E+01   -.335E-02 -.745E-02 -.156E-01
   0.298E+02 -.642E+02 0.425E+02   -.288E+02 0.645E+02 -.417E+02   -.127E+01 -.259E+00 -.169E+01   -.136E-01 -.802E-02 0.250E-02
   0.534E+02 -.271E+02 -.355E+02   -.573E+02 0.274E+02 0.360E+02   0.142E+01 0.797E+00 -.142E+01   -.100E-01 -.700E-02 -.259E-02
   -.405E+02 0.157E+03 -.594E+02   0.390E+02 -.156E+03 0.570E+02   0.108E+01 -.293E+00 0.238E+01   -.115E-01 -.102E-01 -.835E-02
   -.166E+02 -.450E+02 0.356E+02   0.159E+02 0.430E+02 -.374E+02   0.187E-01 0.122E+01 0.132E+01   0.150E-01 -.549E-02 0.948E-02
   0.159E+02 0.674E+02 -.328E+02   -.160E+02 -.675E+02 0.340E+02   0.116E+01 0.459E+00 -.917E+00   0.450E-02 -.101E-02 -.654E-02
   0.639E+01 0.260E+01 -.839E+01   -.627E+01 -.210E+01 0.657E+01   0.161E+00 0.224E+00 0.683E+00   -.149E-02 0.185E-02 -.164E-02
   -.519E+01 -.755E+02 0.332E+02   0.604E+01 0.748E+02 -.321E+02   -.215E+01 0.172E+01 0.275E+00   -.271E-02 0.185E-02 0.653E-02
   -.348E+02 0.352E+02 -.389E+02   0.347E+02 -.364E+02 0.388E+02   -.622E+00 -.124E+01 -.617E+00   -.652E-03 0.673E-02 -.911E-02
   -.221E+02 0.519E+02 0.246E+02   0.223E+02 -.514E+02 -.247E+02   0.378E+00 -.926E+00 0.213E+00   0.340E-02 0.228E-02 0.875E-02
   0.825E+01 0.329E+02 0.232E+02   -.833E+01 -.329E+02 -.234E+02   0.136E+01 -.102E+01 0.805E+00   0.646E-02 -.337E-02 0.242E-02
   0.502E+00 -.223E+02 -.412E+01   -.958E+00 0.217E+02 0.410E+01   0.908E+00 0.796E-01 -.548E+00   -.704E-02 0.873E-02 0.244E-03
   -.219E+02 0.806E+02 0.256E+02   0.222E+02 -.806E+02 -.262E+02   -.359E+00 0.767E-02 0.686E+00   -.953E-02 -.351E-02 0.485E-02
 -----------------------------------------------------------------------------------------------
   -.109E+01 -.122E+01 -.228E+01   -.711E-14 0.995E-13 -.355E-14   0.110E+01 0.125E+01 0.228E+01   -.981E-02 -.232E-01 -.179E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23461      4.28814      6.01319         0.122318     -0.140703     -1.589451
      5.41119      1.69963      5.57952         0.145037      0.487968      0.082278
      5.02363      1.32969      2.19383         0.439371     -0.350465      1.716086
      2.36091      0.34360      2.50441         1.658963      1.448996      2.138019
      0.43307      0.07391      0.38410        -0.321943      0.049630     -0.881664
      0.24855      6.28126      3.64832        -2.483670      1.058034     -0.994941
      1.89874      4.58050      1.62591        -0.462026      0.507255      0.051184
      3.72814      0.12650      0.31878        -0.581653     -0.809417     -0.471765
      5.11372      4.56608      1.82578         1.041769      0.350611      0.188922
      6.40765      3.01245      3.63325         0.285106      0.728510     -1.138534
      2.34178      1.40090      4.92627        -1.309889      1.016381      1.350156
      3.26687      3.08815      3.11251        -0.742011     -2.423739     -0.747963
      3.66133      3.48340      6.18662         0.562383     -0.489422      0.171309
      4.25035      5.68578      4.20409         1.290098     -0.999711      0.587105
      1.11859      2.36442      1.03985         0.444260     -0.499737     -0.567836
      2.02804      4.79623      4.88950        -0.087359      0.068124      0.108289
 -----------------------------------------------------------------------------------
    total drift:                                0.000754      0.002315      0.001196


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.53294311 eV

  energy  without entropy=     -176.53728816  energy(sigma->0) =     -176.53439146
 
 d Force = 0.7830119E-01[ 0.698E-01, 0.868E-01]  d Energy = 0.7832037E-01-0.192E-04
 d Force = 0.2178714E+01[ 0.209E+01, 0.227E+01]  d Ewald  = 0.2178608E+01 0.106E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9754

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.532943  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.981814 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.961
     LOOP+:  cpu time    4.08: real time    4.10


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


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

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.7396415E-01  (-0.5729726E-04)
 number of electron     112.0000000 magnetization 
 augmentation part       25.2343162 magnetization 

 Broyden mixing:
  rms(total) = 0.41384E-02    rms(broyden)= 0.41328E-02
  rms(prec ) = 0.57055E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6463.87052042
  -Hartree energ DENC   =     -1016.82986787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.72186502
  PAW double counting   =     15449.12742419   -14596.83097563
  entropy T*S    EENTRO =         0.00419611
  eigenvalues    EBANDS =      -257.81642747
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.60690566 eV

  energy without entropy =     -176.61110177  energy(sigma->0) =     -176.60830436


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  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    0.67: real time    0.68

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1950395E-03  (-0.2371149E-03)
 number of electron     112.0000000 magnetization 
 augmentation part       25.2344140 magnetization 

 Broyden mixing:
  rms(total) = 0.33238E-02    rms(broyden)= 0.33218E-02
  rms(prec ) = 0.54213E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7447
  0.7447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6463.87052042
  -Hartree energ DENC   =     -1016.88229361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.71940852
  PAW double counting   =     15449.38366389   -14597.08521495
  entropy T*S    EENTRO =         0.00420998
  eigenvalues    EBANDS =      -257.76866752
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.60710070 eV

  energy without entropy =     -176.61131068  energy(sigma->0) =     -176.60850402


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.64: real time    0.64

 eigenvalue-minimisations  :   783
 total energy-change (2. order) : 0.9083463E-05  (-0.5268068E-05)
 number of electron     112.0000000 magnetization 
 augmentation part       25.2344140 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6463.87052042
  -Hartree energ DENC   =     -1016.85130418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.72078873
  PAW double counting   =     15449.26541152   -14596.96816813
  entropy T*S    EENTRO =         0.00420428
  eigenvalues    EBANDS =      -257.79705641
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.60709161 eV

  energy without entropy =     -176.61129589  energy(sigma->0) =     -176.60849304


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




 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 -36.3681       2 -36.5439       3 -36.5659       4 -36.2844       5 -33.8346
       6 -33.9127       7 -33.5757       8 -34.0755       9 -34.7547      10 -35.1530
      11 -34.8683      12 -34.2832      13 -38.9721      14 -38.8076      15 -38.6788
      16 -38.9260
 
 
 
 E-fermi :   6.3525     XC(G=0): -12.6579     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6276      2.00000
      2     -24.4958      2.00000
      3     -24.4514      2.00000
      4     -24.4246      2.00000
      5     -24.4109      2.00000
      6     -24.3822      2.00000
      7     -24.2481      2.00000
      8     -24.1991      2.00000
      9     -24.1588      2.00000
     10     -24.1113      2.00000
     11     -23.9680      2.00000
     12     -23.7316      2.00000
     13      -1.3944      2.00000
     14       1.2409      2.00000
     15       1.4969      2.00000
     16       1.6063      2.00000
     17       1.7248      2.00000
     18       1.8260      2.00000
     19       1.9460      2.00000
     20       2.2009      2.00000
     21       2.2450      2.00000
     22       2.3142      2.00000
     23       2.4474      2.00000
     24       2.6364      2.00000
     25       2.8005      2.00000
     26       2.8317      2.00000
     27       2.8928      2.00000
     28       2.9784      2.00000
     29       3.2008      2.00000
     30       3.2194      2.00000
     31       3.4385      2.00000
     32       3.5699      2.00000
     33       3.6255      2.00000
     34       3.7395      2.00000
     35       3.8249      2.00000
     36       3.8684      2.00000
     37       4.0449      2.00000
     38       4.1238      2.00000
     39       4.2627      2.00000
     40       4.2793      2.00000
     41       4.5168      2.00000
     42       4.5393      2.00000
     43       4.6684      2.00000
     44       4.7251      2.00000
     45       4.9359      2.00000
     46       5.0661      2.00000
     47       5.1831      2.00000
     48       5.3322      2.00000
     49       5.4067      2.00000
     50       5.5032      2.00000
     51       5.6005      2.00000
     52       5.6647      2.00000
     53       5.7554      2.00000
     54       5.9534      2.00000
     55       6.1740      2.00154
     56       6.2947      1.99846
     57       6.8301     -0.00000
     58       7.1263     -0.00000
     59       7.2107     -0.00000
     60       7.2879     -0.00000
     61       7.3504     -0.00000
     62       7.5270     -0.00000
     63       7.6514     -0.00000
     64       7.8276     -0.00000
     65       7.8928     -0.00000
     66       7.9717     -0.00000
     67       8.1255     -0.00000
     68       8.1855     -0.00000
     69       8.2840      0.00000
     70       8.4310      0.00000
     71       8.5058      0.00000
     72       8.7157      0.00000
     73       8.8056      0.00000
     74       8.8245      0.00000
     75       9.0866      0.00000
     76       9.2701      0.00000
     77       9.3302      0.00000
     78       9.4292      0.00000
     79       9.6503      0.00000
     80       9.7062      0.00000
     81       9.7640      0.00000
     82       9.8105      0.00000
     83      10.0009      0.00000
     84      10.0845      0.00000
     85      10.3307      0.00000
     86      10.3404      0.00000
     87      10.4443      0.00000
     88      10.6199      0.00000
     89      10.6815      0.00000
     90      10.7189      0.00000
     91      10.8505      0.00000
     92      10.8862      0.00000
     93      11.0719      0.00000
     94      11.1600      0.00000
     95      11.2434      0.00000
     96      11.3760      0.00000
     97      11.4289      0.00000
     98      11.6881      0.00000
     99      11.7142      0.00000
    100      11.8675      0.00000
    101      11.9857      0.00000
    102      12.3862      0.00000
    103      12.7435      0.00000
    104      12.7849      0.00000
    105      13.1890      0.00000
    106      14.6406      0.00000
    107      15.1932      0.00000
    108      15.6831      0.00000
    109      16.2389      0.00000
    110      16.2861      0.00000
    111      16.6145      0.00000
    112      16.9604      0.00000
    113      17.4752      0.00000
    114      17.4898      0.00000
    115      17.8194      0.00000
    116      17.8886      0.00000
    117      18.1001      0.00000
    118      18.4620      0.00000
    119      18.8430      0.00000
    120      19.1158      0.00000
    121      19.2186      0.00000
    122      19.4513      0.00000
    123      19.5339      0.00000
    124      19.8198      0.00000
    125      19.8711      0.00000
    126      20.1509      0.00000
    127      20.2856      0.00000
    128      20.4762      0.00000
    129      20.6657      0.00000
    130      20.8033      0.00000
    131      20.8247      0.00000
    132      20.8983      0.00000
    133      21.0353      0.00000
    134      21.4552      0.00000
    135      21.7165      0.00000
    136      21.7997      0.00000
    137      22.0713      0.00000
    138      22.1733      0.00000
    139      22.2208      0.00000
    140      22.3715      0.00000
    141      22.6901      0.00000
    142      22.9363      0.00000
    143      23.0791      0.00000
    144      23.3373      0.00000
    145      23.3836      0.00000
    146      23.4971      0.00000
    147      23.6571      0.00000
    148      23.8827      0.00000
    149      24.2466      0.00000
    150      24.4810      0.00000
    151      24.6372      0.00000
    152      24.6956      0.00000
    153      24.9056      0.00000
    154      25.2542      0.00000
    155      25.4948      0.00000
    156      25.5726      0.00000
    157      25.8178      0.00000
    158      25.9050      0.00000
    159      26.0143      0.00000
    160      26.4410      0.00000
    161      26.5506      0.00000
    162      26.6566      0.00000
    163      26.9863      0.00000
    164      27.1781      0.00000
    165      27.3944      0.00000
    166      27.7443      0.00000
    167      27.9216      0.00000
    168      28.0715      0.00000
    169      28.1045      0.00000
    170      28.2688      0.00000
    171      28.3964      0.00000
    172      28.4965      0.00000
    173      28.5893      0.00000
    174      29.2111      0.00000
    175      29.3223      0.00000
    176      29.4970      0.00000
    177      29.5560      0.00000
    178      29.7897      0.00000
    179      30.0006      0.00000
    180      30.1502      0.00000
    181      30.3476      0.00000
    182      30.5293      0.00000
    183      30.7244      0.00000
    184      30.9842      0.00000
    185      31.2637      0.00000
    186      31.3305      0.00000
    187      31.5578      0.00000
    188      31.7287      0.00000
    189      31.9110      0.00000
    190      32.0998      0.00000
    191      32.1472      0.00000
    192      32.4490      0.00000
    193      32.6171      0.00000
    194      32.8060      0.00000
    195      33.0286      0.00000
    196      33.1501      0.00000
    197      33.2926      0.00000
    198      33.4171      0.00000
    199      33.5000      0.00000
    200      33.6647      0.00000
    201      33.8200      0.00000
    202      34.0290      0.00000
    203      34.2596      0.00000
    204      34.3354      0.00000
    205      34.3822      0.00000
    206      34.4953      0.00000
    207      34.6127      0.00000
    208      34.6179      0.00000
    209      34.7240      0.00000
    210      34.8308      0.00000
    211      35.0741      0.00000
    212      35.1963      0.00000
    213      35.3177      0.00000
    214      35.5321      0.00000
    215      35.7318      0.00000
    216      35.8312      0.00000
    217      36.0884      0.00000
    218      36.2810      0.00000
    219      36.4463      0.00000
    220      36.5583      0.00000
    221      36.6448      0.00000
    222      36.8148      0.00000
    223      36.9434      0.00000
    224      36.9928      0.00000
    225      37.1933      0.00000
    226      37.3411      0.00000
    227      37.5475      0.00000
    228      37.6367      0.00000
    229      37.8271      0.00000
    230      37.9022      0.00000
    231      38.0829      0.00000
    232      38.2092      0.00000
    233      38.3880      0.00000
    234      38.5213      0.00000
    235      38.5820      0.00000
    236      38.6269      0.00000
    237      38.7660      0.00000
    238      39.0231      0.00000
    239      39.1160      0.00000
    240      39.3521      0.00000
    241      39.4491      0.00000
    242      39.5184      0.00000
    243      39.5623      0.00000
    244      39.7430      0.00000
    245      39.8442      0.00000
    246      40.0316      0.00000
    247      40.1235      0.00000
    248      40.2454      0.00000
    249      40.4548      0.00000
    250      40.7027      0.00000
    251      40.7828      0.00000
    252      40.9480      0.00000
    253      41.0285      0.00000
    254      41.0611      0.00000
    255      41.3121      0.00000
    256      41.4319      0.00000
    257      41.4757      0.00000
    258      41.4900      0.00000
    259      41.5485      0.00000
    260      41.5647      0.00000
    261      41.5945      0.00000
    262      41.6432      0.00000
    263      41.6739      0.00000
    264      41.6956      0.00000
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    271      41.8814      0.00000
    272      41.9115      0.00000
    273      41.9369      0.00000
    274      41.9424      0.00000
    275      41.9801      0.00000
    276      41.9919      0.00000
    277      42.0632      0.00000
    278      42.0952      0.00000
    279      42.1123      0.00000
    280      42.1947      0.00000
    281      42.2302      0.00000
    282      42.2499      0.00000
    283      42.2660      0.00000
    284      42.3556      0.00000
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    286      42.4873      0.00000
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    288      42.6595      0.00000
    289      42.7163      0.00000
    290      42.7260      0.00000
    291      43.0383      0.00000
    292      43.0812      0.00000
    293      43.2326      0.00000
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    295      43.4457      0.00000
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    300      44.2992      0.00000
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    310      45.7928      0.00000
    311      45.9633      0.00000
    312      46.0218      0.00000
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    320      47.2584      0.00000
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    322      47.3940      0.00000
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    335      48.0306      0.00000
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    433      61.6431      0.00000
    434      61.7062      0.00000
    435      61.9808      0.00000
    436      62.2332      0.00000
    437      62.3287      0.00000
    438      62.4512      0.00000
    439      62.6105      0.00000
    440      62.7549      0.00000
    441      62.7903      0.00000
    442      63.0934      0.00000
    443      63.1446      0.00000
    444      63.1693      0.00000
    445      63.3698      0.00000
    446      63.5756      0.00000
    447      63.6537      0.00000
    448      63.7596      0.00000
    449      63.8855      0.00000
    450      63.9814      0.00000
    451      64.0892      0.00000
    452      64.1832      0.00000
    453      64.2627      0.00000
    454      64.5034      0.00000
    455      64.5887      0.00000
    456      64.6401      0.00000
    457      64.7524      0.00000
    458      64.9022      0.00000
    459      64.9744      0.00000
    460      65.0664      0.00000
    461      65.1167      0.00000
    462      65.2876      0.00000
    463      65.5466      0.00000
    464      65.6898      0.00000
    465      65.8410      0.00000
    466      65.9689      0.00000
    467      66.1978      0.00000
    468      66.2455      0.00000
    469      66.3369      0.00000
    470      66.5739      0.00000
    471      66.7516      0.00000
    472      66.8367      0.00000
    473      66.9736      0.00000
    474      66.9822      0.00000
    475      67.4112      0.00000
    476      67.5728      0.00000
    477      67.8260      0.00000
    478      67.9822      0.00000
    479      68.2433      0.00000
    480      68.4732      0.00000
    481      68.6668      0.00000
    482      68.8877      0.00000
    483      69.0725      0.00000
    484      69.2103      0.00000
    485      69.2811      0.00000
    486      69.3845      0.00000
    487      69.8637      0.00000
    488      70.0296      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
 -7.179   0.013  -0.014  -0.014   0.002  -7.406   0.013  -0.014
  0.013  -7.189  -0.003   0.001   0.005   0.013  -7.415  -0.003
 -0.014  -0.003  -7.205   0.005   0.005  -0.014  -0.003  -7.431
 -0.014   0.001   0.005  -7.192   0.006  -0.014   0.001   0.005
  0.002   0.005   0.005   0.006  -7.175   0.002   0.005   0.004
 -7.406   0.013  -0.014  -0.014   0.002  -7.622   0.013  -0.014
  0.013  -7.415  -0.003   0.001   0.005   0.013  -7.631  -0.003
 -0.014  -0.003  -7.431   0.005   0.004  -0.014  -0.003  -7.647
 -0.014   0.001   0.005  -7.418   0.006  -0.014   0.001   0.005
  0.002   0.005   0.004   0.006  -7.402   0.002   0.005   0.004
 -0.008   0.008   0.006  -0.008   0.002  -0.008   0.008   0.006
 -0.017   0.015   0.012  -0.015   0.005  -0.017   0.015   0.012
  0.017   0.030  -0.027  -0.001  -0.043   0.017   0.030  -0.027
 -0.001   0.029   0.029   0.004  -0.004  -0.001   0.028   0.030
  0.033  -0.001  -0.014   0.021   0.011   0.033  -0.001  -0.014
  0.022   0.040  -0.034  -0.000  -0.054   0.022   0.040  -0.034
 -0.000   0.036   0.039   0.007  -0.005  -0.000   0.036   0.039
  0.042  -0.000  -0.018   0.029   0.015   0.042  -0.000  -0.018
 total augmentation occupancy for first ion, spin component:           1
  2.263  -0.150  -0.311   0.212  -0.064  -3.303   0.166   0.392  -0.218   0.071  -0.258   0.023  -0.034  -0.006  -0.056   0.001
 -0.150   2.320   0.027   0.344  -0.272   0.173  -3.421  -0.040  -0.367   0.323  -0.121   0.000  -0.064  -0.033  -0.016  -0.000
 -0.311   0.027   2.253  -0.066  -0.017   0.384  -0.040  -3.299   0.065   0.071   0.080  -0.016  -0.021   0.004  -0.052   0.007
  0.212   0.344  -0.066   2.207  -0.193  -0.228  -0.369   0.060  -3.332   0.237   0.067   0.013   0.024  -0.104  -0.038  -0.001
 -0.064  -0.272  -0.017  -0.193   2.620   0.071   0.325   0.069   0.246  -3.587  -0.056  -0.005   0.002  -0.019   0.004   0.005
 -3.303   0.173   0.384  -0.228   0.071   5.218  -0.111  -0.607   0.157  -0.052   0.434  -0.029   0.059  -0.030   0.040   0.003
  0.166  -3.421  -0.040  -0.369   0.325  -0.111   5.466   0.100   0.339  -0.476   0.180   0.011   0.059   0.048  -0.032   0.011
  0.392  -0.040  -3.299   0.060   0.069  -0.607   0.100   5.216  -0.109  -0.086  -0.015   0.024   0.003   0.017   0.042  -0.014
 -0.218  -0.367   0.065  -3.332   0.246   0.157   0.339  -0.109   5.418  -0.380  -0.106  -0.025  -0.036   0.116   0.027   0.002
  0.071   0.323   0.071   0.237  -3.587  -0.052  -0.476  -0.086  -0.380   5.589   0.076   0.004   0.003   0.041   0.002  -0.020
 -0.258  -0.121   0.080   0.067  -0.056   0.434   0.180  -0.015  -0.106   0.076   2.139  -0.092  -0.073   0.012   0.001   0.014
  0.023   0.000  -0.016   0.013  -0.005  -0.029   0.011   0.024  -0.025   0.004  -0.092   0.006  -0.002  -0.001  -0.001   0.000
 -0.034  -0.064  -0.021   0.024   0.002   0.059   0.059   0.003  -0.036   0.003  -0.073  -0.002   0.271  -0.016  -0.007  -0.031
 -0.006  -0.033   0.004  -0.104  -0.019  -0.030   0.048   0.017   0.116   0.041   0.012  -0.001  -0.016   0.277   0.027   0.002
 -0.056  -0.016  -0.052  -0.038   0.004   0.040  -0.032   0.042   0.027   0.002   0.001  -0.001  -0.007   0.027   0.293   0.001
  0.001  -0.000   0.007  -0.001   0.005   0.003   0.011  -0.014   0.002  -0.020   0.014   0.000  -0.031   0.002   0.001   0.004
  0.002  -0.001  -0.010   0.014   0.001   0.001   0.007   0.016  -0.017  -0.006   0.005   0.000   0.002  -0.030  -0.004  -0.000
 -0.000   0.003   0.010   0.000  -0.004   0.009   0.001  -0.015   0.005   0.005   0.003  -0.000   0.001  -0.004  -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
 -----------------------------------------------------------------------------------------------
   0.427E+02 0.957E+02 0.435E+02   -.431E+02 -.977E+02 -.451E+02   0.568E+00 0.192E+01 0.131E+00   -.245E-02 -.508E-02 0.232E-02
   0.180E+02 -.919E+02 0.627E+02   -.181E+02 0.921E+02 -.619E+02   0.231E+00 0.249E+00 -.818E+00   0.154E-02 0.661E-02 0.323E-02
   0.267E+02 -.967E+02 -.471E+02   -.260E+02 0.962E+02 0.483E+02   -.216E+00 0.178E+00 0.556E+00   0.208E-02 0.503E-02 -.120E-02
   -.649E+02 -.102E+03 -.645E+02   0.681E+02 0.105E+03 0.652E+02   -.154E+01 -.189E+01 0.114E+01   0.314E-02 0.139E-02 -.349E-02
   0.282E+02 -.632E+02 0.423E+02   -.272E+02 0.633E+02 -.415E+02   -.125E+01 -.139E+00 -.165E+01   -.130E-01 -.557E-02 0.606E-02
   0.547E+02 -.271E+02 -.370E+02   -.588E+02 0.273E+02 0.376E+02   0.155E+01 0.858E+00 -.142E+01   -.146E-01 0.169E-02 -.305E-02
   -.394E+02 0.157E+03 -.589E+02   0.379E+02 -.156E+03 0.566E+02   0.104E+01 -.295E+00 0.233E+01   -.756E-02 -.111E-01 -.755E-02
   -.140E+02 -.443E+02 0.350E+02   0.132E+02 0.422E+02 -.367E+02   0.121E+00 0.135E+01 0.130E+01   0.149E-01 0.224E-02 0.387E-02
   0.150E+02 0.679E+02 -.323E+02   -.151E+02 -.680E+02 0.334E+02   0.122E+01 0.416E+00 -.993E+00   0.114E-02 -.406E-02 -.228E-02
   0.634E+01 0.329E+01 -.761E+01   -.621E+01 -.280E+01 0.580E+01   0.117E+00 0.149E+00 0.659E+00   -.359E-02 -.961E-03 -.774E-03
   -.536E+01 -.756E+02 0.317E+02   0.620E+01 0.749E+02 -.305E+02   -.208E+01 0.170E+01 0.294E+00   0.479E-03 0.432E-02 0.338E-03
   -.344E+02 0.339E+02 -.386E+02   0.343E+02 -.349E+02 0.385E+02   -.599E+00 -.112E+01 -.553E+00   0.506E-02 -.847E-03 -.431E-02
   -.219E+02 0.523E+02 0.245E+02   0.221E+02 -.519E+02 -.245E+02   0.366E+00 -.955E+00 0.256E+00   0.642E-02 -.179E-02 0.475E-02
   0.805E+01 0.332E+02 0.227E+02   -.814E+01 -.331E+02 -.229E+02   0.132E+01 -.101E+01 0.825E+00   0.607E-02 -.101E-02 -.159E-02
   0.465E+00 -.239E+02 -.432E+01   -.899E+00 0.235E+02 0.434E+01   0.877E+00 0.715E-01 -.479E+00   -.643E-02 0.632E-02 0.410E-03
   -.215E+02 0.804E+02 0.259E+02   0.218E+02 -.803E+02 -.265E+02   -.369E+00 0.380E-01 0.618E+00   -.368E-02 -.618E-02 0.319E-02
 -----------------------------------------------------------------------------------------------
   -.133E+01 -.151E+01 -.218E+01   0.426E-13 0.000E+00 -.355E-14   0.134E+01 0.152E+01 0.218E+01   -.105E-01 -.899E-02 -.761E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23439      4.29006      6.00840         0.181634     -0.095323     -1.480750
      5.40119      1.70293      5.58399         0.205825      0.444584     -0.007410
      5.01622      1.32828      2.19392         0.544081     -0.334337      1.676471
      2.36175      0.35369      2.51767         1.672502      1.259119      1.834954
      0.43249      0.07798      0.38035        -0.299162     -0.054936     -0.811604
      0.25232      6.28158      3.63888        -2.556063      1.036002     -0.853436
      1.90625      4.58462      1.62627        -0.526272      0.471783      0.016953
      3.73529      0.12321      0.31638        -0.684507     -0.770471     -0.404157
      5.11375      4.56472      1.83030         1.080951      0.300860      0.064585
      6.40877      3.01540      3.63600         0.245295      0.640386     -1.156964
      2.33673      1.39893      4.92422        -1.247809      0.998790      1.469615
      3.26434      3.07962      3.11484        -0.743118     -2.206463     -0.737994
      3.66250      3.48727      6.18676         0.559341     -0.506630      0.225096
      4.25308      5.68332      4.20004         1.232274     -0.969754      0.629939
      1.12104      2.36265      1.03312         0.435957     -0.323659     -0.457320
      2.02786      4.79548      4.89354        -0.102957      0.113192     -0.002752
 -----------------------------------------------------------------------------------
    total drift:                               -0.002031      0.003143      0.005226


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.60709161 eV

  energy  without entropy=     -176.61129589  energy(sigma->0) =     -176.60849304
 
 d Force = 0.7414464E-01[ 0.654E-01, 0.829E-01]  d Energy = 0.7414851E-01-0.386E-05
 d Force = 0.2217608E+01[ 0.213E+01, 0.230E+01]  d Ewald  = 0.2217501E+01 0.108E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9767

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.607092  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.055962 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.962
     LOOP+:  cpu time    3.39: real time    3.41


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.41: real time    1.41
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.45

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.6856491E-01  (-0.8415749E-04)
 number of electron     112.0000023 magnetization 
 augmentation part       25.2326927 magnetization 

 Broyden mixing:
  rms(total) = 0.45626E-02    rms(broyden)= 0.45605E-02
  rms(prec ) = 0.49850E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6466.10934180
  -Hartree energ DENC   =     -1014.51103579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.74331335
  PAW double counting   =     15433.77035448   -14581.48405269
  entropy T*S    EENTRO =         0.00412182
  eigenvalues    EBANDS =      -257.93352872
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.67566561 eV

  energy without entropy =     -176.67978742  energy(sigma->0) =     -176.67703954


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2336196E-03  (-0.2769652E-03)
 number of electron     112.0000023 magnetization 
 augmentation part       25.2328079 magnetization 

 Broyden mixing:
  rms(total) = 0.28645E-02    rms(broyden)= 0.28630E-02
  rms(prec ) = 0.37581E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2692
  1.2692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6466.10934180
  -Hartree energ DENC   =     -1014.52502163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.74295687
  PAW double counting   =     15434.47922101   -14582.19208809
  entropy T*S    EENTRO =         0.00412446
  eigenvalues    EBANDS =      -257.92096678
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.67589923 eV

  energy without entropy =     -176.68002369  energy(sigma->0) =     -176.67727405


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.61

 eigenvalue-minimisations  :   785
 total energy-change (2. order) : 0.3234234E-05  (-0.6491801E-05)
 number of electron     112.0000023 magnetization 
 augmentation part       25.2328079 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6466.10934180
  -Hartree energ DENC   =     -1014.51691115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.74329632
  PAW double counting   =     15434.68551227   -14582.39829466
  entropy T*S    EENTRO =         0.00412440
  eigenvalues    EBANDS =      -257.92881918
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.67589599 eV

  energy without entropy =     -176.68002039  energy(sigma->0) =     -176.67727079


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




 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 -36.3655       2 -36.5465       3 -36.5693       4 -36.2839       5 -33.8416
       6 -33.9090       7 -33.5902       8 -34.0794       9 -34.7533      10 -35.1611
      11 -34.8492      12 -34.2849      13 -38.9602      14 -38.8132      15 -38.6878
      16 -38.9282
 
 
 
 E-fermi :   6.3567     XC(G=0): -12.6583     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6308      2.00000
      2     -24.4970      2.00000
      3     -24.4541      2.00000
      4     -24.4263      2.00000
      5     -24.4133      2.00000
      6     -24.3830      2.00000
      7     -24.2484      2.00000
      8     -24.2011      2.00000
      9     -24.1602      2.00000
     10     -24.1136      2.00000
     11     -23.9764      2.00000
     12     -23.7423      2.00000
     13      -1.3946      2.00000
     14       1.2404      2.00000
     15       1.4897      2.00000
     16       1.6116      2.00000
     17       1.7260      2.00000
     18       1.8265      2.00000
     19       1.9441      2.00000
     20       2.2065      2.00000
     21       2.2485      2.00000
     22       2.3178      2.00000
     23       2.4473      2.00000
     24       2.6357      2.00000
     25       2.7971      2.00000
     26       2.8408      2.00000
     27       2.9009      2.00000
     28       2.9828      2.00000
     29       3.1925      2.00000
     30       3.2267      2.00000
     31       3.4347      2.00000
     32       3.5668      2.00000
     33       3.6191      2.00000
     34       3.7439      2.00000
     35       3.8175      2.00000
     36       3.8663      2.00000
     37       4.0370      2.00000
     38       4.1207      2.00000
     39       4.2668      2.00000
     40       4.2763      2.00000
     41       4.5191      2.00000
     42       4.5294      2.00000
     43       4.6656      2.00000
     44       4.7220      2.00000
     45       4.9451      2.00000
     46       5.0600      2.00000
     47       5.1818      2.00000
     48       5.3290      2.00000
     49       5.3959      2.00000
     50       5.5126      2.00000
     51       5.6095      2.00000
     52       5.6511      2.00000
     53       5.7568      2.00000
     54       5.9456      2.00000
     55       6.1705      2.00090
     56       6.2988      1.99910
     57       6.8355     -0.00000
     58       7.1362     -0.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.179   0.013  -0.013  -0.015   0.002  -7.405   0.013  -0.013
  0.013  -7.188  -0.003   0.001   0.005   0.013  -7.415  -0.003
 -0.013  -0.003  -7.205   0.005   0.004  -0.013  -0.003  -7.431
 -0.015   0.001   0.005  -7.191   0.006  -0.015   0.001   0.005
  0.002   0.005   0.004   0.006  -7.175   0.002   0.005   0.004
 -7.405   0.013  -0.013  -0.015   0.002  -7.621   0.013  -0.013
  0.013  -7.415  -0.003   0.001   0.005   0.013  -7.630  -0.003
 -0.013  -0.003  -7.431   0.005   0.004  -0.013  -0.003  -7.646
 -0.015   0.001   0.005  -7.417   0.006  -0.014   0.001   0.005
  0.002   0.005   0.004   0.006  -7.401   0.002   0.005   0.004
 -0.007   0.008   0.006  -0.007   0.002  -0.007   0.008   0.006
 -0.016   0.015   0.012  -0.014   0.004  -0.016   0.016   0.012
  0.017   0.028  -0.027  -0.001  -0.042   0.017   0.029  -0.027
 -0.001   0.028   0.027   0.005  -0.004  -0.001   0.028   0.028
  0.033  -0.001  -0.014   0.019   0.012   0.033  -0.001  -0.014
  0.022   0.037  -0.034  -0.000  -0.053   0.022   0.038  -0.034
 -0.000   0.036   0.036   0.007  -0.006  -0.000   0.035   0.036
  0.042  -0.000  -0.018   0.026   0.016   0.041  -0.000  -0.018
 total augmentation occupancy for first ion, spin component:           1
  2.266  -0.150  -0.310   0.216  -0.068  -3.308   0.166   0.393  -0.224   0.074  -0.256   0.022  -0.033  -0.004  -0.056   0.001
 -0.150   2.307   0.023   0.345  -0.270   0.173  -3.404  -0.036  -0.366   0.319  -0.122  -0.000  -0.060  -0.033  -0.017  -0.000
 -0.310   0.023   2.246  -0.076  -0.018   0.385  -0.036  -3.294   0.076   0.072   0.082  -0.016  -0.022   0.006  -0.050   0.008
  0.216   0.345  -0.076   2.213  -0.191  -0.235  -0.368   0.072  -3.337   0.235   0.074   0.012   0.023  -0.101  -0.036  -0.001
 -0.068  -0.270  -0.018  -0.191   2.615   0.075   0.321   0.070   0.244  -3.583  -0.060  -0.004   0.002  -0.018   0.005   0.005
 -3.308   0.173   0.385  -0.235   0.075   5.226  -0.112  -0.609   0.163  -0.056   0.433  -0.028   0.057  -0.030   0.039   0.003
  0.166  -3.404  -0.036  -0.368   0.321  -0.112   5.443   0.098   0.335  -0.471   0.181   0.012   0.056   0.048  -0.031   0.011
  0.393  -0.036  -3.294   0.072   0.070  -0.609   0.098   5.211  -0.119  -0.088  -0.019   0.024   0.003   0.013   0.041  -0.014
 -0.224  -0.366   0.076  -3.337   0.244   0.163   0.335  -0.119   5.422  -0.379  -0.111  -0.024  -0.035   0.112   0.024   0.003
  0.074   0.319   0.072   0.235  -3.583  -0.056  -0.471  -0.088  -0.379   5.586   0.080   0.003   0.003   0.041   0.002  -0.020
 -0.256  -0.122   0.082   0.074  -0.060   0.433   0.181  -0.019  -0.111   0.080   2.136  -0.092  -0.075   0.010  -0.000   0.014
  0.022  -0.000  -0.016   0.012  -0.004  -0.028   0.012   0.024  -0.024   0.003  -0.092   0.006  -0.002  -0.001  -0.001   0.000
 -0.033  -0.060  -0.022   0.023   0.002   0.057   0.056   0.003  -0.035   0.003  -0.075  -0.002   0.272  -0.016  -0.008  -0.031
 -0.004  -0.033   0.006  -0.101  -0.018  -0.030   0.048   0.013   0.112   0.041   0.010  -0.001  -0.016   0.276   0.027   0.002
 -0.056  -0.017  -0.050  -0.036   0.005   0.039  -0.031   0.041   0.024   0.002  -0.000  -0.001  -0.008   0.027   0.293   0.001
  0.001  -0.000   0.008  -0.001   0.005   0.003   0.011  -0.014   0.003  -0.020   0.014   0.000  -0.031   0.002   0.001   0.004
  0.002  -0.001  -0.010   0.014   0.001   0.001   0.006   0.015  -0.017  -0.007   0.004   0.000   0.002  -0.030  -0.004  -0.000
 -0.000   0.003   0.010   0.001  -0.004   0.010   0.001  -0.015   0.004   0.006   0.003  -0.000   0.001  -0.004  -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
 -----------------------------------------------------------------------------------------------
   0.420E+02 0.954E+02 0.424E+02   -.424E+02 -.974E+02 -.439E+02   0.647E+00 0.196E+01 0.134E+00   -.629E-02 -.113E-01 0.758E-03
   0.170E+02 -.918E+02 0.633E+02   -.170E+02 0.920E+02 -.626E+02   0.241E+00 0.193E+00 -.831E+00   0.509E-02 0.109E-01 0.186E-02
   0.254E+02 -.973E+02 -.472E+02   -.246E+02 0.967E+02 0.484E+02   -.183E+00 0.221E+00 0.483E+00   0.104E-01 0.971E-02 -.360E-02
   -.649E+02 -.101E+03 -.616E+02   0.682E+02 0.104E+03 0.620E+02   -.163E+01 -.192E+01 0.111E+01   -.209E-02 0.376E-02 -.213E-02
   0.266E+02 -.623E+02 0.421E+02   -.256E+02 0.621E+02 -.412E+02   -.122E+01 -.162E-01 -.161E+01   -.309E-01 0.125E-02 -.167E-01
   0.557E+02 -.270E+02 -.384E+02   -.600E+02 0.271E+02 0.391E+02   0.165E+01 0.922E+00 -.141E+01   -.239E-01 0.394E-03 0.127E-01
   -.383E+02 0.156E+03 -.586E+02   0.368E+02 -.155E+03 0.564E+02   0.991E+00 -.300E+00 0.227E+01   -.195E-01 -.278E-01 -.172E-01
   -.117E+02 -.436E+02 0.344E+02   0.106E+02 0.414E+02 -.360E+02   0.208E+00 0.147E+01 0.128E+01   0.341E-01 0.119E-01 -.121E-01
   0.141E+02 0.684E+02 -.317E+02   -.142E+02 -.685E+02 0.328E+02   0.126E+01 0.370E+00 -.107E+01   0.718E-02 -.770E-02 -.681E-02
   0.627E+01 0.394E+01 -.686E+01   -.613E+01 -.346E+01 0.504E+01   0.742E-01 0.720E-01 0.635E+00   -.754E-02 -.161E-02 0.660E-02
   -.551E+01 -.757E+02 0.302E+02   0.634E+01 0.750E+02 -.289E+02   -.201E+01 0.167E+01 0.308E+00   -.142E-02 0.813E-02 0.679E-02
   -.340E+02 0.324E+02 -.383E+02   0.338E+02 -.334E+02 0.381E+02   -.572E+00 -.981E+00 -.486E+00   0.822E-02 -.246E-03 0.662E-03
   -.217E+02 0.528E+02 0.243E+02   0.218E+02 -.523E+02 -.243E+02   0.352E+00 -.984E+00 0.305E+00   0.157E-01 -.686E-02 0.184E-04
   0.802E+01 0.335E+02 0.223E+02   -.813E+01 -.334E+02 -.225E+02   0.127E+01 -.100E+01 0.844E+00   0.159E-01 -.274E-02 0.794E-02
   0.411E+00 -.255E+02 -.453E+01   -.810E+00 0.253E+02 0.460E+01   0.843E+00 0.596E-01 -.415E+00   -.158E-01 0.966E-02 -.832E-02
   -.211E+02 0.801E+02 0.263E+02   0.214E+02 -.800E+02 -.269E+02   -.379E+00 0.657E-01 0.550E+00   -.104E-01 -.100E-01 0.778E-02
 -----------------------------------------------------------------------------------------------
   -.153E+01 -.178E+01 -.206E+01   -.746E-13 0.284E-13 0.107E-13   0.155E+01 0.180E+01 0.209E+01   -.211E-01 -.125E-01 -.217E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23424      4.29190      6.00313         0.241045     -0.046661     -1.372030
      5.39150      1.70632      5.58834         0.263562      0.396269     -0.097041
      5.00920      1.32677      2.19469         0.634914     -0.315070      1.628739
      2.36323      0.36406      2.53135         1.669503      1.059158      1.527210
      0.43181      0.08193      0.37634        -0.277368     -0.154464     -0.735979
      0.25494      6.28233      3.62929        -2.598936      1.012706     -0.707955
      1.91337      4.58884      1.62664        -0.579196      0.441453     -0.013501
      3.74198      0.11967      0.31387        -0.781198     -0.731062     -0.337746
      5.11401      4.56345      1.83473         1.110996      0.247291     -0.062747
      6.40991      3.01842      3.63844         0.208512      0.554094     -1.172156
      2.33153      1.39721      4.92252        -1.182753      0.980552      1.586233
      3.26171      3.07081      3.11696        -0.740584     -1.973489     -0.726613
      3.66377      3.49095      6.18694         0.548460     -0.519311      0.283970
      4.25600      5.68072      4.19623         1.168577     -0.947162      0.674392
      1.12352      2.36085      1.02645         0.428382     -0.157094     -0.351583
      2.02766      4.79478      4.89748        -0.117405      0.156072     -0.116319
 -----------------------------------------------------------------------------------
    total drift:                               -0.003489      0.003283      0.006872


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.67589599 eV

  energy  without entropy=     -176.68002039  energy(sigma->0) =     -176.67727079
 
 d Force = 0.6875533E-01[ 0.599E-01, 0.776E-01]  d Energy = 0.6880438E-01-0.491E-04
 d Force = 0.2238923E+01[ 0.216E+01, 0.232E+01]  d Ewald  = 0.2238821E+01 0.102E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9783

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.675896  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.124767 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.964
     LOOP+:  cpu time    3.50: real time    3.52


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: 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  :  1552
 total energy-change (2. order) :-0.6235646E-01  (-0.5012177E-04)
 number of electron     112.0000045 magnetization 
 augmentation part       25.2313514 magnetization 

 Broyden mixing:
  rms(total) = 0.35114E-02    rms(broyden)= 0.35092E-02
  rms(prec ) = 0.41992E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6468.35252653
  -Hartree energ DENC   =     -1012.16839708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.76631811
  PAW double counting   =     15423.71286248   -14571.43588407
  entropy T*S    EENTRO =         0.00407728
  eigenvalues    EBANDS =      -258.06320011
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.73825568 eV

  energy without entropy =     -176.74233296  energy(sigma->0) =     -176.73961478


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    0.40: real time    0.40
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.72: real time    0.72

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1639688E-03  (-0.2059691E-03)
 number of electron     112.0000045 magnetization 
 augmentation part       25.2313895 magnetization 

 Broyden mixing:
  rms(total) = 0.23179E-02    rms(broyden)= 0.23157E-02
  rms(prec ) = 0.35229E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9825
  0.9825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6468.35252653
  -Hartree energ DENC   =     -1012.17478211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.76626476
  PAW double counting   =     15423.61833990   -14571.34102093
  entropy T*S    EENTRO =         0.00407720
  eigenvalues    EBANDS =      -258.05737287
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.73841965 eV

  energy without entropy =     -176.74249685  energy(sigma->0) =     -176.73977872


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  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    0.59: real time    0.60

 eigenvalue-minimisations  :   753
 total energy-change (2. order) : 0.2592325E-05  (-0.4818917E-05)
 number of electron     112.0000045 magnetization 
 augmentation part       25.2313895 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6468.35252653
  -Hartree energ DENC   =     -1012.17058847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.76634105
  PAW double counting   =     15423.53625161   -14571.25883737
  entropy T*S    EENTRO =         0.00407728
  eigenvalues    EBANDS =      -258.06158299
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.73841706 eV

  energy without entropy =     -176.74249434  energy(sigma->0) =     -176.73977615


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




 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 -36.3634       2 -36.5504       3 -36.5717       4 -36.2816       5 -33.8481
       6 -33.9056       7 -33.6047       8 -34.0837       9 -34.7519      10 -35.1683
      11 -34.8304      12 -34.2865      13 -38.9485      14 -38.8169      15 -38.6965
      16 -38.9305
 
 
 
 E-fermi :   6.3607     XC(G=0): -12.6585     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6342      2.00000
      2     -24.4983      2.00000
      3     -24.4569      2.00000
      4     -24.4285      2.00000
      5     -24.4157      2.00000
      6     -24.3837      2.00000
      7     -24.2495      2.00000
      8     -24.2029      2.00000
      9     -24.1611      2.00000
     10     -24.1158      2.00000
     11     -23.9845      2.00000
     12     -23.7524      2.00000
     13      -1.3947      2.00000
     14       1.2400      2.00000
     15       1.4822      2.00000
     16       1.6173      2.00000
     17       1.7275      2.00000
     18       1.8273      2.00000
     19       1.9424      2.00000
     20       2.2117      2.00000
     21       2.2519      2.00000
     22       2.3215      2.00000
     23       2.4470      2.00000
     24       2.6343      2.00000
     25       2.7928      2.00000
     26       2.8505      2.00000
     27       2.9091      2.00000
     28       2.9868      2.00000
     29       3.1846      2.00000
     30       3.2342      2.00000
     31       3.4306      2.00000
     32       3.5610      2.00000
     33       3.6157      2.00000
     34       3.7477      2.00000
     35       3.8099      2.00000
     36       3.8655      2.00000
     37       4.0269      2.00000
     38       4.1176      2.00000
     39       4.2708      2.00000
     40       4.2739      2.00000
     41       4.5137      2.00000
     42       4.5259      2.00000
     43       4.6625      2.00000
     44       4.7204      2.00000
     45       4.9531      2.00000
     46       5.0545      2.00000
     47       5.1793      2.00000
     48       5.3253      2.00000
     49       5.3870      2.00000
     50       5.5225      2.00000
     51       5.6120      2.00000
     52       5.6392      2.00000
     53       5.7624      2.00000
     54       5.9381      2.00000
     55       6.1675      2.00054
     56       6.3027      1.99946
     57       6.8410     -0.00000
     58       7.1449     -0.00000
     59       7.2158     -0.00000
     60       7.2887     -0.00000
     61       7.3500     -0.00000
     62       7.5381     -0.00000
     63       7.6617     -0.00000
     64       7.8211     -0.00000
     65       7.8903     -0.00000
     66       7.9762     -0.00000
     67       8.0998     -0.00000
     68       8.1763     -0.00000
     69       8.3105      0.00000
     70       8.4187      0.00000
     71       8.5135      0.00000
     72       8.7088      0.00000
     73       8.8151      0.00000
     74       8.8272      0.00000
     75       9.0989      0.00000
     76       9.2637      0.00000
     77       9.3303      0.00000
     78       9.4236      0.00000
     79       9.6440      0.00000
     80       9.7103      0.00000
     81       9.7724      0.00000
     82       9.7941      0.00000
     83       9.9860      0.00000
     84      10.0608      0.00000
     85      10.3277      0.00000
     86      10.3411      0.00000
     87      10.4244      0.00000
     88      10.6225      0.00000
     89      10.6516      0.00000
     90      10.7112      0.00000
     91      10.8821      0.00000
     92      10.9004      0.00000
     93      11.0603      0.00000
     94      11.1889      0.00000
     95      11.2268      0.00000
     96      11.3737      0.00000
     97      11.4093      0.00000
     98      11.6975      0.00000
     99      11.7353      0.00000
    100      11.8812      0.00000
    101      11.9982      0.00000
    102      12.3814      0.00000
    103      12.7196      0.00000
    104      12.7818      0.00000
    105      13.2005      0.00000
    106      14.6734      0.00000
    107      15.1761      0.00000
    108      15.6829      0.00000
    109      16.2515      0.00000
    110      16.2944      0.00000
    111      16.6296      0.00000
    112      16.9497      0.00000
    113      17.4478      0.00000
    114      17.5102      0.00000
    115      17.7909      0.00000
    116      17.9066      0.00000
    117      18.0676      0.00000
    118      18.4429      0.00000
    119      18.8526      0.00000
    120      19.1002      0.00000
    121      19.2321      0.00000
    122      19.4607      0.00000
    123      19.5216      0.00000
    124      19.8056      0.00000
    125      19.8626      0.00000
    126      20.1947      0.00000
    127      20.2871      0.00000
    128      20.4770      0.00000
    129      20.6749      0.00000
    130      20.8009      0.00000
    131      20.8306      0.00000
    132      20.8927      0.00000
    133      21.0297      0.00000
    134      21.4566      0.00000
    135      21.7216      0.00000
    136      21.8144      0.00000
    137      22.0577      0.00000
    138      22.1892      0.00000
    139      22.2405      0.00000
    140      22.3588      0.00000
    141      22.7022      0.00000
    142      22.9237      0.00000
    143      23.0726      0.00000
    144      23.3310      0.00000
    145      23.4138      0.00000
    146      23.4864      0.00000
    147      23.6701      0.00000
    148      23.8762      0.00000
    149      24.2338      0.00000
    150      24.4402      0.00000
    151      24.6450      0.00000
    152      24.7431      0.00000
    153      24.8797      0.00000
    154      25.2600      0.00000
    155      25.4942      0.00000
    156      25.5668      0.00000
    157      25.8346      0.00000
    158      25.8742      0.00000
    159      25.9908      0.00000
    160      26.4277      0.00000
    161      26.4958      0.00000
    162      26.6472      0.00000
    163      26.9947      0.00000
    164      27.1719      0.00000
    165      27.3653      0.00000
    166      27.7051      0.00000
    167      27.9251      0.00000
    168      28.0765      0.00000
    169      28.1066      0.00000
    170      28.2752      0.00000
    171      28.3810      0.00000
    172      28.5108      0.00000
    173      28.6092      0.00000
    174      29.2275      0.00000
    175      29.3291      0.00000
    176      29.4804      0.00000
    177      29.5491      0.00000
    178      29.7723      0.00000
    179      30.0072      0.00000
    180      30.2119      0.00000
    181      30.3783      0.00000
    182      30.5516      0.00000
    183      30.7713      0.00000
    184      31.0082      0.00000
    185      31.2642      0.00000
    186      31.3261      0.00000
    187      31.5502      0.00000
    188      31.6964      0.00000
    189      31.9227      0.00000
    190      32.1394      0.00000
    191      32.1434      0.00000
    192      32.4882      0.00000
    193      32.6182      0.00000
    194      32.8076      0.00000
    195      33.0036      0.00000
    196      33.1382      0.00000
    197      33.2775      0.00000
    198      33.4398      0.00000
    199      33.5015      0.00000
    200      33.6469      0.00000
    201      33.8005      0.00000
    202      34.0579      0.00000
    203      34.2569      0.00000
    204      34.3401      0.00000
    205      34.3702      0.00000
    206      34.5082      0.00000
    207      34.6003      0.00000
    208      34.6113      0.00000
    209      34.7219      0.00000
    210      34.8402      0.00000
    211      35.0582      0.00000
    212      35.1917      0.00000
    213      35.2988      0.00000
    214      35.5664      0.00000
    215      35.7115      0.00000
    216      35.8572      0.00000
    217      36.0494      0.00000
    218      36.2406      0.00000
    219      36.4305      0.00000
    220      36.5532      0.00000
    221      36.6557      0.00000
    222      36.8452      0.00000
    223      36.9132      0.00000
    224      37.0202      0.00000
    225      37.1921      0.00000
    226      37.3207      0.00000
    227      37.5468      0.00000
    228      37.6421      0.00000
    229      37.8032      0.00000
    230      37.9219      0.00000
    231      38.0757      0.00000
    232      38.2140      0.00000
    233      38.3600      0.00000
    234      38.4783      0.00000
    235      38.5580      0.00000
    236      38.6168      0.00000
    237      38.7958      0.00000
    238      38.9991      0.00000
    239      39.0785      0.00000
    240      39.3516      0.00000
    241      39.4911      0.00000
    242      39.5079      0.00000
    243      39.5779      0.00000
    244      39.7477      0.00000
    245      39.8383      0.00000
    246      40.0144      0.00000
    247      40.1222      0.00000
    248      40.2792      0.00000
    249      40.4713      0.00000
    250      40.6994      0.00000
    251      40.8159      0.00000
    252      40.9204      0.00000
    253      40.9935      0.00000
    254      41.0621      0.00000
    255      41.3093      0.00000
    256      41.4321      0.00000
    257      41.4814      0.00000
    258      41.5001      0.00000
    259      41.5587      0.00000
    260      41.5725      0.00000
    261      41.6101      0.00000
    262      41.6453      0.00000
    263      41.6646      0.00000
    264      41.6907      0.00000
    265      41.7143      0.00000
    266      41.7319      0.00000
    267      41.7808      0.00000
    268      41.7949      0.00000
    269      41.8184      0.00000
    270      41.8633      0.00000
    271      41.8834      0.00000
    272      41.9098      0.00000
    273      41.9349      0.00000
    274      41.9479      0.00000
    275      41.9784      0.00000
    276      41.9875      0.00000
    277      42.0798      0.00000
    278      42.0979      0.00000
    279      42.1119      0.00000
    280      42.2102      0.00000
    281      42.2400      0.00000
    282      42.2545      0.00000
    283      42.2729      0.00000
    284      42.3555      0.00000
    285      42.4097      0.00000
    286      42.4600      0.00000
    287      42.5656      0.00000
    288      42.6387      0.00000
    289      42.7085      0.00000
    290      42.7269      0.00000
    291      43.0169      0.00000
    292      43.0925      0.00000
    293      43.2086      0.00000
    294      43.2336      0.00000
    295      43.4146      0.00000
    296      43.6432      0.00000
    297      43.7719      0.00000
    298      43.8966      0.00000
    299      44.1194      0.00000
    300      44.3231      0.00000
    301      44.5287      0.00000
    302      44.5892      0.00000
    303      44.7148      0.00000
    304      44.7761      0.00000
    305      44.9075      0.00000
    306      45.0699      0.00000
    307      45.2762      0.00000
    308      45.5690      0.00000
    309      45.6012      0.00000
    310      45.8282      0.00000
    311      45.9661      0.00000
    312      46.0290      0.00000
    313      46.2384      0.00000
    314      46.3508      0.00000
    315      46.6096      0.00000
    316      46.7121      0.00000
    317      46.8852      0.00000
    318      46.9771      0.00000
    319      47.0636      0.00000
    320      47.2573      0.00000
    321      47.3349      0.00000
    322      47.3820      0.00000
    323      47.4471      0.00000
    324      47.5057      0.00000
    325      47.5275      0.00000
    326      47.6351      0.00000
    327      47.6556      0.00000
    328      47.7225      0.00000
    329      47.7564      0.00000
    330      47.7911      0.00000
    331      47.8167      0.00000
    332      47.8518      0.00000
    333      47.9309      0.00000
    334      48.0030      0.00000
    335      48.0404      0.00000
    336      48.2157      0.00000
    337      48.2723      0.00000
    338      48.4047      0.00000
    339      48.5503      0.00000
    340      48.9380      0.00000
    341      49.0160      0.00000
    342      49.1560      0.00000
    343      49.3267      0.00000
    344      49.3724      0.00000
    345      49.5351      0.00000
    346      49.7859      0.00000
    347      49.8329      0.00000
    348      49.9151      0.00000
    349      49.9976      0.00000
    350      50.2626      0.00000
    351      50.2763      0.00000
    352      50.5381      0.00000
    353      50.6708      0.00000
    354      50.8520      0.00000
    355      51.0389      0.00000
    356      51.1140      0.00000
    357      51.3812      0.00000
    358      51.6266      0.00000
    359      51.7243      0.00000
    360      51.9655      0.00000
    361      52.0507      0.00000
    362      52.1478      0.00000
    363      52.2100      0.00000
    364      52.3286      0.00000
    365      52.3845      0.00000
    366      52.7691      0.00000
    367      52.8961      0.00000
    368      53.0459      0.00000
    369      53.0914      0.00000
    370      53.2184      0.00000
    371      53.4586      0.00000
    372      53.5753      0.00000
    373      53.5995      0.00000
    374      53.8050      0.00000
    375      53.8532      0.00000
    376      53.9934      0.00000
    377      54.1647      0.00000
    378      54.3500      0.00000
    379      54.4523      0.00000
    380      54.6097      0.00000
    381      54.7793      0.00000
    382      54.8306      0.00000
    383      55.1847      0.00000
    384      55.2599      0.00000
    385      55.3662      0.00000
    386      55.4182      0.00000
    387      55.5633      0.00000
    388      55.6688      0.00000
    389      55.6788      0.00000
    390      55.9728      0.00000
    391      56.3286      0.00000
    392      56.4806      0.00000
    393      56.5829      0.00000
    394      56.6679      0.00000
    395      56.7064      0.00000
    396      56.8041      0.00000
    397      56.8570      0.00000
    398      57.1073      0.00000
    399      57.1958      0.00000
    400      57.2419      0.00000
    401      57.5538      0.00000
    402      57.5935      0.00000
    403      57.7032      0.00000
    404      57.8902      0.00000
    405      57.9129      0.00000
    406      58.1700      0.00000
    407      58.2949      0.00000
    408      58.4528      0.00000
    409      58.5091      0.00000
    410      58.5609      0.00000
    411      58.8318      0.00000
    412      58.9621      0.00000
    413      58.9863      0.00000
    414      59.1950      0.00000
    415      59.2988      0.00000
    416      59.5088      0.00000
    417      59.6062      0.00000
    418      59.7176      0.00000
    419      59.8661      0.00000
    420      59.9768      0.00000
    421      60.1516      0.00000
    422      60.3306      0.00000
    423      60.4030      0.00000
    424      60.4652      0.00000
    425      60.5626      0.00000
    426      60.6443      0.00000
    427      60.9910      0.00000
    428      61.0811      0.00000
    429      61.2532      0.00000
    430      61.3800      0.00000
    431      61.4992      0.00000
    432      61.5298      0.00000
    433      61.6524      0.00000
    434      61.6777      0.00000
    435      61.9937      0.00000
    436      62.2340      0.00000
    437      62.3389      0.00000
    438      62.4250      0.00000
    439      62.6359      0.00000
    440      62.7586      0.00000
    441      62.7682      0.00000
    442      63.0686      0.00000
    443      63.1216      0.00000
    444      63.1882      0.00000
    445      63.3947      0.00000
    446      63.5491      0.00000
    447      63.6483      0.00000
    448      63.7407      0.00000
    449      63.9417      0.00000
    450      64.0061      0.00000
    451      64.1060      0.00000
    452      64.1963      0.00000
    453      64.2931      0.00000
    454      64.5140      0.00000
    455      64.5915      0.00000
    456      64.6442      0.00000
    457      64.7670      0.00000
    458      64.9232      0.00000
    459      64.9857      0.00000
    460      65.0578      0.00000
    461      65.1024      0.00000
    462      65.3455      0.00000
    463      65.5748      0.00000
    464      65.6344      0.00000
    465      65.8252      0.00000
    466      65.9654      0.00000
    467      66.1939      0.00000
    468      66.2232      0.00000
    469      66.3593      0.00000
    470      66.5792      0.00000
    471      66.6943      0.00000
    472      66.8017      0.00000
    473      66.9577      0.00000
    474      66.9767      0.00000
    475      67.3858      0.00000
    476      67.5603      0.00000
    477      67.8462      0.00000
    478      67.9571      0.00000
    479      68.2397      0.00000
    480      68.4859      0.00000
    481      68.6660      0.00000
    482      68.9371      0.00000
    483      69.1260      0.00000
    484      69.2225      0.00000
    485      69.3485      0.00000
    486      69.3978      0.00000
    487      69.9309      0.00000
    488      70.0123      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.178   0.013  -0.013  -0.015   0.002  -7.404   0.012  -0.013
  0.013  -7.188  -0.003   0.001   0.005   0.012  -7.414  -0.003
 -0.013  -0.003  -7.205   0.005   0.004  -0.013  -0.003  -7.430
 -0.015   0.001   0.005  -7.190   0.006  -0.015   0.001   0.005
  0.002   0.005   0.004   0.006  -7.174   0.002   0.005   0.004
 -7.404   0.012  -0.013  -0.015   0.002  -7.620   0.012  -0.013
  0.012  -7.414  -0.003   0.001   0.005   0.012  -7.630  -0.003
 -0.013  -0.003  -7.430   0.005   0.004  -0.013  -0.003  -7.646
 -0.015   0.001   0.005  -7.416   0.005  -0.015   0.000   0.005
  0.002   0.005   0.004   0.005  -7.400   0.002   0.005   0.004
 -0.007   0.008   0.006  -0.007   0.002  -0.007   0.008   0.006
 -0.016   0.015   0.012  -0.014   0.004  -0.015   0.016   0.012
  0.017   0.026  -0.027  -0.000  -0.042   0.017   0.027  -0.027
 -0.000   0.027   0.025   0.005  -0.005  -0.000   0.027   0.025
  0.033  -0.000  -0.014   0.017   0.012   0.032  -0.000  -0.014
  0.022   0.035  -0.034  -0.000  -0.052   0.023   0.035  -0.034
 -0.000   0.035   0.033   0.008  -0.006  -0.000   0.035   0.033
  0.041  -0.000  -0.018   0.023   0.016   0.041  -0.000  -0.018
 total augmentation occupancy for first ion, spin component:           1
  2.269  -0.149  -0.309   0.220  -0.073  -3.314   0.165   0.394  -0.230   0.078  -0.255   0.022  -0.032  -0.002  -0.056   0.001
 -0.149   2.295   0.019   0.346  -0.267   0.173  -3.387  -0.032  -0.364   0.314  -0.123  -0.000  -0.056  -0.034  -0.017  -0.000
 -0.309   0.019   2.240  -0.085  -0.020   0.386  -0.032  -3.289   0.087   0.072   0.083  -0.016  -0.022   0.008  -0.048   0.008
  0.220   0.346  -0.085   2.219  -0.189  -0.241  -0.366   0.082  -3.343   0.232   0.080   0.012   0.023  -0.099  -0.034  -0.001
 -0.073  -0.267  -0.020  -0.189   2.611   0.079   0.317   0.070   0.241  -3.580  -0.063  -0.004   0.002  -0.017   0.007   0.005
 -3.314   0.173   0.386  -0.241   0.079   5.235  -0.113  -0.610   0.169  -0.060   0.431  -0.028   0.056  -0.030   0.038   0.004
  0.165  -3.387  -0.032  -0.366   0.317  -0.113   5.421   0.095   0.331  -0.467   0.181   0.012   0.052   0.048  -0.031   0.010
  0.394  -0.032  -3.289   0.082   0.070  -0.610   0.095   5.206  -0.130  -0.090  -0.022   0.024   0.004   0.009   0.039  -0.014
 -0.230  -0.364   0.087  -3.343   0.241   0.169   0.331  -0.130   5.428  -0.377  -0.116  -0.023  -0.034   0.108   0.021   0.003
  0.078   0.314   0.072   0.232  -3.580  -0.060  -0.467  -0.090  -0.377   5.583   0.083   0.003   0.003   0.041   0.001  -0.020
 -0.255  -0.123   0.083   0.080  -0.063   0.431   0.181  -0.022  -0.116   0.083   2.133  -0.092  -0.077   0.008  -0.002   0.014
  0.022  -0.000  -0.016   0.012  -0.004  -0.028   0.012   0.024  -0.023   0.003  -0.092   0.006  -0.002  -0.001  -0.001   0.000
 -0.032  -0.056  -0.022   0.023   0.002   0.056   0.052   0.004  -0.034   0.003  -0.077  -0.002   0.273  -0.015  -0.008  -0.031
 -0.002  -0.034   0.008  -0.099  -0.017  -0.030   0.048   0.009   0.108   0.041   0.008  -0.001  -0.015   0.276   0.026   0.002
 -0.056  -0.017  -0.048  -0.034   0.007   0.038  -0.031   0.039   0.021   0.001  -0.002  -0.001  -0.008   0.026   0.293   0.001
  0.001  -0.000   0.008  -0.001   0.005   0.004   0.010  -0.014   0.003  -0.020   0.014   0.000  -0.031   0.002   0.001   0.004
  0.002  -0.001  -0.009   0.013   0.001   0.001   0.006   0.015  -0.016  -0.007   0.004   0.000   0.002  -0.030  -0.004  -0.000
 -0.000   0.003   0.010   0.001  -0.005   0.010   0.001  -0.014   0.003   0.006   0.004  -0.000   0.001  -0.004  -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
 -----------------------------------------------------------------------------------------------
   0.412E+02 0.951E+02 0.413E+02   -.416E+02 -.970E+02 -.427E+02   0.731E+00 0.199E+01 0.133E+00   -.395E-02 -.751E-02 0.149E-02
   0.161E+02 -.917E+02 0.638E+02   -.160E+02 0.919E+02 -.631E+02   0.250E+00 0.134E+00 -.843E+00   0.834E-03 0.476E-02 0.257E-02
   0.243E+02 -.978E+02 -.470E+02   -.234E+02 0.972E+02 0.482E+02   -.151E+00 0.270E+00 0.415E+00   0.499E-02 0.660E-02 -.387E-02
   -.647E+02 -.100E+03 -.588E+02   0.681E+02 0.103E+03 0.589E+02   -.172E+01 -.195E+01 0.107E+01   0.214E-02 0.486E-02 -.231E-02
   0.250E+02 -.614E+02 0.417E+02   -.241E+02 0.610E+02 -.408E+02   -.119E+01 0.106E+00 -.157E+01   -.212E-01 0.792E-02 -.687E-02
   0.563E+02 -.269E+02 -.395E+02   -.606E+02 0.269E+02 0.404E+02   0.174E+01 0.983E+00 -.139E+01   -.197E-01 0.540E-02 0.134E-02
   -.373E+02 0.156E+03 -.584E+02   0.357E+02 -.155E+03 0.562E+02   0.944E+00 -.307E+00 0.220E+01   -.388E-02 -.199E-01 -.996E-02
   -.941E+01 -.431E+02 0.337E+02   0.823E+01 0.408E+02 -.352E+02   0.284E+00 0.159E+01 0.126E+01   0.259E-01 0.989E-02 -.289E-02
   0.133E+02 0.689E+02 -.311E+02   -.135E+02 -.690E+02 0.321E+02   0.130E+01 0.322E+00 -.115E+01   0.263E-02 -.475E-02 -.394E-02
   0.617E+01 0.455E+01 -.611E+01   -.602E+01 -.408E+01 0.431E+01   0.334E-01 -.494E-02 0.612E+00   -.607E-02 -.261E-02 0.160E-02
   -.564E+01 -.758E+02 0.287E+02   0.645E+01 0.751E+02 -.274E+02   -.193E+01 0.165E+01 0.314E+00   0.502E-03 0.533E-02 0.512E-02
   -.335E+02 0.309E+02 -.380E+02   0.333E+02 -.317E+02 0.377E+02   -.541E+00 -.839E+00 -.417E+00   0.616E-02 -.165E-02 -.915E-03
   -.214E+02 0.532E+02 0.240E+02   0.216E+02 -.527E+02 -.240E+02   0.334E+00 -.101E+01 0.360E+00   0.849E-02 -.508E-02 0.144E-02
   0.816E+01 0.339E+02 0.219E+02   -.829E+01 -.338E+02 -.220E+02   0.122E+01 -.997E+00 0.864E+00   0.863E-02 -.621E-03 0.415E-02
   0.320E+00 -.271E+02 -.476E+01   -.698E+00 0.270E+02 0.487E+01   0.804E+00 0.442E-01 -.354E+00   -.938E-02 0.428E-02 -.410E-02
   -.207E+02 0.798E+02 0.267E+02   0.209E+02 -.797E+02 -.274E+02   -.391E+00 0.909E-01 0.483E+00   -.379E-02 -.650E-02 0.525E-02
 -----------------------------------------------------------------------------------------------
   -.171E+01 -.207E+01 -.197E+01   -.711E-13 0.995E-13 -.249E-13   0.171E+01 0.207E+01 0.199E+01   -.777E-02 0.470E-03 -.119E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23420      4.29368      5.99742         0.300056      0.004438     -1.264342
      5.38213      1.70981      5.59256         0.320288      0.342935     -0.186398
      5.00259      1.32517      2.19610         0.713061     -0.294131      1.573840
      2.36536      0.37463      2.54536         1.649822      0.851855      1.216517
      0.43102      0.08573      0.37212        -0.258451     -0.249723     -0.659096
      0.25641      6.28349      3.61962        -2.611347      0.985538     -0.560211
      1.92009      4.59315      1.62698        -0.623559      0.413676     -0.040625
      3.74821      0.11590      0.31127        -0.867417     -0.689907     -0.275251
      5.11450      4.56227      1.83905         1.134026      0.191508     -0.193456
      6.41108      3.02150      3.64057         0.174312      0.469705     -1.181878
      2.32619      1.39575      4.92121        -1.116660      0.962125      1.701215
      3.25898      3.06178      3.11888        -0.734708     -1.723963     -0.713005
      3.66511      3.49443      6.18718         0.531399     -0.527889      0.347538
      4.25911      5.67798      4.19263         1.098295     -0.928756      0.722994
      1.12604      2.35906      1.01984         0.417382      0.001204     -0.250826
      2.02744      4.79413      4.90131        -0.133145      0.196518     -0.230931
 -----------------------------------------------------------------------------------
    total drift:                               -0.006646      0.005131      0.006085


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.73841706 eV

  energy  without entropy=     -176.74249434  energy(sigma->0) =     -176.73977615
 
 d Force = 0.6245311E-01[ 0.536E-01, 0.713E-01]  d Energy = 0.6252107E-01-0.680E-04
 d Force = 0.2243283E+01[ 0.217E+01, 0.232E+01]  d Ewald  = 0.2243185E+01 0.979E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9803

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.738417  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.187288 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.966
     LOOP+:  cpu time    3.38: real time    3.40


----------------------------------------- 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  :  1544
 total energy-change (2. order) :-0.5525296E-01  (-0.4757801E-04)
 number of electron     112.0000059 magnetization 
 augmentation part       25.2304503 magnetization 

 Broyden mixing:
  rms(total) = 0.36496E-02    rms(broyden)= 0.36474E-02
  rms(prec ) = 0.44491E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.58337905
  -Hartree energ DENC   =     -1009.83052536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.78954684
  PAW double counting   =     15413.78922106   -14561.52228149
  entropy T*S    EENTRO =         0.00404916
  eigenvalues    EBANDS =      -258.19234056
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.79367261 eV

  energy without entropy =     -176.79772177  energy(sigma->0) =     -176.79502233


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2026645E-03  (-0.2399155E-03)
 number of electron     112.0000059 magnetization 
 augmentation part       25.2300436 magnetization 

 Broyden mixing:
  rms(total) = 0.29851E-02    rms(broyden)= 0.29837E-02
  rms(prec ) = 0.45516E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  0.8023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.58337905
  -Hartree energ DENC   =     -1009.81097770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79062221
  PAW double counting   =     15412.57221693   -14560.30591321
  entropy T*S    EENTRO =         0.00399718
  eigenvalues    EBANDS =      -258.21032767
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.79387527 eV

  energy without entropy =     -176.79787245  energy(sigma->0) =     -176.79520767


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  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    0.60: real time    0.61

 eigenvalue-minimisations  :   770
 total energy-change (2. order) : 0.6880549E-05  (-0.5132777E-05)
 number of electron     112.0000059 magnetization 
 augmentation part       25.2300436 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.58337905
  -Hartree energ DENC   =     -1009.82356279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79001734
  PAW double counting   =     15412.28459403   -14560.01783385
  entropy T*S    EENTRO =         0.00399718
  eigenvalues    EBANDS =      -258.19879704
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.79386839 eV

  energy without entropy =     -176.79786557  energy(sigma->0) =     -176.79520079


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




 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 -36.3609       2 -36.5546       3 -36.5749       4 -36.2778       5 -33.8541
       6 -33.9016       7 -33.6197       8 -34.0886       9 -34.7503      10 -35.1745
      11 -34.8119      12 -34.2886      13 -38.9369      14 -38.8192      15 -38.7049
      16 -38.9324
 
 
 
 E-fermi :   6.7885     XC(G=0): -12.6587     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6380      2.00000
      2     -24.4998      2.00000
      3     -24.4599      2.00000
      4     -24.4311      2.00000
      5     -24.4181      2.00000
      6     -24.3836      2.00000
      7     -24.2512      2.00000
      8     -24.2047      2.00000
      9     -24.1620      2.00000
     10     -24.1176      2.00000
     11     -23.9927      2.00000
     12     -23.7625      2.00000
     13      -1.3946      2.00000
     14       1.2398      2.00000
     15       1.4744      2.00000
     16       1.6231      2.00000
     17       1.7295      2.00000
     18       1.8285      2.00000
     19       1.9407      2.00000
     20       2.2163      2.00000
     21       2.2549      2.00000
     22       2.3254      2.00000
     23       2.4466      2.00000
     24       2.6327      2.00000
     25       2.7878      2.00000
     26       2.8602      2.00000
     27       2.9175      2.00000
     28       2.9908      2.00000
     29       3.1776      2.00000
     30       3.2420      2.00000
     31       3.4263      2.00000
     32       3.5527      2.00000
     33       3.6155      2.00000
     34       3.7506      2.00000
     35       3.8020      2.00000
     36       3.8661      2.00000
     37       4.0148      2.00000
     38       4.1145      2.00000
     39       4.2705      2.00000
     40       4.2762      2.00000
     41       4.5029      2.00000
     42       4.5259      2.00000
     43       4.6598      2.00000
     44       4.7205      2.00000
     45       4.9597      2.00000
     46       5.0501      2.00000
     47       5.1753      2.00000
     48       5.3206      2.00000
     49       5.3812      2.00000
     50       5.5326      2.00000
     51       5.6067      2.00000
     52       5.6298      2.00000
     53       5.7721      2.00000
     54       5.9312      2.00000
     55       6.1648      2.00000
     56       6.3063      2.00000
     57       6.8465     -0.00000
     58       7.1522     -0.00000
     59       7.2216     -0.00000
     60       7.2888     -0.00000
     61       7.3417     -0.00000
     62       7.5482     -0.00000
     63       7.6692     -0.00000
     64       7.8140     -0.00000
     65       7.8972     -0.00000
     66       7.9785     -0.00000
     67       8.0811     -0.00000
     68       8.1750     -0.00000
     69       8.3227     -0.00000
     70       8.4088     -0.00000
     71       8.5217     -0.00000
     72       8.7007      0.00000
     73       8.8184      0.00000
     74       8.8336      0.00000
     75       9.1105      0.00000
     76       9.2581      0.00000
     77       9.3312      0.00000
     78       9.4220      0.00000
     79       9.6396      0.00000
     80       9.7127      0.00000
     81       9.7757      0.00000
     82       9.7889      0.00000
     83       9.9772      0.00000
     84      10.0481      0.00000
     85      10.3224      0.00000
     86      10.3406      0.00000
     87      10.4175      0.00000
     88      10.6207      0.00000
     89      10.6396      0.00000
     90      10.7064      0.00000
     91      10.8836      0.00000
     92      10.9250      0.00000
     93      11.0542      0.00000
     94      11.2048      0.00000
     95      11.2182      0.00000
     96      11.3672      0.00000
     97      11.4050      0.00000
     98      11.6979      0.00000
     99      11.7523      0.00000
    100      11.8873      0.00000
    101      12.0054      0.00000
    102      12.3784      0.00000
    103      12.7074      0.00000
    104      12.7829      0.00000
    105      13.2077      0.00000
    106      14.6882      0.00000
    107      15.1686      0.00000
    108      15.6831      0.00000
    109      16.2573      0.00000
    110      16.2976      0.00000
    111      16.6367      0.00000
    112      16.9439      0.00000
    113      17.4315      0.00000
    114      17.5218      0.00000
    115      17.7752      0.00000
    116      17.9136      0.00000
    117      18.0531      0.00000
    118      18.4324      0.00000
    119      18.8605      0.00000
    120      19.0945      0.00000
    121      19.2403      0.00000
    122      19.4628      0.00000
    123      19.5208      0.00000
    124      19.7989      0.00000
    125      19.8578      0.00000
    126      20.2162      0.00000
    127      20.2881      0.00000
    128      20.4758      0.00000
    129      20.6724      0.00000
    130      20.7980      0.00000
    131      20.8355      0.00000
    132      20.8913      0.00000
    133      21.0280      0.00000
    134      21.4583      0.00000
    135      21.7178      0.00000
    136      21.8305      0.00000
    137      22.0483      0.00000
    138      22.1985      0.00000
    139      22.2465      0.00000
    140      22.3587      0.00000
    141      22.7091      0.00000
    142      22.9143      0.00000
    143      23.0701      0.00000
    144      23.3310      0.00000
    145      23.4302      0.00000
    146      23.4781      0.00000
    147      23.6777      0.00000
    148      23.8706      0.00000
    149      24.2278      0.00000
    150      24.4150      0.00000
    151      24.6491      0.00000
    152      24.7693      0.00000
    153      24.8684      0.00000
    154      25.2648      0.00000
    155      25.4956      0.00000
    156      25.5661      0.00000
    157      25.8383      0.00000
    158      25.8645      0.00000
    159      25.9760      0.00000
    160      26.4208      0.00000
    161      26.4698      0.00000
    162      26.6492      0.00000
    163      26.9960      0.00000
    164      27.1698      0.00000
    165      27.3522      0.00000
    166      27.6847      0.00000
    167      27.9145      0.00000
    168      28.0739      0.00000
    169      28.1267      0.00000
    170      28.2731      0.00000
    171      28.3821      0.00000
    172      28.5180      0.00000
    173      28.6168      0.00000
    174      29.2375      0.00000
    175      29.3294      0.00000
    176      29.4731      0.00000
    177      29.5445      0.00000
    178      29.7632      0.00000
    179      30.0090      0.00000
    180      30.2393      0.00000
    181      30.3945      0.00000
    182      30.5662      0.00000
    183      30.7965      0.00000
    184      31.0243      0.00000
    185      31.2628      0.00000
    186      31.3263      0.00000
    187      31.5431      0.00000
    188      31.6758      0.00000
    189      31.9296      0.00000
    190      32.1334      0.00000
    191      32.1652      0.00000
    192      32.5083      0.00000
    193      32.6171      0.00000
    194      32.8134      0.00000
    195      32.9901      0.00000
    196      33.1321      0.00000
    197      33.2674      0.00000
    198      33.4500      0.00000
    199      33.5076      0.00000
    200      33.6414      0.00000
    201      33.7900      0.00000
    202      34.0770      0.00000
    203      34.2558      0.00000
    204      34.3420      0.00000
    205      34.3649      0.00000
    206      34.5116      0.00000
    207      34.5966      0.00000
    208      34.6114      0.00000
    209      34.7224      0.00000
    210      34.8430      0.00000
    211      35.0509      0.00000
    212      35.1861      0.00000
    213      35.2927      0.00000
    214      35.5813      0.00000
    215      35.6980      0.00000
    216      35.8603      0.00000
    217      36.0361      0.00000
    218      36.2148      0.00000
    219      36.4242      0.00000
    220      36.5435      0.00000
    221      36.6665      0.00000
    222      36.8564      0.00000
    223      36.9071      0.00000
    224      37.0334      0.00000
    225      37.1940      0.00000
    226      37.3163      0.00000
    227      37.5353      0.00000
    228      37.6549      0.00000
    229      37.7901      0.00000
    230      37.9296      0.00000
    231      38.0713      0.00000
    232      38.2170      0.00000
    233      38.3436      0.00000
    234      38.4553      0.00000
    235      38.5476      0.00000
    236      38.6143      0.00000
    237      38.8126      0.00000
    238      38.9832      0.00000
    239      39.0682      0.00000
    240      39.3511      0.00000
    241      39.4999      0.00000
    242      39.5066      0.00000
    243      39.5836      0.00000
    244      39.7489      0.00000
    245      39.8291      0.00000
    246      40.0080      0.00000
    247      40.1327      0.00000
    248      40.2982      0.00000
    249      40.4802      0.00000
    250      40.7054      0.00000
    251      40.8268      0.00000
    252      40.9022      0.00000
    253      40.9655      0.00000
    254      41.0824      0.00000
    255      41.3083      0.00000
    256      41.4319      0.00000
    257      41.4850      0.00000
    258      41.5044      0.00000
    259      41.5623      0.00000
    260      41.5753      0.00000
    261      41.6167      0.00000
    262      41.6460      0.00000
    263      41.6619      0.00000
    264      41.6893      0.00000
    265      41.7114      0.00000
    266      41.7370      0.00000
    267      41.7801      0.00000
    268      41.7959      0.00000
    269      41.8140      0.00000
    270      41.8580      0.00000
    271      41.8847      0.00000
    272      41.9125      0.00000
    273      41.9309      0.00000
    274      41.9531      0.00000
    275      41.9795      0.00000
    276      41.9877      0.00000
    277      42.0824      0.00000
    278      42.1023      0.00000
    279      42.1125      0.00000
    280      42.2126      0.00000
    281      42.2463      0.00000
    282      42.2616      0.00000
    283      42.2781      0.00000
    284      42.3486      0.00000
    285      42.4204      0.00000
    286      42.4513      0.00000
    287      42.5683      0.00000
    288      42.6277      0.00000
    289      42.7043      0.00000
    290      42.7313      0.00000
    291      43.0029      0.00000
    292      43.1039      0.00000
    293      43.1949      0.00000
    294      43.2186      0.00000
    295      43.3980      0.00000
    296      43.6420      0.00000
    297      43.7763      0.00000
    298      43.8995      0.00000
    299      44.1328      0.00000
    300      44.3334      0.00000
    301      44.5416      0.00000
    302      44.5913      0.00000
    303      44.7164      0.00000
    304      44.7594      0.00000
    305      44.8973      0.00000
    306      45.0817      0.00000
    307      45.2740      0.00000
    308      45.5764      0.00000
    309      45.6076      0.00000
    310      45.8461      0.00000
    311      45.9679      0.00000
    312      46.0334      0.00000
    313      46.2028      0.00000
    314      46.3518      0.00000
    315      46.6203      0.00000
    316      46.6988      0.00000
    317      46.8788      0.00000
    318      46.9721      0.00000
    319      47.0769      0.00000
    320      47.2595      0.00000
    321      47.3358      0.00000
    322      47.3712      0.00000
    323      47.4407      0.00000
    324      47.5144      0.00000
    325      47.5309      0.00000
    326      47.6363      0.00000
    327      47.6549      0.00000
    328      47.7223      0.00000
    329      47.7539      0.00000
    330      47.7841      0.00000
    331      47.8121      0.00000
    332      47.8501      0.00000
    333      47.9199      0.00000
    334      48.0175      0.00000
    335      48.0463      0.00000
    336      48.2167      0.00000
    337      48.2930      0.00000
    338      48.3985      0.00000
    339      48.5355      0.00000
    340      48.9469      0.00000
    341      49.0179      0.00000
    342      49.1425      0.00000
    343      49.3286      0.00000
    344      49.3703      0.00000
    345      49.5403      0.00000
    346      49.7814      0.00000
    347      49.8383      0.00000
    348      49.9329      0.00000
    349      50.0005      0.00000
    350      50.2735      0.00000
    351      50.2775      0.00000
    352      50.5157      0.00000
    353      50.6677      0.00000
    354      50.8473      0.00000
    355      51.0542      0.00000
    356      51.1366      0.00000
    357      51.3662      0.00000
    358      51.6056      0.00000
    359      51.7654      0.00000
    360      51.9642      0.00000
    361      52.0449      0.00000
    362      52.1735      0.00000
    363      52.1974      0.00000
    364      52.3214      0.00000
    365      52.3918      0.00000
    366      52.7629      0.00000
    367      52.8751      0.00000
    368      53.0418      0.00000
    369      53.0997      0.00000
    370      53.2380      0.00000
    371      53.4633      0.00000
    372      53.5810      0.00000
    373      53.6112      0.00000
    374      53.8054      0.00000
    375      53.8670      0.00000
    376      53.9867      0.00000
    377      54.1587      0.00000
    378      54.3270      0.00000
    379      54.4419      0.00000
    380      54.6305      0.00000
    381      54.7837      0.00000
    382      54.8168      0.00000
    383      55.1752      0.00000
    384      55.2569      0.00000
    385      55.3540      0.00000
    386      55.4109      0.00000
    387      55.5432      0.00000
    388      55.6470      0.00000
    389      55.7140      0.00000
    390      55.9894      0.00000
    391      56.3266      0.00000
    392      56.4922      0.00000
    393      56.5842      0.00000
    394      56.6512      0.00000
    395      56.6983      0.00000
    396      56.7952      0.00000
    397      56.8564      0.00000
    398      57.1229      0.00000
    399      57.2040      0.00000
    400      57.2442      0.00000
    401      57.5570      0.00000
    402      57.6038      0.00000
    403      57.7103      0.00000
    404      57.8847      0.00000
    405      57.9205      0.00000
    406      58.1726      0.00000
    407      58.2809      0.00000
    408      58.4445      0.00000
    409      58.4806      0.00000
    410      58.5594      0.00000
    411      58.8232      0.00000
    412      58.9632      0.00000
    413      58.9832      0.00000
    414      59.1736      0.00000
    415      59.3016      0.00000
    416      59.5024      0.00000
    417      59.5977      0.00000
    418      59.7014      0.00000
    419      59.8486      0.00000
    420      59.9654      0.00000
    421      60.1411      0.00000
    422      60.3268      0.00000
    423      60.3838      0.00000
    424      60.4702      0.00000
    425      60.5550      0.00000
    426      60.6348      0.00000
    427      60.9869      0.00000
    428      61.0918      0.00000
    429      61.2617      0.00000
    430      61.3886      0.00000
    431      61.5019      0.00000
    432      61.5282      0.00000
    433      61.6444      0.00000
    434      61.6785      0.00000
    435      62.0029      0.00000
    436      62.2288      0.00000
    437      62.3417      0.00000
    438      62.4133      0.00000
    439      62.6473      0.00000
    440      62.7398      0.00000
    441      62.7750      0.00000
    442      63.0568      0.00000
    443      63.1143      0.00000
    444      63.1947      0.00000
    445      63.4069      0.00000
    446      63.5418      0.00000
    447      63.6451      0.00000
    448      63.7328      0.00000
    449      63.9583      0.00000
    450      64.0206      0.00000
    451      64.1155      0.00000
    452      64.2025      0.00000
    453      64.3036      0.00000
    454      64.5191      0.00000
    455      64.5913      0.00000
    456      64.6517      0.00000
    457      64.7758      0.00000
    458      64.9324      0.00000
    459      64.9904      0.00000
    460      65.0514      0.00000
    461      65.1041      0.00000
    462      65.3786      0.00000
    463      65.5812      0.00000
    464      65.6165      0.00000
    465      65.8212      0.00000
    466      65.9666      0.00000
    467      66.1958      0.00000
    468      66.2147      0.00000
    469      66.3718      0.00000
    470      66.5829      0.00000
    471      66.6637      0.00000
    472      66.7692      0.00000
    473      66.9618      0.00000
    474      66.9760      0.00000
    475      67.3718      0.00000
    476      67.5539      0.00000
    477      67.8551      0.00000
    478      67.9516      0.00000
    479      68.2345      0.00000
    480      68.4912      0.00000
    481      68.6638      0.00000
    482      68.9548      0.00000
    483      69.1137      0.00000
    484      69.2155      0.00000
    485      69.3261      0.00000
    486      69.3831      0.00000
    487      69.9492      0.00000
    488      69.9588      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.178   0.012  -0.013  -0.015   0.002  -7.404   0.012  -0.012
  0.012  -7.188  -0.003   0.000   0.005   0.012  -7.414  -0.003
 -0.013  -0.003  -7.204   0.005   0.003  -0.012  -0.003  -7.430
 -0.015   0.000   0.005  -7.189   0.005  -0.015   0.000   0.005
  0.002   0.005   0.003   0.005  -7.174   0.002   0.005   0.003
 -7.404   0.012  -0.012  -0.015   0.002  -7.620   0.012  -0.012
  0.012  -7.414  -0.003   0.000   0.005   0.012  -7.630  -0.003
 -0.012  -0.003  -7.430   0.005   0.003  -0.012  -0.003  -7.646
 -0.015   0.000   0.005  -7.415   0.005  -0.015   0.000   0.005
  0.002   0.005   0.003   0.005  -7.400   0.002   0.005   0.003
 -0.007   0.008   0.006  -0.007   0.002  -0.007   0.008   0.006
 -0.015   0.016   0.012  -0.014   0.003  -0.015   0.016   0.012
  0.017   0.024  -0.027  -0.000  -0.041   0.018   0.025  -0.027
 -0.000   0.027   0.023   0.006  -0.005  -0.000   0.027   0.023
  0.032  -0.000  -0.014   0.015   0.013   0.032  -0.000  -0.014
  0.023   0.032  -0.034  -0.000  -0.052   0.023   0.032  -0.034
 -0.000   0.034   0.030   0.009  -0.006  -0.000   0.034   0.030
  0.041  -0.000  -0.018   0.020   0.017   0.041  -0.000  -0.018
 total augmentation occupancy for first ion, spin component:           1
  2.274  -0.149  -0.308   0.224  -0.077  -3.322   0.165   0.395  -0.237   0.082  -0.254   0.021  -0.031  -0.000  -0.056   0.001
 -0.149   2.285   0.015   0.347  -0.265   0.172  -3.372  -0.028  -0.362   0.310  -0.124  -0.000  -0.051  -0.036  -0.017  -0.000
 -0.308   0.015   2.236  -0.094  -0.022   0.387  -0.028  -3.286   0.098   0.073   0.084  -0.016  -0.023   0.010  -0.046   0.008
  0.224   0.347  -0.094   2.227  -0.186  -0.248  -0.365   0.093  -3.351   0.229   0.086   0.011   0.022  -0.096  -0.031  -0.001
 -0.077  -0.265  -0.022  -0.186   2.607   0.083   0.313   0.071   0.237  -3.578  -0.067  -0.004   0.002  -0.016   0.009   0.005
 -3.322   0.172   0.387  -0.248   0.083   5.246  -0.113  -0.612   0.175  -0.063   0.429  -0.027   0.055  -0.031   0.037   0.004
  0.165  -3.372  -0.028  -0.365   0.313  -0.113   5.401   0.092   0.328  -0.462   0.181   0.012   0.048   0.049  -0.030   0.009
  0.395  -0.028  -3.286   0.093   0.071  -0.612   0.092   5.203  -0.139  -0.092  -0.026   0.023   0.004   0.005   0.037  -0.014
 -0.237  -0.362   0.098  -3.351   0.237   0.175   0.328  -0.139   5.435  -0.375  -0.120  -0.022  -0.033   0.104   0.017   0.003
  0.082   0.310   0.073   0.229  -3.578  -0.063  -0.462  -0.092  -0.375   5.582   0.086   0.002   0.003   0.041   0.001  -0.019
 -0.254  -0.124   0.084   0.086  -0.067   0.429   0.181  -0.026  -0.120   0.086   2.130  -0.092  -0.078   0.006  -0.003   0.014
  0.021  -0.000  -0.016   0.011  -0.004  -0.027   0.012   0.023  -0.022   0.002  -0.092   0.006  -0.002  -0.001  -0.001   0.000
 -0.031  -0.051  -0.023   0.022   0.002   0.055   0.048   0.004  -0.033   0.003  -0.078  -0.002   0.274  -0.015  -0.009  -0.031
 -0.000  -0.036   0.010  -0.096  -0.016  -0.031   0.049   0.005   0.104   0.041   0.006  -0.001  -0.015   0.275   0.026   0.002
 -0.056  -0.017  -0.046  -0.031   0.009   0.037  -0.030   0.037   0.017   0.001  -0.003  -0.001  -0.009   0.026   0.293   0.001
  0.001  -0.000   0.008  -0.001   0.005   0.004   0.009  -0.014   0.003  -0.019   0.014   0.000  -0.031   0.002   0.001   0.004
  0.002  -0.000  -0.009   0.012   0.001   0.001   0.005   0.014  -0.014  -0.007   0.004   0.000   0.002  -0.030  -0.004  -0.000
 -0.001   0.003   0.009   0.001  -0.005   0.010   0.001  -0.014   0.002   0.007   0.004  -0.000   0.001  -0.004  -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
 -----------------------------------------------------------------------------------------------
   0.404E+02 0.948E+02 0.402E+02   -.409E+02 -.968E+02 -.415E+02   0.819E+00 0.203E+01 0.129E+00   0.285E-02 0.491E-02 0.423E-03
   0.153E+02 -.916E+02 0.641E+02   -.152E+02 0.918E+02 -.635E+02   0.257E+00 0.739E-01 -.854E+00   -.136E-02 -.448E-02 -.760E-04
   0.232E+02 -.983E+02 -.467E+02   -.223E+02 0.977E+02 0.478E+02   -.122E+00 0.322E+00 0.353E+00   -.248E-02 -.430E-02 0.511E-03
   -.644E+02 -.991E+02 -.561E+02   0.678E+02 0.102E+03 0.559E+02   -.180E+01 -.197E+01 0.103E+01   -.797E-03 -.172E-02 -.933E-04
   0.235E+02 -.605E+02 0.413E+02   -.225E+02 0.600E+02 -.404E+02   -.116E+01 0.229E+00 -.153E+01   0.129E-01 -.212E-02 0.547E-02
   0.565E+02 -.266E+02 -.406E+02   -.609E+02 0.266E+02 0.415E+02   0.179E+01 0.104E+01 -.137E+01   0.757E-02 -.793E-03 -.609E-02
   -.363E+02 0.155E+03 -.584E+02   0.347E+02 -.154E+03 0.562E+02   0.901E+00 -.318E+00 0.213E+01   0.577E-02 0.784E-02 0.505E-02
   -.728E+01 -.425E+02 0.329E+02   0.601E+01 0.402E+02 -.344E+02   0.349E+00 0.171E+01 0.125E+01   -.123E-01 -.844E-02 0.246E-02
   0.126E+02 0.694E+02 -.305E+02   -.128E+02 -.695E+02 0.314E+02   0.133E+01 0.273E+00 -.123E+01   -.227E-02 0.329E-02 0.191E-02
   0.603E+01 0.513E+01 -.537E+01   -.589E+01 -.466E+01 0.360E+01   -.499E-02 -.820E-01 0.590E+00   0.401E-02 0.141E-02 -.273E-02
   -.575E+01 -.758E+02 0.274E+02   0.655E+01 0.752E+02 -.259E+02   -.185E+01 0.162E+01 0.314E+00   -.661E-04 -.316E-02 -.186E-02
   -.330E+02 0.292E+02 -.376E+02   0.328E+02 -.300E+02 0.373E+02   -.506E+00 -.689E+00 -.347E+00   -.384E-02 0.743E-03 -.339E-03
   -.211E+02 0.536E+02 0.237E+02   0.213E+02 -.531E+02 -.237E+02   0.316E+00 -.104E+01 0.419E+00   -.635E-02 0.354E-02 0.475E-03
   0.847E+01 0.344E+02 0.215E+02   -.860E+01 -.343E+02 -.216E+02   0.116E+01 -.993E+00 0.882E+00   -.556E-02 0.547E-03 -.188E-02
   0.204E+00 -.285E+02 -.502E+01   -.568E+00 0.287E+02 0.516E+01   0.761E+00 0.273E-01 -.294E+00   0.550E-02 -.348E-02 0.299E-02
   -.202E+02 0.795E+02 0.273E+02   0.205E+02 -.793E+02 -.280E+02   -.403E+00 0.113E+00 0.418E+00   0.325E-02 0.364E-02 -.197E-02
 -----------------------------------------------------------------------------------------------
   -.185E+01 -.234E+01 -.188E+01   -.107E-13 -.142E-13 0.000E+00   0.184E+01 0.234E+01 0.189E+01   0.683E-02 -.258E-02 0.424E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23427      4.29542      5.99131         0.356738      0.056734     -1.158348
      5.37307      1.71336      5.59663         0.376098      0.284166     -0.273336
      4.99639      1.32348      2.19811         0.777402     -0.272054      1.511863
      2.36810      0.38533      2.55958         1.613300      0.637789      0.905161
      0.43014      0.08935      0.36770        -0.243483     -0.334410     -0.576492
      0.25675      6.28504      3.60990        -2.592581      0.954982     -0.411855
      1.92641      4.59756      1.62731        -0.657566      0.384857     -0.067021
      3.75394      0.11191      0.30860        -0.940278     -0.648206     -0.213306
      5.11522      4.56115      1.84324         1.149777      0.134368     -0.326517
      6.41225      3.02461      3.64241         0.142219      0.386546     -1.187878
      2.32072      1.39451      4.92027        -1.049247      0.943269      1.814293
      3.25615      3.05256      3.12061        -0.724359     -1.460091     -0.697576
      3.66655      3.49774      6.18749         0.509147     -0.533626      0.414145
      4.26238      5.67509      4.18926         1.025327     -0.915791      0.774024
      1.12860      2.35731      1.01332         0.403146      0.151841     -0.152855
      2.02720      4.79353      4.90502        -0.148978      0.233816     -0.346084
 -----------------------------------------------------------------------------------
    total drift:                               -0.003338      0.004190      0.008217


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.79386839 eV

  energy  without entropy=     -176.79786557  energy(sigma->0) =     -176.79520079
 
 d Force = 0.5538011E-01[ 0.465E-01, 0.643E-01]  d Energy = 0.5545133E-01-0.712E-04
 d Force = 0.2230931E+01[ 0.216E+01, 0.231E+01]  d Ewald  = 0.2230853E+01 0.790E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9825

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.793868  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.242739 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.967
     LOOP+:  cpu time    3.34: real time    3.36


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.42: 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    1.45: real time    1.46

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4744090E-01  (-0.1147448E-03)
 number of electron     112.0000067 magnetization 
 augmentation part       25.2295474 magnetization 

 Broyden mixing:
  rms(total) = 0.23917E-02    rms(broyden)= 0.23871E-02
  rms(prec ) = 0.30700E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.78528223
  -Hartree energ DENC   =     -1007.47822967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81482756
  PAW double counting   =     15399.85829709   -14547.60434850
  entropy T*S    EENTRO =         0.00403250
  eigenvalues    EBANDS =      -258.35208825
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.84131617 eV

  energy without entropy =     -176.84534867  energy(sigma->0) =     -176.84266034


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    0.40: real time    0.40
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.72: real time    0.73

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3421381E-03  (-0.3844412E-03)
 number of electron     112.0000067 magnetization 
 augmentation part       25.2298485 magnetization 

 Broyden mixing:
  rms(total) = 0.20337E-02    rms(broyden)= 0.20310E-02
  rms(prec ) = 0.34175E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6981
  0.6981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.78528223
  -Hartree energ DENC   =     -1007.49685569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81411090
  PAW double counting   =     15399.37022790   -14547.11529151
  entropy T*S    EENTRO =         0.00403237
  eigenvalues    EBANDS =      -258.33550871
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.84165831 eV

  energy without entropy =     -176.84569068  energy(sigma->0) =     -176.84300243


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.62: real time    0.63

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.8460774E-05  (-0.8697385E-05)
 number of electron     112.0000067 magnetization 
 augmentation part       25.2298485 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.78528223
  -Hartree energ DENC   =     -1007.48607794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81464363
  PAW double counting   =     15399.14500563   -14546.89050672
  entropy T*S    EENTRO =         0.00403256
  eigenvalues    EBANDS =      -258.34530798
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.84164985 eV

  energy without entropy =     -176.84568240  energy(sigma->0) =     -176.84299403


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




 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 -36.3567       2 -36.5565       3 -36.5765       4 -36.2755       5 -33.8598
       6 -33.8981       7 -33.6352       8 -34.0943       9 -34.7485      10 -35.1792
      11 -34.7946      12 -34.2911      13 -38.9255      14 -38.8209      15 -38.7127
      16 -38.9346
 
 
 
 E-fermi :   6.3675     XC(G=0): -12.6588     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6424      2.00000
      2     -24.5019      2.00000
      3     -24.4632      2.00000
      4     -24.4344      2.00000
      5     -24.4210      2.00000
      6     -24.3836      2.00000
      7     -24.2541      2.00000
      8     -24.2067      2.00000
      9     -24.1631      2.00000
     10     -24.1195      2.00000
     11     -24.0012      2.00000
     12     -23.7726      2.00000
     13      -1.3945      2.00000
     14       1.2397      2.00000
     15       1.4664      2.00000
     16       1.6289      2.00000
     17       1.7315      2.00000
     18       1.8301      2.00000
     19       1.9393      2.00000
     20       2.2203      2.00000
     21       2.2574      2.00000
     22       2.3293      2.00000
     23       2.4461      2.00000
     24       2.6312      2.00000
     25       2.7823      2.00000
     26       2.8692      2.00000
     27       2.9257      2.00000
     28       2.9949      2.00000
     29       3.1717      2.00000
     30       3.2501      2.00000
     31       3.4221      2.00000
     32       3.5426      2.00000
     33       3.6176      2.00000
     34       3.7524      2.00000
     35       3.7939      2.00000
     36       3.8681      2.00000
     37       4.0011      2.00000
     38       4.1118      2.00000
     39       4.2682      2.00000
     40       4.2810      2.00000
     41       4.4903      2.00000
     42       4.5249      2.00000
     43       4.6581      2.00000
     44       4.7221      2.00000
     45       4.9647      2.00000
     46       5.0472      2.00000
     47       5.1698      2.00000
     48       5.3142      2.00000
     49       5.3791      2.00000
     50       5.5423      2.00000
     51       5.5968      2.00000
     52       5.6213      2.00000
     53       5.7842      2.00000
     54       5.9254      2.00000
     55       6.1629      2.00022
     56       6.3095      1.99978
     57       6.8519     -0.00000
     58       7.1583     -0.00000
     59       7.2281     -0.00000
     60       7.2893     -0.00000
     61       7.3306     -0.00000
     62       7.5594     -0.00000
     63       7.6783     -0.00000
     64       7.8063     -0.00000
     65       7.9076     -0.00000
     66       7.9805     -0.00000
     67       8.0618     -0.00000
     68       8.1736     -0.00000
     69       8.3337      0.00000
     70       8.3982      0.00000
     71       8.5320      0.00000
     72       8.6906      0.00000
     73       8.8200      0.00000
     74       8.8433      0.00000
     75       9.1252      0.00000
     76       9.2517      0.00000
     77       9.3322      0.00000
     78       9.4212      0.00000
     79       9.6347      0.00000
     80       9.7148      0.00000
     81       9.7773      0.00000
     82       9.7873      0.00000
     83       9.9676      0.00000
     84      10.0350      0.00000
     85      10.3156      0.00000
     86      10.3373      0.00000
     87      10.4126      0.00000
     88      10.6081      0.00000
     89      10.6403      0.00000
     90      10.7014      0.00000
     91      10.8840      0.00000
     92      10.9490      0.00000
     93      11.0503      0.00000
     94      11.2075      0.00000
     95      11.2229      0.00000
     96      11.3573      0.00000
     97      11.4048      0.00000
     98      11.6979      0.00000
     99      11.7704      0.00000
    100      11.8928      0.00000
    101      12.0130      0.00000
    102      12.3749      0.00000
    103      12.6961      0.00000
    104      12.7850      0.00000
    105      13.2153      0.00000
    106      14.7021      0.00000
    107      15.1618      0.00000
    108      15.6833      0.00000
    109      16.2630      0.00000
    110      16.3000      0.00000
    111      16.6427      0.00000
    112      16.9382      0.00000
    113      17.4155      0.00000
    114      17.5327      0.00000
    115      17.7589      0.00000
    116      17.9166      0.00000
    117      18.0427      0.00000
    118      18.4211      0.00000
    119      18.8701      0.00000
    120      19.0904      0.00000
    121      19.2489      0.00000
    122      19.4633      0.00000
    123      19.5233      0.00000
    124      19.7932      0.00000
    125      19.8526      0.00000
    126      20.2366      0.00000
    127      20.2895      0.00000
    128      20.4738      0.00000
    129      20.6659      0.00000
    130      20.7943      0.00000
    131      20.8387      0.00000
    132      20.8940      0.00000
    133      21.0259      0.00000
    134      21.4608      0.00000
    135      21.7116      0.00000
    136      21.8509      0.00000
    137      22.0372      0.00000
    138      22.2085      0.00000
    139      22.2491      0.00000
    140      22.3635      0.00000
    141      22.7158      0.00000
    142      22.9032      0.00000
    143      23.0686      0.00000
    144      23.3322      0.00000
    145      23.4391      0.00000
    146      23.4778      0.00000
    147      23.6843      0.00000
    148      23.8634      0.00000
    149      24.2227      0.00000
    150      24.3893      0.00000
    151      24.6529      0.00000
    152      24.7952      0.00000
    153      24.8581      0.00000
    154      25.2704      0.00000
    155      25.4975      0.00000
    156      25.5682      0.00000
    157      25.8295      0.00000
    158      25.8672      0.00000
    159      25.9600      0.00000
    160      26.4140      0.00000
    161      26.4461      0.00000
    162      26.6542      0.00000
    163      26.9951      0.00000
    164      27.1685      0.00000
    165      27.3402      0.00000
    166      27.6635      0.00000
    167      27.8977      0.00000
    168      28.0769      0.00000
    169      28.1492      0.00000
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    442      63.0463      0.00000
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    444      63.1995      0.00000
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    448      63.7257      0.00000
    449      63.9675      0.00000
    450      64.0339      0.00000
    451      64.1258      0.00000
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    453      64.3101      0.00000
    454      64.5261      0.00000
    455      64.5897      0.00000
    456      64.6614      0.00000
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    459      64.9941      0.00000
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    477      67.8630      0.00000
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    479      68.2316      0.00000
    480      68.4884      0.00000
    481      68.6680      0.00000
    482      68.9739      0.00000
    483      69.1049      0.00000
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    485      69.3011      0.00000
    486      69.3916      0.00000
    487      69.9365      0.00000
    488      70.0176      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.176   0.012  -0.012  -0.015   0.002  -7.403   0.012  -0.012
  0.012  -7.187  -0.003   0.000   0.005   0.012  -7.413  -0.003
 -0.012  -0.003  -7.203   0.005   0.003  -0.012  -0.003  -7.429
 -0.015   0.000   0.005  -7.188   0.005  -0.015   0.000   0.005
  0.002   0.005   0.003   0.005  -7.173   0.002   0.005   0.003
 -7.403   0.012  -0.012  -0.015   0.002  -7.619   0.012  -0.012
  0.012  -7.413  -0.003   0.000   0.005   0.012  -7.629  -0.003
 -0.012  -0.003  -7.429   0.005   0.003  -0.012  -0.003  -7.645
 -0.015   0.000   0.005  -7.414   0.005  -0.015  -0.000   0.005
  0.002   0.005   0.003   0.005  -7.399   0.002   0.004   0.003
 -0.007   0.008   0.006  -0.007   0.001  -0.006   0.008   0.006
 -0.015   0.016   0.012  -0.013   0.003  -0.014   0.016   0.012
  0.018   0.022  -0.027  -0.000  -0.041   0.018   0.023  -0.027
 -0.000   0.026   0.021   0.007  -0.005  -0.000   0.026   0.021
  0.032  -0.000  -0.014   0.013   0.013   0.032  -0.000  -0.014
  0.023   0.029  -0.033   0.000  -0.051   0.023   0.030  -0.034
  0.000   0.033   0.027   0.010  -0.006   0.000   0.033   0.027
  0.040   0.000  -0.018   0.017   0.018   0.040   0.000  -0.018
 total augmentation occupancy for first ion, spin component:           1
  2.278  -0.148  -0.308   0.229  -0.082  -3.328   0.164   0.396  -0.243   0.085  -0.253   0.021  -0.030   0.002  -0.056   0.000
 -0.148   2.274   0.011   0.349  -0.263   0.171  -3.356  -0.023  -0.361   0.307  -0.124  -0.001  -0.047  -0.037  -0.018  -0.000
 -0.308   0.011   2.231  -0.102  -0.023   0.388  -0.023  -3.282   0.108   0.073   0.086  -0.016  -0.024   0.012  -0.044   0.008
  0.229   0.349  -0.102   2.234  -0.184  -0.255  -0.364   0.103  -3.356   0.226   0.091   0.011   0.021  -0.094  -0.029  -0.001
 -0.082  -0.263  -0.023  -0.184   2.603   0.088   0.309   0.071   0.234  -3.574  -0.070  -0.003   0.002  -0.015   0.011   0.005
 -3.328   0.171   0.388  -0.255   0.088   5.256  -0.113  -0.614   0.181  -0.067   0.427  -0.026   0.054  -0.031   0.036   0.004
  0.164  -3.356  -0.023  -0.364   0.309  -0.113   5.380   0.089   0.324  -0.458   0.181   0.013   0.045   0.049  -0.029   0.009
  0.396  -0.023  -3.282   0.103   0.071  -0.614   0.089   5.199  -0.149  -0.093  -0.029   0.023   0.005   0.001   0.036  -0.014
 -0.243  -0.361   0.108  -3.356   0.234   0.181   0.324  -0.149   5.440  -0.373  -0.123  -0.022  -0.032   0.100   0.014   0.003
  0.085   0.307   0.073   0.226  -3.574  -0.067  -0.458  -0.093  -0.373   5.580   0.089   0.001   0.002   0.041   0.001  -0.019
 -0.253  -0.124   0.086   0.091  -0.070   0.427   0.181  -0.029  -0.123   0.089   2.128  -0.092  -0.079   0.004  -0.005   0.014
  0.021  -0.001  -0.016   0.011  -0.003  -0.026   0.013   0.023  -0.022   0.001  -0.092   0.006  -0.002  -0.001  -0.001   0.000
 -0.030  -0.047  -0.024   0.021   0.002   0.054   0.045   0.005  -0.032   0.002  -0.079  -0.002   0.275  -0.014  -0.010  -0.031
  0.002  -0.037   0.012  -0.094  -0.015  -0.031   0.049   0.001   0.100   0.041   0.004  -0.001  -0.014   0.275   0.025   0.001
 -0.056  -0.018  -0.044  -0.029   0.011   0.036  -0.029   0.036   0.014   0.001  -0.005  -0.001  -0.010   0.025   0.293   0.001
  0.000  -0.000   0.008  -0.001   0.005   0.004   0.009  -0.014   0.003  -0.019   0.014   0.000  -0.031   0.001   0.001   0.004
  0.001   0.000  -0.009   0.012   0.001   0.001   0.005   0.013  -0.013  -0.007   0.003   0.000   0.002  -0.030  -0.004  -0.000
 -0.001   0.003   0.009   0.002  -0.006   0.010   0.001  -0.014   0.001   0.007   0.004  -0.000   0.002  -0.004  -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
 -----------------------------------------------------------------------------------------------
   0.397E+02 0.946E+02 0.391E+02   -.402E+02 -.965E+02 -.403E+02   0.907E+00 0.206E+01 0.120E+00   -.115E-02 -.195E-02 0.159E-02
   0.145E+02 -.915E+02 0.643E+02   -.143E+02 0.918E+02 -.638E+02   0.262E+00 0.131E-01 -.863E+00   0.104E-02 0.149E-02 0.405E-03
   0.223E+02 -.989E+02 -.461E+02   -.214E+02 0.983E+02 0.472E+02   -.955E-01 0.379E+00 0.298E+00   0.301E-02 0.168E-02 -.121E-02
   -.639E+02 -.980E+02 -.535E+02   0.673E+02 0.100E+03 0.531E+02   -.188E+01 -.198E+01 0.981E+00   0.525E-04 -.989E-05 -.252E-02
   0.220E+02 -.598E+02 0.409E+02   -.211E+02 0.590E+02 -.399E+02   -.112E+01 0.348E+00 -.149E+01   -.649E-02 -.461E-03 -.234E-02
   0.563E+02 -.264E+02 -.415E+02   -.606E+02 0.262E+02 0.426E+02   0.181E+01 0.110E+01 -.133E+01   -.675E-02 0.137E-02 0.298E-03
   -.353E+02 0.154E+03 -.584E+02   0.337E+02 -.154E+03 0.563E+02   0.858E+00 -.326E+00 0.205E+01   -.407E-02 -.519E-02 -.406E-02
   -.538E+01 -.422E+02 0.321E+02   0.397E+01 0.397E+02 -.335E+02   0.397E+00 0.182E+01 0.123E+01   0.714E-02 0.139E-03 -.180E-02
   0.120E+02 0.700E+02 -.298E+02   -.122E+02 -.701E+02 0.307E+02   0.136E+01 0.223E+00 -.131E+01   0.112E-02 -.122E-02 -.173E-02
   0.589E+01 0.567E+01 -.466E+01   -.573E+01 -.521E+01 0.290E+01   -.411E-01 -.159E+00 0.569E+00   -.156E-02 -.757E-03 0.970E-03
   -.584E+01 -.759E+02 0.260E+02   0.663E+01 0.752E+02 -.244E+02   -.177E+01 0.159E+01 0.307E+00   0.272E-03 0.172E-02 0.170E-02
   -.325E+02 0.275E+02 -.372E+02   0.323E+02 -.282E+02 0.368E+02   -.467E+00 -.536E+00 -.274E+00   0.198E-02 0.175E-03 -.100E-04
   -.208E+02 0.540E+02 0.234E+02   0.210E+02 -.535E+02 -.234E+02   0.296E+00 -.107E+01 0.482E+00   0.309E-02 -.128E-02 0.283E-03
   0.891E+01 0.349E+02 0.211E+02   -.908E+01 -.348E+02 -.211E+02   0.111E+01 -.992E+00 0.899E+00   0.287E-02 -.159E-03 0.161E-02
   0.102E+00 -.299E+02 -.529E+01   -.426E+00 0.302E+02 0.547E+01   0.714E+00 0.737E-02 -.236E+00   -.358E-02 0.200E-02 -.123E-02
   -.198E+02 0.791E+02 0.279E+02   0.200E+02 -.789E+02 -.287E+02   -.416E+00 0.132E+00 0.354E+00   -.185E-02 -.206E-02 0.184E-02
 -----------------------------------------------------------------------------------------------
   -.192E+01 -.260E+01 -.177E+01   0.391E-13 -.426E-13 -.533E-13   0.192E+01 0.260E+01 0.178E+01   -.486E-02 -.451E-02 -.620E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23449      4.29716      5.98485         0.409779      0.109328     -1.055885
      5.36432      1.71696      5.60051         0.429608      0.218901     -0.355821
      4.99062      1.32171      2.20070         0.828864     -0.248405      1.444193
      2.37145      0.39610      2.57391         1.558122      0.417800      0.596169
      0.42917      0.09277      0.36312        -0.227627     -0.411060     -0.492827
      0.25600      6.28696      3.60018        -2.542680      0.921565     -0.261505
      1.93235      4.60204      1.62760        -0.683559      0.358022     -0.090969
      3.75918      0.10772      0.30589        -1.005537     -0.605355     -0.155994
      5.11618      4.56007      1.84729         1.158030      0.077968     -0.459972
      6.41344      3.02775      3.64396         0.114704      0.306349     -1.191541
      2.31512      1.39350      4.91975        -0.981800      0.922310      1.922269
      3.25321      3.04319      3.12216        -0.712263     -1.183427     -0.679385
      3.66806      3.50087      6.18788         0.480382     -0.534307      0.483537
      4.26581      5.67206      4.18611         0.946775     -0.907291      0.825795
      1.13119      2.35562      1.00688         0.387677      0.290150     -0.057221
      2.02693      4.79299      4.90859        -0.162530      0.269165     -0.461742
 -----------------------------------------------------------------------------------
    total drift:                               -0.002052      0.001713      0.009102


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.84164985 eV

  energy  without entropy=     -176.84568240  energy(sigma->0) =     -176.84299403
 
 d Force = 0.4768642E-01[ 0.388E-01, 0.566E-01]  d Energy = 0.4778145E-01-0.950E-04
 d Force = 0.2201958E+01[ 0.213E+01, 0.227E+01]  d Ewald  = 0.2201903E+01 0.545E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9849

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.841650  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.290520 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.970
     LOOP+:  cpu time    3.53: real time    3.56


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


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

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3944167E-01  (-0.2509331E-04)
 number of electron     112.0000070 magnetization 
 augmentation part       25.2294376 magnetization 

 Broyden mixing:
  rms(total) = 0.28528E-02    rms(broyden)= 0.28503E-02
  rms(prec ) = 0.31469E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6474.94110000
  -Hartree energ DENC   =     -1005.18377130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.83970178
  PAW double counting   =     15386.16100326   -14533.92017105
  entropy T*S    EENTRO =         0.00402330
  eigenvalues    EBANDS =      -258.49251289
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.88109998 eV

  energy without entropy =     -176.88512328  energy(sigma->0) =     -176.88244108


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    0.40: real time    0.40
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.75: real time    0.76

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1914846E-03  (-0.2344017E-03)
 number of electron     112.0000070 magnetization 
 augmentation part       25.2292280 magnetization 

 Broyden mixing:
  rms(total) = 0.17962E-02    rms(broyden)= 0.17946E-02
  rms(prec ) = 0.21358E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4347
  1.4347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6474.94110000
  -Hartree energ DENC   =     -1005.18961188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.83961632
  PAW double counting   =     15386.64251264   -14534.40126976
  entropy T*S    EENTRO =         0.00402337
  eigenvalues    EBANDS =      -258.48735998
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.88129146 eV

  energy without entropy =     -176.88531483  energy(sigma->0) =     -176.88263259


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




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

 eigenvalue-minimisations  :   789
 total energy-change (2. order) : 0.2071356E-05  (-0.4860532E-05)
 number of electron     112.0000070 magnetization 
 augmentation part       25.2292280 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6474.94110000
  -Hartree energ DENC   =     -1005.18612178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.83981128
  PAW double counting   =     15386.89077506   -14534.64953046
  entropy T*S    EENTRO =         0.00402335
  eigenvalues    EBANDS =      -258.49065474
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.88128939 eV

  energy without entropy =     -176.88531274  energy(sigma->0) =     -176.88263051


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




 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 -36.3535       2 -36.5593       3 -36.5784       4 -36.2710       5 -33.8646
       6 -33.8944       7 -33.6514       8 -34.1005       9 -34.7466      10 -35.1831
      11 -34.7775      12 -34.2937      13 -38.9146      14 -38.8206      15 -38.7197
      16 -38.9365
 
 
 
 E-fermi :   6.3702     XC(G=0): -12.6588     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6471      2.00000
      2     -24.5045      2.00000
      3     -24.4662      2.00000
      4     -24.4377      2.00000
      5     -24.4237      2.00000
      6     -24.3829      2.00000
      7     -24.2577      2.00000
      8     -24.2085      2.00000
      9     -24.1642      2.00000
     10     -24.1208      2.00000
     11     -24.0101      2.00000
     12     -23.7824      2.00000
     13      -1.3942      2.00000
     14       1.2395      2.00000
     15       1.4584      2.00000
     16       1.6348      2.00000
     17       1.7337      2.00000
     18       1.8321      2.00000
     19       1.9380      2.00000
     20       2.2237      2.00000
     21       2.2594      2.00000
     22       2.3332      2.00000
     23       2.4454      2.00000
     24       2.6295      2.00000
     25       2.7764      2.00000
     26       2.8774      2.00000
     27       2.9337      2.00000
     28       2.9993      2.00000
     29       3.1669      2.00000
     30       3.2582      2.00000
     31       3.4180      2.00000
     32       3.5317      2.00000
     33       3.6214      2.00000
     34       3.7529      2.00000
     35       3.7860      2.00000
     36       3.8711      2.00000
     37       3.9862      2.00000
     38       4.1094      2.00000
     39       4.2662      2.00000
     40       4.2857      2.00000
     41       4.4762      2.00000
     42       4.5230      2.00000
     43       4.6579      2.00000
     44       4.7251      2.00000
     45       4.9682      2.00000
     46       5.0463      2.00000
     47       5.1627      2.00000
     48       5.3064      2.00000
     49       5.3806      2.00000
     50       5.5509      2.00000
     51       5.5861      2.00000
     52       5.6116      2.00000
     53       5.7966      2.00000
     54       5.9215      2.00000
     55       6.1616      2.00016
     56       6.3122      1.99984
     57       6.8567     -0.00000
     58       7.1632     -0.00000
     59       7.2326     -0.00000
     60       7.2901     -0.00000
     61       7.3204     -0.00000
     62       7.5706     -0.00000
     63       7.6886     -0.00000
     64       7.7989     -0.00000
     65       7.9204     -0.00000
     66       7.9819     -0.00000
     67       8.0428     -0.00000
     68       8.1715     -0.00000
     69       8.3421      0.00000
     70       8.3887      0.00000
     71       8.5432      0.00000
     72       8.6796      0.00000
     73       8.8211      0.00000
     74       8.8542      0.00000
     75       9.1424      0.00000
     76       9.2448      0.00000
     77       9.3328      0.00000
     78       9.4212      0.00000
     79       9.6296      0.00000
     80       9.7167      0.00000
     81       9.7770      0.00000
     82       9.7892      0.00000
     83       9.9574      0.00000
     84      10.0214      0.00000
     85      10.3067      0.00000
     86      10.3324      0.00000
     87      10.4087      0.00000
     88      10.5914      0.00000
     89      10.6473      0.00000
     90      10.6968      0.00000
     91      10.8832      0.00000
     92      10.9701      0.00000
     93      11.0507      0.00000
     94      11.1986      0.00000
     95      11.2390      0.00000
     96      11.3461      0.00000
     97      11.4071      0.00000
     98      11.6980      0.00000
     99      11.7890      0.00000
    100      11.8976      0.00000
    101      12.0210      0.00000
    102      12.3707      0.00000
    103      12.6861      0.00000
    104      12.7880      0.00000
    105      13.2234      0.00000
    106      14.7149      0.00000
    107      15.1558      0.00000
    108      15.6837      0.00000
    109      16.2685      0.00000
    110      16.3017      0.00000
    111      16.6479      0.00000
    112      16.9324      0.00000
    113      17.3997      0.00000
    114      17.5426      0.00000
    115      17.7423      0.00000
    116      17.9134      0.00000
    117      18.0387      0.00000
    118      18.4089      0.00000
    119      18.8810      0.00000
    120      19.0879      0.00000
    121      19.2579      0.00000
    122      19.4625      0.00000
    123      19.5282      0.00000
    124      19.7881      0.00000
    125      19.8470      0.00000
    126      20.2568      0.00000
    127      20.2909      0.00000
    128      20.4711      0.00000
    129      20.6564      0.00000
    130      20.7905      0.00000
    131      20.8388      0.00000
    132      20.9015      0.00000
    133      21.0232      0.00000
    134      21.4642      0.00000
    135      21.7043      0.00000
    136      21.8743      0.00000
    137      22.0246      0.00000
    138      22.2194      0.00000
    139      22.2488      0.00000
    140      22.3724      0.00000
    141      22.7216      0.00000
    142      22.8909      0.00000
    143      23.0682      0.00000
    144      23.3335      0.00000
    145      23.4340      0.00000
    146      23.4935      0.00000
    147      23.6893      0.00000
    148      23.8544      0.00000
    149      24.2188      0.00000
    150      24.3642      0.00000
    151      24.6564      0.00000
    152      24.8201      0.00000
    153      24.8492      0.00000
    154      25.2759      0.00000
    155      25.4995      0.00000
    156      25.5739      0.00000
    157      25.8146      0.00000
    158      25.8750      0.00000
    159      25.9442      0.00000
    160      26.4063      0.00000
    161      26.4268      0.00000
    162      26.6611      0.00000
    163      26.9923      0.00000
    164      27.1681      0.00000
    165      27.3293      0.00000
    166      27.6414      0.00000
    167      27.8782      0.00000
    168      28.0817      0.00000
    169      28.1740      0.00000
    170      28.2720      0.00000
    171      28.3933      0.00000
    172      28.5279      0.00000
    173      28.6248      0.00000
    174      29.2611      0.00000
    175      29.3229      0.00000
    176      29.4600      0.00000
    177      29.5352      0.00000
    178      29.7464      0.00000
    179      30.0107      0.00000
    180      30.2869      0.00000
    181      30.4234      0.00000
    182      30.6020      0.00000
    183      30.8480      0.00000
    184      31.0622      0.00000
    185      31.2543      0.00000
    186      31.3367      0.00000
    187      31.5215      0.00000
    188      31.6312      0.00000
    189      31.9431      0.00000
    190      32.1190      0.00000
    191      32.2076      0.00000
    192      32.5471      0.00000
    193      32.6120      0.00000
    194      32.8333      0.00000
    195      32.9652      0.00000
    196      33.1179      0.00000
    197      33.2451      0.00000
    198      33.4677      0.00000
    199      33.5283      0.00000
    200      33.6361      0.00000
    201      33.7693      0.00000
    202      34.1216      0.00000
    203      34.2564      0.00000
    204      34.3475      0.00000
    205      34.3584      0.00000
    206      34.5066      0.00000
    207      34.5975      0.00000
    208      34.6219      0.00000
    209      34.7233      0.00000
    210      34.8434      0.00000
    211      35.0385      0.00000
    212      35.1705      0.00000
    213      35.2874      0.00000
    214      35.5936      0.00000
    215      35.6773      0.00000
    216      35.8445      0.00000
    217      36.0267      0.00000
    218      36.1580      0.00000
    219      36.4108      0.00000
    220      36.5241      0.00000
    221      36.6885      0.00000
    222      36.8504      0.00000
    223      36.9288      0.00000
    224      37.0567      0.00000
    225      37.1984      0.00000
    226      37.3213      0.00000
    227      37.5090      0.00000
    228      37.6854      0.00000
    229      37.7603      0.00000
    230      37.9391      0.00000
    231      38.0595      0.00000
    232      38.2230      0.00000
    233      38.3084      0.00000
    234      38.4128      0.00000
    235      38.5293      0.00000
    236      38.6136      0.00000
    237      38.8434      0.00000
    238      38.9565      0.00000
    239      39.0573      0.00000
    240      39.3494      0.00000
    241      39.4825      0.00000
    242      39.5147      0.00000
    243      39.5886      0.00000
    244      39.7396      0.00000
    245      39.8205      0.00000
    246      40.0001      0.00000
    247      40.1763      0.00000
    248      40.3354      0.00000
    249      40.4979      0.00000
    250      40.7272      0.00000
    251      40.8286      0.00000
    252      40.8629      0.00000
    253      40.9335      0.00000
    254      41.1243      0.00000
    255      41.3064      0.00000
    256      41.4343      0.00000
    257      41.4921      0.00000
    258      41.5105      0.00000
    259      41.5676      0.00000
    260      41.5816      0.00000
    261      41.6227      0.00000
    262      41.6472      0.00000
    263      41.6604      0.00000
    264      41.6889      0.00000
    265      41.7076      0.00000
    266      41.7450      0.00000
    267      41.7750      0.00000
    268      41.7943      0.00000
    269      41.8098      0.00000
    270      41.8498      0.00000
    271      41.8864      0.00000
    272      41.9189      0.00000
    273      41.9270      0.00000
    274      41.9553      0.00000
    275      41.9847      0.00000
    276      41.9964      0.00000
    277      42.0801      0.00000
    278      42.1033      0.00000
    279      42.1259      0.00000
    280      42.2129      0.00000
    281      42.2550      0.00000
    282      42.2789      0.00000
    283      42.2915      0.00000
    284      42.3315      0.00000
    285      42.4235      0.00000
    286      42.4637      0.00000
    287      42.5728      0.00000
    288      42.6073      0.00000
    289      42.6972      0.00000
    290      42.7439      0.00000
    291      42.9792      0.00000
    292      43.1235      0.00000
    293      43.1680      0.00000
    294      43.1896      0.00000
    295      43.3659      0.00000
    296      43.6322      0.00000
    297      43.7834      0.00000
    298      43.9089      0.00000
    299      44.1607      0.00000
    300      44.3498      0.00000
    301      44.5703      0.00000
    302      44.5906      0.00000
    303      44.6909      0.00000
    304      44.7559      0.00000
    305      44.8799      0.00000
    306      45.1015      0.00000
    307      45.2699      0.00000
    308      45.5860      0.00000
    309      45.6219      0.00000
    310      45.8775      0.00000
    311      45.9728      0.00000
    312      46.0368      0.00000
    313      46.1417      0.00000
    314      46.3594      0.00000
    315      46.6181      0.00000
    316      46.6868      0.00000
    317      46.8614      0.00000
    318      46.9595      0.00000
    319      47.0978      0.00000
    320      47.2662      0.00000
    321      47.3323      0.00000
    322      47.3485      0.00000
    323      47.4163      0.00000
    324      47.5391      0.00000
    325      47.5491      0.00000
    326      47.6368      0.00000
    327      47.6559      0.00000
    328      47.7220      0.00000
    329      47.7509      0.00000
    330      47.7714      0.00000
    331      47.8109      0.00000
    332      47.8489      0.00000
    333      47.9021      0.00000
    334      48.0454      0.00000
    335      48.0636      0.00000
    336      48.2144      0.00000
    337      48.3352      0.00000
    338      48.3873      0.00000
    339      48.5109      0.00000
    340      48.9454      0.00000
    341      49.0203      0.00000
    342      49.1295      0.00000
    343      49.3270      0.00000
    344      49.3709      0.00000
    345      49.5500      0.00000
    346      49.7712      0.00000
    347      49.8382      0.00000
    348      49.9559      0.00000
    349      50.0245      0.00000
    350      50.2627      0.00000
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    400      57.2606      0.00000
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    415      59.3085      0.00000
    416      59.4914      0.00000
    417      59.5753      0.00000
    418      59.6846      0.00000
    419      59.8223      0.00000
    420      59.9417      0.00000
    421      60.1175      0.00000
    422      60.3011      0.00000
    423      60.3486      0.00000
    424      60.4896      0.00000
    425      60.5357      0.00000
    426      60.6145      0.00000
    427      60.9749      0.00000
    428      61.1203      0.00000
    429      61.2808      0.00000
    430      61.4060      0.00000
    431      61.4970      0.00000
    432      61.5328      0.00000
    433      61.6236      0.00000
    434      61.6985      0.00000
    435      62.0183      0.00000
    436      62.2123      0.00000
    437      62.3228      0.00000
    438      62.4052      0.00000
    439      62.6678      0.00000
    440      62.6967      0.00000
    441      62.7916      0.00000
    442      63.0373      0.00000
    443      63.1046      0.00000
    444      63.2035      0.00000
    445      63.4289      0.00000
    446      63.5456      0.00000
    447      63.6350      0.00000
    448      63.7195      0.00000
    449      63.9713      0.00000
    450      64.0432      0.00000
    451      64.1367      0.00000
    452      64.2152      0.00000
    453      64.3136      0.00000
    454      64.5346      0.00000
    455      64.5877      0.00000
    456      64.6717      0.00000
    457      64.7991      0.00000
    458      64.9484      0.00000
    459      64.9977      0.00000
    460      65.0325      0.00000
    461      65.1210      0.00000
    462      65.4476      0.00000
    463      65.5607      0.00000
    464      65.6204      0.00000
    465      65.8231      0.00000
    466      65.9762      0.00000
    467      66.1987      0.00000
    468      66.2129      0.00000
    469      66.3933      0.00000
    470      66.5789      0.00000
    471      66.6130      0.00000
    472      66.6963      0.00000
    473      66.9617      0.00000
    474      66.9928      0.00000
    475      67.3444      0.00000
    476      67.5427      0.00000
    477      67.8690      0.00000
    478      67.9507      0.00000
    479      68.2228      0.00000
    480      68.4826      0.00000
    481      68.6644      0.00000
    482      68.9695      0.00000
    483      69.1318      0.00000
    484      69.2533      0.00000
    485      69.3035      0.00000
    486      69.3976      0.00000
    487      69.8268      0.00000
    488      69.9467      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.175   0.012  -0.012  -0.015   0.002  -7.402   0.012  -0.012
  0.012  -7.187  -0.003  -0.000   0.005   0.012  -7.413  -0.003
 -0.012  -0.003  -7.202   0.005   0.003  -0.012  -0.003  -7.428
 -0.015  -0.000   0.005  -7.186   0.004  -0.015  -0.000   0.005
  0.002   0.005   0.003   0.004  -7.172   0.002   0.005   0.003
 -7.402   0.012  -0.012  -0.015   0.002  -7.618   0.012  -0.012
  0.012  -7.413  -0.003  -0.000   0.005   0.012  -7.629  -0.003
 -0.012  -0.003  -7.428   0.005   0.003  -0.012  -0.003  -7.644
 -0.015  -0.000   0.005  -7.412   0.004  -0.015  -0.000   0.005
  0.002   0.005   0.003   0.004  -7.398   0.002   0.004   0.003
 -0.006   0.008   0.006  -0.007   0.001  -0.006   0.008   0.006
 -0.014   0.016   0.012  -0.013   0.002  -0.014   0.016   0.011
  0.018   0.021  -0.027  -0.000  -0.040   0.018   0.021  -0.027
 -0.000   0.026   0.018   0.007  -0.005  -0.000   0.026   0.018
  0.032  -0.000  -0.014   0.011   0.014   0.032  -0.000  -0.015
  0.024   0.027  -0.033   0.000  -0.050   0.024   0.027  -0.034
  0.000   0.033   0.024   0.011  -0.006   0.000   0.032   0.024
  0.040   0.000  -0.018   0.014   0.019   0.040   0.000  -0.019
 total augmentation occupancy for first ion, spin component:           1
  2.286  -0.147  -0.308   0.234  -0.087  -3.340   0.163   0.398  -0.250   0.089  -0.252   0.021  -0.030   0.004  -0.055   0.000
 -0.147   2.267   0.006   0.350  -0.262   0.170  -3.344  -0.019  -0.359   0.303  -0.124  -0.001  -0.043  -0.039  -0.018  -0.000
 -0.308   0.006   2.230  -0.111  -0.025   0.390  -0.019  -3.283   0.118   0.073   0.087  -0.016  -0.025   0.014  -0.042   0.009
  0.234   0.350  -0.111   2.244  -0.181  -0.262  -0.362   0.114  -3.366   0.223   0.097   0.011   0.020  -0.092  -0.027  -0.001
 -0.087  -0.262  -0.025  -0.181   2.601   0.092   0.306   0.071   0.230  -3.576  -0.073  -0.003   0.002  -0.014   0.012   0.005
 -3.340   0.170   0.390  -0.262   0.092   5.272  -0.112  -0.616   0.188  -0.071   0.425  -0.025   0.052  -0.031   0.035   0.004
  0.163  -3.344  -0.019  -0.362   0.306  -0.112   5.365   0.085   0.321  -0.455   0.180   0.013   0.041   0.049  -0.028   0.008
  0.398  -0.019  -3.283   0.114   0.071  -0.616   0.085   5.200  -0.158  -0.094  -0.033   0.023   0.005  -0.003   0.034  -0.015
 -0.250  -0.359   0.118  -3.366   0.230   0.188   0.321  -0.158   5.451  -0.370  -0.127  -0.021  -0.031   0.097   0.010   0.002
  0.089   0.303   0.073   0.223  -3.576  -0.071  -0.455  -0.094  -0.370   5.583   0.092   0.001   0.001   0.041   0.000  -0.019
 -0.252  -0.124   0.087   0.097  -0.073   0.425   0.180  -0.033  -0.127   0.092   2.127  -0.092  -0.080   0.002  -0.006   0.014
  0.021  -0.001  -0.016   0.011  -0.003  -0.025   0.013   0.023  -0.021   0.001  -0.092   0.006  -0.002  -0.001  -0.001   0.000
 -0.030  -0.043  -0.025   0.020   0.002   0.052   0.041   0.005  -0.031   0.001  -0.080  -0.002   0.277  -0.014  -0.010  -0.031
  0.004  -0.039   0.014  -0.092  -0.014  -0.031   0.049  -0.003   0.097   0.041   0.002  -0.001  -0.014   0.275   0.025   0.001
 -0.055  -0.018  -0.042  -0.027   0.012   0.035  -0.028   0.034   0.010   0.000  -0.006  -0.001  -0.010   0.025   0.293   0.001
  0.000  -0.000   0.009  -0.001   0.005   0.004   0.008  -0.015   0.002  -0.019   0.014   0.000  -0.031   0.001   0.001   0.004
  0.001   0.001  -0.008   0.011   0.001   0.001   0.004   0.012  -0.012  -0.007   0.003   0.000   0.002  -0.030  -0.004  -0.000
 -0.001   0.003   0.009   0.002  -0.006   0.011   0.001  -0.014   0.000   0.008   0.005  -0.000   0.002  -0.004  -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
 -----------------------------------------------------------------------------------------------
   0.390E+02 0.944E+02 0.380E+02   -.395E+02 -.963E+02 -.391E+02   0.997E+00 0.210E+01 0.108E+00   0.252E-02 0.212E-02 -.430E-03
   0.138E+02 -.915E+02 0.643E+02   -.136E+02 0.917E+02 -.639E+02   0.266E+00 -.481E-01 -.871E+00   0.181E-02 -.717E-02 -.185E-02
   0.215E+02 -.995E+02 -.453E+02   -.206E+02 0.988E+02 0.464E+02   -.699E-01 0.439E+00 0.250E+00   0.176E-03 -.271E-02 0.320E-02
   -.633E+02 -.967E+02 -.511E+02   0.667E+02 0.989E+02 0.504E+02   -.195E+01 -.198E+01 0.930E+00   -.168E-02 0.396E-02 0.268E-02
   0.205E+02 -.591E+02 0.404E+02   -.197E+02 0.581E+02 -.393E+02   -.109E+01 0.463E+00 -.145E+01   0.104E-01 0.199E-01 0.516E-02
   0.556E+02 -.261E+02 -.422E+02   -.599E+02 0.259E+02 0.434E+02   0.181E+01 0.114E+01 -.129E+01   0.606E-02 0.102E-01 -.581E-02
   -.343E+02 0.154E+03 -.587E+02   0.328E+02 -.153E+03 0.566E+02   0.816E+00 -.334E+00 0.197E+01   0.914E-03 0.355E-02 0.100E-01
   -.362E+01 -.419E+02 0.314E+02   0.213E+01 0.394E+02 -.327E+02   0.432E+00 0.192E+01 0.122E+01   -.862E-02 0.779E-02 -.138E-02
   0.114E+02 0.705E+02 -.291E+02   -.116E+02 -.707E+02 0.299E+02   0.138E+01 0.175E+00 -.140E+01   -.128E-02 0.228E-02 0.645E-02
   0.572E+01 0.619E+01 -.396E+01   -.556E+01 -.572E+01 0.222E+01   -.733E-01 -.235E+00 0.547E+00   0.267E-02 -.417E-02 -.418E-02
   -.592E+01 -.759E+02 0.248E+02   0.669E+01 0.752E+02 -.231E+02   -.168E+01 0.155E+01 0.293E+00   -.928E-03 -.276E-02 -.310E-02
   -.321E+02 0.258E+02 -.368E+02   0.318E+02 -.263E+02 0.363E+02   -.425E+00 -.380E+00 -.201E+00   -.245E-02 -.386E-02 0.752E-03
   -.205E+02 0.544E+02 0.230E+02   0.207E+02 -.538E+02 -.230E+02   0.275E+00 -.110E+01 0.547E+00   -.628E-02 -.357E-02 -.194E-02
   0.951E+01 0.355E+02 0.207E+02   -.970E+01 -.354E+02 -.207E+02   0.105E+01 -.991E+00 0.913E+00   -.450E-02 0.509E-02 -.502E-02
   -.207E-01 -.312E+02 -.558E+01   -.278E+00 0.317E+02 0.579E+01   0.666E+00 -.156E-01 -.181E+00   0.316E-02 -.101E-01 0.385E-02
   -.194E+02 0.786E+02 0.286E+02   0.196E+02 -.785E+02 -.294E+02   -.430E+00 0.148E+00 0.291E+00   0.450E-02 0.506E-02 -.593E-02
 -----------------------------------------------------------------------------------------------
   -.198E+01 -.288E+01 -.168E+01   -.533E-13 -.853E-13 -.426E-13   0.197E+01 0.286E+01 0.168E+01   0.646E-02 0.256E-01 0.249E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23487      4.29892      5.97805         0.458486      0.160632     -0.957143
      5.35588      1.72060      5.60419         0.482387      0.149004     -0.433966
      4.98526      1.31987      2.20383         0.868520     -0.222756      1.371209
      2.37537      0.40687      2.58827         1.486553      0.195164      0.292148
      0.42812      0.09596      0.35840        -0.217350     -0.476485     -0.406155
      0.25419      6.28924      3.59050        -2.465186      0.887111     -0.117607
      1.93791      4.60661      1.62785        -0.701958      0.330886     -0.113130
      3.76392      0.10335      0.30316        -1.059781     -0.562414     -0.102115
      5.11736      4.55903      1.85118         1.160523      0.022397     -0.595333
      6.41464      3.03091      3.64524         0.089951      0.228437     -1.191480
      2.30940      1.39270      4.91964        -0.914798      0.900260      2.026644
      3.25017      3.03370      3.12354        -0.695230     -0.895710     -0.659427
      3.66966      3.50385      6.18836         0.446981     -0.531982      0.552237
      4.26939      5.66889      4.18318         0.864453     -0.902610      0.878510
      1.13383      2.35401      1.00052         0.370748      0.419367      0.034128
      2.02663      4.79251      4.91201        -0.174880      0.301041     -0.577266
 -----------------------------------------------------------------------------------
    total drift:                               -0.000581      0.002344      0.001254


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.88128939 eV

  energy  without entropy=     -176.88531274  energy(sigma->0) =     -176.88263051
 
 d Force = 0.3955970E-01[ 0.307E-01, 0.484E-01]  d Energy = 0.3963954E-01-0.798E-04
 d Force = 0.2155851E+01[ 0.209E+01, 0.223E+01]  d Ewald  = 0.2155818E+01 0.335E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9874

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.881289  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.330160 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.32: real time    0.32
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.973
     LOOP+:  cpu time    3.44: real time    3.47


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


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

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3084113E-01  (-0.1200022E-03)
 number of electron     112.0000068 magnetization 
 augmentation part       25.2294806 magnetization 

 Broyden mixing:
  rms(total) = 0.21634E-02    rms(broyden)= 0.21596E-02
  rms(prec ) = 0.24929E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6477.03345159
  -Hartree energ DENC   =     -1002.93864291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.86556128
  PAW double counting   =     15376.05102656   -14523.82426238
  entropy T*S    EENTRO =         0.00401832
  eigenvalues    EBANDS =      -258.63638978
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.91213259 eV

  energy without entropy =     -176.91615091  energy(sigma->0) =     -176.91347203


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.37: 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    0.67: real time    0.68

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3215079E-03  (-0.3643792E-03)
 number of electron     112.0000068 magnetization 
 augmentation part       25.2291682 magnetization 

 Broyden mixing:
  rms(total) = 0.16914E-02    rms(broyden)= 0.16890E-02
  rms(prec ) = 0.20387E-02
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6477.03345159
  -Hartree energ DENC   =     -1002.94750546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.86517023
  PAW double counting   =     15376.34028022   -14524.11301807
  entropy T*S    EENTRO =         0.00401839
  eigenvalues    EBANDS =      -258.62873782
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.91245410 eV

  energy without entropy =     -176.91647249  energy(sigma->0) =     -176.91379356


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.62

 eigenvalue-minimisations  :   811
 total energy-change (2. order) : 0.8109443E-05  (-0.7604589E-05)
 number of electron     112.0000068 magnetization 
 augmentation part       25.2291682 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6477.03345159
  -Hartree energ DENC   =     -1002.94164060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.86534809
  PAW double counting   =     15376.43874301   -14524.21156871
  entropy T*S    EENTRO =         0.00401835
  eigenvalues    EBANDS =      -258.63432882
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.91244599 eV

  energy without entropy =     -176.91646434  energy(sigma->0) =     -176.91378544


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




 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 -36.3482       2 -36.5610       3 -36.5798       4 -36.2669       5 -33.8691
       6 -33.8911       7 -33.6677       8 -34.1067       9 -34.7446      10 -35.1859
      11 -34.7619      12 -34.2967      13 -38.9035      14 -38.8196      15 -38.7268
      16 -38.9382
 
 
 
 E-fermi :   6.3725     XC(G=0): -12.6587     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6517      2.00000
      2     -24.5079      2.00000
      3     -24.4687      2.00000
      4     -24.4412      2.00000
      5     -24.4264      2.00000
      6     -24.3821      2.00000
      7     -24.2621      2.00000
      8     -24.2104      2.00000
      9     -24.1653      2.00000
     10     -24.1223      2.00000
     11     -24.0187      2.00000
     12     -23.7920      2.00000
     13      -1.3938      2.00000
     14       1.2395      2.00000
     15       1.4504      2.00000
     16       1.6406      2.00000
     17       1.7360      2.00000
     18       1.8343      2.00000
     19       1.9370      2.00000
     20       2.2268      2.00000
     21       2.2606      2.00000
     22       2.3369      2.00000
     23       2.4446      2.00000
     24       2.6280      2.00000
     25       2.7701      2.00000
     26       2.8844      2.00000
     27       2.9410      2.00000
     28       3.0043      2.00000
     29       3.1636      2.00000
     30       3.2664      2.00000
     31       3.4141      2.00000
     32       3.5207      2.00000
     33       3.6263      2.00000
     34       3.7521      2.00000
     35       3.7782      2.00000
     36       3.8751      2.00000
     37       3.9702      2.00000
     38       4.1075      2.00000
     39       4.2644      2.00000
     40       4.2901      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
 -7.174   0.011  -0.011  -0.016   0.002  -7.400   0.011  -0.011
  0.011  -7.185  -0.003  -0.000   0.005   0.011  -7.412  -0.003
 -0.011  -0.003  -7.201   0.005   0.002  -0.011  -0.003  -7.427
 -0.016  -0.000   0.005  -7.184   0.004  -0.015  -0.000   0.004
  0.002   0.005   0.002   0.004  -7.171   0.002   0.004   0.002
 -7.400   0.011  -0.011  -0.015   0.002  -7.616   0.011  -0.011
  0.011  -7.412  -0.003  -0.000   0.004   0.011  -7.627  -0.003
 -0.011  -0.003  -7.427   0.004   0.002  -0.011  -0.003  -7.642
 -0.015  -0.000   0.004  -7.410   0.004  -0.015  -0.000   0.004
  0.002   0.004   0.002   0.004  -7.397   0.002   0.004   0.002
 -0.006   0.008   0.006  -0.007   0.001  -0.006   0.009   0.006
 -0.014   0.016   0.011  -0.013   0.001  -0.013   0.017   0.011
  0.019   0.019  -0.027  -0.000  -0.040   0.019   0.019  -0.027
 -0.000   0.025   0.016   0.008  -0.005  -0.000   0.025   0.016
  0.032  -0.000  -0.015   0.009   0.015   0.031  -0.000  -0.015
  0.024   0.024  -0.033   0.000  -0.050   0.024   0.024  -0.033
  0.000   0.032   0.021   0.012  -0.006   0.000   0.032   0.021
  0.040   0.000  -0.019   0.012   0.020   0.040   0.000  -0.019
 total augmentation occupancy for first ion, spin component:           1
  2.294  -0.146  -0.308   0.239  -0.092  -3.351   0.161   0.400  -0.257   0.093  -0.252   0.020  -0.029   0.006  -0.055  -0.000
 -0.146   2.261   0.002   0.351  -0.261   0.169  -3.334  -0.015  -0.357   0.300  -0.124  -0.001  -0.039  -0.041  -0.018   0.000
 -0.308   0.002   2.229  -0.119  -0.026   0.392  -0.015  -3.284   0.128   0.073   0.089  -0.016  -0.026   0.015  -0.040   0.009
  0.239   0.351  -0.119   2.254  -0.178  -0.269  -0.361   0.123  -3.376   0.220   0.101   0.010   0.020  -0.090  -0.025  -0.001
 -0.092  -0.261  -0.026  -0.178   2.600   0.096   0.303   0.071   0.226  -3.577  -0.076  -0.002   0.002  -0.013   0.014   0.005
 -3.351   0.169   0.392  -0.269   0.096   5.288  -0.111  -0.618   0.194  -0.074   0.423  -0.025   0.051  -0.030   0.034   0.005
  0.161  -3.334  -0.015  -0.361   0.303  -0.111   5.350   0.082   0.318  -0.451   0.180   0.013   0.037   0.050  -0.027   0.008
  0.400  -0.015  -3.284   0.123   0.071  -0.618   0.082   5.202  -0.167  -0.095  -0.036   0.023   0.005  -0.006   0.033  -0.015
 -0.257  -0.357   0.128  -3.376   0.226   0.194   0.318  -0.167   5.462  -0.368  -0.130  -0.020  -0.030   0.093   0.007   0.002
  0.093   0.300   0.073   0.220  -3.577  -0.074  -0.451  -0.095  -0.368   5.586   0.094   0.000   0.001   0.041  -0.000  -0.019
 -0.252  -0.124   0.089   0.101  -0.076   0.423   0.180  -0.036  -0.130   0.094   2.126  -0.092  -0.081  -0.000  -0.008   0.014
  0.020  -0.001  -0.016   0.010  -0.002  -0.025   0.013   0.023  -0.020   0.000  -0.092   0.006  -0.002  -0.001  -0.001   0.000
 -0.029  -0.039  -0.026   0.020   0.002   0.051   0.037   0.005  -0.030   0.001  -0.081  -0.002   0.278  -0.013  -0.011  -0.031
  0.006  -0.041   0.015  -0.090  -0.013  -0.030   0.050  -0.006   0.093   0.041  -0.000  -0.001  -0.013   0.275   0.025   0.001
 -0.055  -0.018  -0.040  -0.025   0.014   0.034  -0.027   0.033   0.007  -0.000  -0.008  -0.001  -0.011   0.025   0.293   0.001
 -0.000   0.000   0.009  -0.001   0.005   0.005   0.008  -0.015   0.002  -0.019   0.014   0.000  -0.031   0.001   0.001   0.004
  0.001   0.001  -0.008   0.011   0.001   0.001   0.004   0.011  -0.011  -0.007   0.003   0.000   0.002  -0.030  -0.004  -0.000
 -0.001   0.003   0.009   0.003  -0.007   0.011   0.001  -0.014  -0.001   0.009   0.005  -0.000   0.002  -0.004  -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
 -----------------------------------------------------------------------------------------------
   0.383E+02 0.943E+02 0.369E+02   -.388E+02 -.962E+02 -.379E+02   0.109E+01 0.213E+01 0.925E-01   0.245E-03 -.499E-03 -.338E-03
   0.132E+02 -.914E+02 0.642E+02   -.129E+02 0.916E+02 -.638E+02   0.269E+00 -.108E+00 -.877E+00   0.136E-02 -.224E-02 -.364E-03
   0.208E+02 -.100E+03 -.443E+02   -.199E+02 0.994E+02 0.454E+02   -.459E-01 0.501E+00 0.209E+00   0.795E-03 -.604E-04 0.106E-02
   -.625E+02 -.954E+02 -.488E+02   0.659E+02 0.974E+02 0.479E+02   -.201E+01 -.197E+01 0.874E+00   -.127E-02 0.266E-02 0.221E-02
   0.192E+02 -.585E+02 0.398E+02   -.183E+02 0.574E+02 -.387E+02   -.105E+01 0.571E+00 -.140E+01   0.307E-03 0.110E-01 0.126E-02
   0.546E+02 -.258E+02 -.428E+02   -.588E+02 0.255E+02 0.441E+02   0.177E+01 0.119E+01 -.124E+01   0.174E-02 0.489E-02 -.546E-02
   -.334E+02 0.153E+03 -.590E+02   0.319E+02 -.152E+03 0.570E+02   0.775E+00 -.341E+00 0.188E+01   -.490E-03 -.124E-02 0.164E-02
   -.206E+01 -.417E+02 0.306E+02   0.499E+00 0.391E+02 -.318E+02   0.454E+00 0.201E+01 0.120E+01   -.895E-03 0.534E-02 -.413E-02
   0.110E+02 0.711E+02 -.284E+02   -.112E+02 -.713E+02 0.292E+02   0.139E+01 0.127E+00 -.148E+01   0.268E-03 0.157E-03 0.229E-02
   0.552E+01 0.667E+01 -.328E+01   -.535E+01 -.620E+01 0.157E+01   -.102E+00 -.309E+00 0.526E+00   0.631E-03 -.197E-02 -.138E-02
   -.598E+01 -.758E+02 0.236E+02   0.673E+01 0.752E+02 -.218E+02   -.160E+01 0.152E+01 0.272E+00   -.706E-03 -.401E-03 -.678E-03
   -.316E+02 0.240E+02 -.364E+02   0.313E+02 -.244E+02 0.359E+02   -.379E+00 -.221E+00 -.127E+00   -.492E-03 -.195E-02 0.430E-03
   -.203E+02 0.548E+02 0.226E+02   0.204E+02 -.542E+02 -.226E+02   0.255E+00 -.113E+01 0.616E+00   -.150E-02 -.243E-02 -.943E-03
   0.102E+02 0.361E+02 0.202E+02   -.105E+02 -.361E+02 -.202E+02   0.997E+00 -.990E+00 0.925E+00   -.802E-03 0.191E-02 -.113E-02
   -.134E+00 -.325E+02 -.588E+01   -.129E+00 0.330E+02 0.612E+01   0.615E+00 -.396E-01 -.128E+00   -.278E-03 -.398E-02 0.689E-03
   -.189E+02 0.782E+02 0.293E+02   0.192E+02 -.780E+02 -.302E+02   -.444E+00 0.161E+00 0.229E+00   0.152E-02 0.104E-02 -.189E-02
 -----------------------------------------------------------------------------------------------
   -.198E+01 -.311E+01 -.157E+01   0.533E-13 0.171E-12 0.213E-13   0.198E+01 0.310E+01 0.157E+01   0.449E-03 0.122E-01 -.674E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23543      4.30072      5.97096         0.501515      0.209988     -0.862502
      5.34773      1.72426      5.60765         0.534151      0.074135     -0.506457
      4.98033      1.31796      2.20747         0.896809     -0.195218      1.294313
      2.37985      0.41759      2.60256         1.396273     -0.030115     -0.006283
      0.42699      0.09891      0.35357        -0.205200     -0.530960     -0.316614
      0.25138      6.29186      3.58089        -2.356518      0.849311      0.030796
      1.94311      4.61127      1.62805        -0.715179      0.302405     -0.132487
      3.76815      0.09879      0.30042        -1.105746     -0.516483     -0.051374
      5.11878      4.55801      1.85490         1.156868     -0.030968     -0.728660
      6.41584      3.03408      3.64624         0.069351      0.152357     -1.190137
      2.30355      1.39211      4.91996        -0.849466      0.876356      2.123974
      3.24701      3.02415      3.12476        -0.674500     -0.599510     -0.636514
      3.67133      3.50667      6.18895         0.409971     -0.525445      0.622291
      4.27311      5.66557      4.18048         0.776276     -0.900131      0.931601
      1.13651      2.35252      0.99425         0.351829      0.536585      0.121645
      2.02629      4.79211      4.91527        -0.183996      0.330409     -0.692744
 -----------------------------------------------------------------------------------
    total drift:                                0.002437      0.002714      0.000848


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.91244599 eV

  energy  without entropy=     -176.91646434  energy(sigma->0) =     -176.91378544
 
 d Force = 0.3109130E-01[ 0.222E-01, 0.400E-01]  d Energy = 0.3115660E-01-0.653E-04
 d Force = 0.2092360E+01[ 0.202E+01, 0.216E+01]  d Ewald  = 0.2092352E+01 0.800E-05


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9901

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.912446  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.361317 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.976
     LOOP+:  cpu time    3.38: real time    3.40


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.36: 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) :-0.2218508E-01  (-0.7975191E-04)
 number of electron     112.0000067 magnetization 
 augmentation part       25.2295913 magnetization 

 Broyden mixing:
  rms(total) = 0.26384E-02    rms(broyden)= 0.26359E-02
  rms(prec ) = 0.29933E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6479.04450616
  -Hartree energ DENC   =     -1000.76958559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.89094178
  PAW double counting   =     15367.32355822   -14515.11184181
  entropy T*S    EENTRO =         0.00401625
  eigenvalues    EBANDS =      -258.77646876
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.93463918 eV

  energy without entropy =     -176.93865543  energy(sigma->0) =     -176.93597793


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2431315E-03  (-0.2848828E-03)
 number of electron     112.0000067 magnetization 
 augmentation part       25.2297583 magnetization 

 Broyden mixing:
  rms(total) = 0.21574E-02    rms(broyden)= 0.21554E-02
  rms(prec ) = 0.26693E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8508
  0.8508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6479.04450616
  -Hartree energ DENC   =     -1000.76722347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.89107102
  PAW double counting   =     15366.96792644   -14514.75594366
  entropy T*S    EENTRO =         0.00401617
  eigenvalues    EBANDS =      -258.77921107
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.93488231 eV

  energy without entropy =     -176.93889848  energy(sigma->0) =     -176.93622104


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.62

 eigenvalue-minimisations  :   785
 total energy-change (2. order) : 0.1159900E-05  (-0.7431165E-05)
 number of electron     112.0000067 magnetization 
 augmentation part       25.2297583 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6479.04450616
  -Hartree energ DENC   =     -1000.76817695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.89099769
  PAW double counting   =     15366.83273721   -14514.62067133
  entropy T*S    EENTRO =         0.00401620
  eigenvalues    EBANDS =      -258.77841289
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.93488115 eV

  energy without entropy =     -176.93889735  energy(sigma->0) =     -176.93621989


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




 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 -36.3422       2 -36.5623       3 -36.5807       4 -36.2626       5 -33.8731
       6 -33.8879       7 -33.6843       8 -34.1131       9 -34.7426      10 -35.1877
      11 -34.7474      12 -34.3001      13 -38.8927      14 -38.8175      15 -38.7336
      16 -38.9397
 
 
 
 E-fermi :   6.3742     XC(G=0): -12.6586     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6566      2.00000
      2     -24.5120      2.00000
      3     -24.4709      2.00000
      4     -24.4450      2.00000
      5     -24.4289      2.00000
      6     -24.3811      2.00000
      7     -24.2671      2.00000
      8     -24.2124      2.00000
      9     -24.1666      2.00000
     10     -24.1237      2.00000
     11     -24.0273      2.00000
     12     -23.8013      2.00000
     13      -1.3933      2.00000
     14       1.2394      2.00000
     15       1.4426      2.00000
     16       1.6464      2.00000
     17       1.7383      2.00000
     18       1.8368      2.00000
     19       1.9361      2.00000
     20       2.2296      2.00000
     21       2.2610      2.00000
     22       2.3403      2.00000
     23       2.4437      2.00000
     24       2.6266      2.00000
     25       2.7636      2.00000
     26       2.8901      2.00000
     27       2.9475      2.00000
     28       3.0102      2.00000
     29       3.1618      2.00000
     30       3.2744      2.00000
     31       3.4103      2.00000
     32       3.5102      2.00000
     33       3.6318      2.00000
     34       3.7501      2.00000
     35       3.7709      2.00000
     36       3.8796      2.00000
     37       3.9537      2.00000
     38       4.1061      2.00000
     39       4.2631      2.00000
     40       4.2938      2.00000
     41       4.4427      2.00000
     42       4.5187      2.00000
     43       4.6617      2.00000
     44       4.7356      2.00000
     45       4.9709      2.00000
     46       5.0505      2.00000
     47       5.1446      2.00000
     48       5.2886      2.00000
     49       5.3909      2.00000
     50       5.5519      2.00000
     51       5.5758      2.00000
     52       5.5926      2.00000
     53       5.8144      2.00000
     54       5.9224      2.00000
     55       6.1614      2.00011
     56       6.3162      1.99989
     57       6.8648     -0.00000
     58       7.1710     -0.00000
     59       7.2211     -0.00000
     60       7.2931     -0.00000
     61       7.3198     -0.00000
     62       7.5898     -0.00000
     63       7.7110     -0.00000
     64       7.7881     -0.00000
     65       7.9494     -0.00000
     66       7.9800     -0.00000
     67       8.0119     -0.00000
     68       8.1658     -0.00000
     69       8.3412      0.00000
     70       8.3852      0.00000
     71       8.5652      0.00000
     72       8.6592      0.00000
     73       8.8238      0.00000
     74       8.8762      0.00000
     75       9.1809      0.00000
     76       9.2317      0.00000
     77       9.3321      0.00000
     78       9.4229      0.00000
     79       9.6193      0.00000
     80       9.7188      0.00000
     81       9.7773      0.00000
     82       9.7970      0.00000
     83       9.9360      0.00000
     84       9.9930      0.00000
     85      10.2816      0.00000
     86      10.3236      0.00000
     87      10.3986      0.00000
     88      10.5594      0.00000
     89      10.6632      0.00000
     90      10.6959      0.00000
     91      10.8753      0.00000
     92      10.9935      0.00000
     93      11.0737      0.00000
     94      11.1814      0.00000
     95      11.2708      0.00000
     96      11.3244      0.00000
     97      11.4155      0.00000
     98      11.6985      0.00000
     99      11.8262      0.00000
    100      11.9049      0.00000
    101      12.0374      0.00000
    102      12.3605      0.00000
    103      12.6705      0.00000
    104      12.7962      0.00000
    105      13.2395      0.00000
    106      14.7380      0.00000
    107      15.1465      0.00000
    108      15.6842      0.00000
    109      16.2790      0.00000
    110      16.3024      0.00000
    111      16.6545      0.00000
    112      16.9217      0.00000
    113      17.3698      0.00000
    114      17.5596      0.00000
    115      17.7094      0.00000
    116      17.8879      0.00000
    117      18.0508      0.00000
    118      18.3821      0.00000
    119      18.9051      0.00000
    120      19.0889      0.00000
    121      19.2766      0.00000
    122      19.4587      0.00000
    123      19.5420      0.00000
    124      19.7801      0.00000
    125      19.8351      0.00000
    126      20.2919      0.00000
    127      20.2956      0.00000
    128      20.4648      0.00000
    129      20.6313      0.00000
    130      20.7829      0.00000
    131      20.8323      0.00000
    132      20.9259      0.00000
    133      21.0145      0.00000
    134      21.4738      0.00000
    135      21.6904      0.00000
    136      21.9259      0.00000
    137      21.9962      0.00000
    138      22.2415      0.00000
    139      22.2461      0.00000
    140      22.3981      0.00000
    141      22.7270      0.00000
    142      22.8668      0.00000
    143      23.0699      0.00000
    144      23.3292      0.00000
    145      23.4187      0.00000
    146      23.5390      0.00000
    147      23.6960      0.00000
    148      23.8324      0.00000
    149      24.2163      0.00000
    150      24.3185      0.00000
    151      24.6625      0.00000
    152      24.8319      0.00000
    153      24.8683      0.00000
    154      25.2825      0.00000
    155      25.5038      0.00000
    156      25.5957      0.00000
    157      25.7847      0.00000
    158      25.8777      0.00000
    159      25.9268      0.00000
    160      26.3768      0.00000
    161      26.4136      0.00000
    162      26.6774      0.00000
    163      26.9822      0.00000
    164      27.1695      0.00000
    165      27.3104      0.00000
    166      27.5952      0.00000
    167      27.8404      0.00000
    168      28.0865      0.00000
    169      28.2285      0.00000
    170      28.2908      0.00000
    171      28.4092      0.00000
    172      28.5277      0.00000
    173      28.6234      0.00000
    174      29.2882      0.00000
    175      29.3076      0.00000
    176      29.4471      0.00000
    177      29.5293      0.00000
    178      29.7323      0.00000
    179      30.0118      0.00000
    180      30.3271      0.00000
    181      30.4423      0.00000
    182      30.6450      0.00000
    183      30.8984      0.00000
    184      31.0999      0.00000
    185      31.2426      0.00000
    186      31.3604      0.00000
    187      31.4894      0.00000
    188      31.5905      0.00000
    189      31.9509      0.00000
    190      32.1076      0.00000
    191      32.2487      0.00000
    192      32.5797      0.00000
    193      32.6073      0.00000
    194      32.8579      0.00000
    195      32.9487      0.00000
    196      33.0991      0.00000
    197      33.2237      0.00000
    198      33.4825      0.00000
    199      33.5565      0.00000
    200      33.6379      0.00000
    201      33.7517      0.00000
    202      34.1690      0.00000
    203      34.2603      0.00000
    204      34.3533      0.00000
    205      34.3564      0.00000
    206      34.4874      0.00000
    207      34.6037      0.00000
    208      34.6465      0.00000
    209      34.7263      0.00000
    210      34.8356      0.00000
    211      35.0284      0.00000
    212      35.1566      0.00000
    213      35.2874      0.00000
    214      35.5558      0.00000
    215      35.6958      0.00000
    216      35.8109      0.00000
    217      36.0318      0.00000
    218      36.1014      0.00000
    219      36.3939      0.00000
    220      36.5129      0.00000
    221      36.7034      0.00000
    222      36.8334      0.00000
    223      36.9629      0.00000
    224      37.0762      0.00000
    225      37.2049      0.00000
    226      37.3399      0.00000
    227      37.4896      0.00000
    228      37.7129      0.00000
    229      37.7262      0.00000
    230      37.9387      0.00000
    231      38.0422      0.00000
    232      38.2180      0.00000
    233      38.2849      0.00000
    234      38.3786      0.00000
    235      38.5153      0.00000
    236      38.6182      0.00000
    237      38.8574      0.00000
    238      38.9519      0.00000
    239      39.0540      0.00000
    240      39.3457      0.00000
    241      39.4588      0.00000
    242      39.4949      0.00000
    243      39.5844      0.00000
    244      39.7217      0.00000
    245      39.8364      0.00000
    246      40.0002      0.00000
    247      40.2362      0.00000
    248      40.3683      0.00000
    249      40.5196      0.00000
    250      40.7365      0.00000
    251      40.7999      0.00000
    252      40.8528      0.00000
    253      40.9315      0.00000
    254      41.1606      0.00000
    255      41.3016      0.00000
    256      41.4445      0.00000
    257      41.4994      0.00000
    258      41.5138      0.00000
    259      41.5724      0.00000
    260      41.5902      0.00000
    261      41.6196      0.00000
    262      41.6504      0.00000
    263      41.6638      0.00000
    264      41.6899      0.00000
    265      41.7080      0.00000
    266      41.7510      0.00000
    267      41.7651      0.00000
    268      41.7899      0.00000
    269      41.8111      0.00000
    270      41.8460      0.00000
    271      41.8871      0.00000
    272      41.9124      0.00000
    273      41.9378      0.00000
    274      41.9535      0.00000
    275      41.9878      0.00000
    276      42.0089      0.00000
    277      42.0745      0.00000
    278      42.1012      0.00000
    279      42.1425      0.00000
    280      42.2085      0.00000
    281      42.2594      0.00000
    282      42.2929      0.00000
    283      42.3037      0.00000
    284      42.3236      0.00000
    285      42.4149      0.00000
    286      42.4949      0.00000
    287      42.5729      0.00000
    288      42.5916      0.00000
    289      42.6901      0.00000
    290      42.7581      0.00000
    291      42.9647      0.00000
    292      43.1100      0.00000
    293      43.1530      0.00000
    294      43.1810      0.00000
    295      43.3394      0.00000
    296      43.6151      0.00000
    297      43.7864      0.00000
    298      43.9203      0.00000
    299      44.1885      0.00000
    300      44.3580      0.00000
    301      44.5705      0.00000
    302      44.6117      0.00000
    303      44.6558      0.00000
    304      44.7675      0.00000
    305      44.8640      0.00000
    306      45.1188      0.00000
    307      45.2698      0.00000
    308      45.5908      0.00000
    309      45.6288      0.00000
    310      45.8993      0.00000
    311      45.9771      0.00000
    312      46.0096      0.00000
    313      46.1244      0.00000
    314      46.3718      0.00000
    315      46.5816      0.00000
    316      46.7024      0.00000
    317      46.8429      0.00000
    318      46.9461      0.00000
    319      47.1135      0.00000
    320      47.2635      0.00000
    321      47.3040      0.00000
    322      47.3445      0.00000
    323      47.3934      0.00000
    324      47.5579      0.00000
    325      47.5739      0.00000
    326      47.6327      0.00000
    327      47.6559      0.00000
    328      47.7318      0.00000
    329      47.7405      0.00000
    330      47.7806      0.00000
    331      47.8157      0.00000
    332      47.8504      0.00000
    333      47.8916      0.00000
    334      48.0608      0.00000
    335      48.0921      0.00000
    336      48.2145      0.00000
    337      48.3673      0.00000
    338      48.3784      0.00000
    339      48.5008      0.00000
    340      48.9189      0.00000
    341      49.0171      0.00000
    342      49.1373      0.00000
    343      49.3191      0.00000
    344      49.3841      0.00000
    345      49.5522      0.00000
    346      49.7514      0.00000
    347      49.8344      0.00000
    348      49.9659      0.00000
    349      50.0670      0.00000
    350      50.2382      0.00000
    351      50.3562      0.00000
    352      50.4521      0.00000
    353      50.6793      0.00000
    354      50.8360      0.00000
    355      51.1111      0.00000
    356      51.1782      0.00000
    357      51.4094      0.00000
    358      51.5178      0.00000
    359      51.8593      0.00000
    360      51.9533      0.00000
    361      52.0790      0.00000
    362      52.1431      0.00000
    363      52.2722      0.00000
    364      52.3070      0.00000
    365      52.4150      0.00000
    366      52.7445      0.00000
    367      52.8178      0.00000
    368      53.0019      0.00000
    369      53.1527      0.00000
    370      53.2902      0.00000
    371      53.5041      0.00000
    372      53.5964      0.00000
    373      53.6215      0.00000
    374      53.8128      0.00000
    375      53.9252      0.00000
    376      53.9502      0.00000
    377      54.0741      0.00000
    378      54.2809      0.00000
    379      54.4303      0.00000
    380      54.7078      0.00000
    381      54.7267      0.00000
    382      54.8070      0.00000
    383      55.0803      0.00000
    384      55.2638      0.00000
    385      55.2800      0.00000
    386      55.3651      0.00000
    387      55.5504      0.00000
    388      55.5990      0.00000
    389      55.8052      0.00000
    390      56.0761      0.00000
    391      56.2987      0.00000
    392      56.4821      0.00000
    393      56.5381      0.00000
    394      56.5947      0.00000
    395      56.6716      0.00000
    396      56.7620      0.00000
    397      56.8771      0.00000
    398      57.1516      0.00000
    399      57.2456      0.00000
    400      57.2894      0.00000
    401      57.5679      0.00000
    402      57.6667      0.00000
    403      57.7253      0.00000
    404      57.8191      0.00000
    405      58.0124      0.00000
    406      58.1647      0.00000
    407      58.2798      0.00000
    408      58.3820      0.00000
    409      58.4374      0.00000
    410      58.5779      0.00000
    411      58.7677      0.00000
    412      58.9432      0.00000
    413      58.9877      0.00000
    414      59.0969      0.00000
    415      59.3079      0.00000
    416      59.4792      0.00000
    417      59.5611      0.00000
    418      59.6794      0.00000
    419      59.8049      0.00000
    420      59.9173      0.00000
    421      60.0962      0.00000
    422      60.2462      0.00000
    423      60.3388      0.00000
    424      60.4932      0.00000
    425      60.5273      0.00000
    426      60.5983      0.00000
    427      60.9572      0.00000
    428      61.1450      0.00000
    429      61.3003      0.00000
    430      61.4156      0.00000
    431      61.4865      0.00000
    432      61.5560      0.00000
    433      61.6102      0.00000
    434      61.7277      0.00000
    435      62.0211      0.00000
    436      62.1924      0.00000
    437      62.2774      0.00000
    438      62.4068      0.00000
    439      62.6532      0.00000
    440      62.6862      0.00000
    441      62.8088      0.00000
    442      63.0234      0.00000
    443      63.1000      0.00000
    444      63.2112      0.00000
    445      63.4514      0.00000
    446      63.5646      0.00000
    447      63.6266      0.00000
    448      63.7083      0.00000
    449      63.9656      0.00000
    450      64.0502      0.00000
    451      64.1568      0.00000
    452      64.2270      0.00000
    453      64.3157      0.00000
    454      64.5499      0.00000
    455      64.5862      0.00000
    456      64.6928      0.00000
    457      64.8281      0.00000
    458      64.9535      0.00000
    459      65.0029      0.00000
    460      65.0127      0.00000
    461      65.1523      0.00000
    462      65.5083      0.00000
    463      65.5341      0.00000
    464      65.6432      0.00000
    465      65.8364      0.00000
    466      65.9966      0.00000
    467      66.1914      0.00000
    468      66.2397      0.00000
    469      66.3979      0.00000
    470      66.5357      0.00000
    471      66.6161      0.00000
    472      66.6280      0.00000
    473      66.9525      0.00000
    474      67.0199      0.00000
    475      67.3224      0.00000
    476      67.5340      0.00000
    477      67.8792      0.00000
    478      67.9652      0.00000
    479      68.2168      0.00000
    480      68.4660      0.00000
    481      68.6743      0.00000
    482      68.9949      0.00000
    483      69.1274      0.00000
    484      69.2973      0.00000
    485      69.3314      0.00000
    486      69.3890      0.00000
    487      69.7490      0.00000
    488      69.9008      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.172   0.011  -0.011  -0.016   0.002  -7.399   0.011  -0.011
  0.011  -7.184  -0.003  -0.000   0.004   0.011  -7.410  -0.003
 -0.011  -0.003  -7.199   0.004   0.002  -0.011  -0.003  -7.425
 -0.016  -0.000   0.004  -7.182   0.004  -0.016  -0.000   0.004
  0.002   0.004   0.002   0.004  -7.170   0.002   0.004   0.002
 -7.399   0.011  -0.011  -0.016   0.002  -7.615   0.011  -0.011
  0.011  -7.410  -0.003  -0.000   0.004   0.011  -7.626  -0.003
 -0.011  -0.003  -7.425   0.004   0.002  -0.011  -0.003  -7.641
 -0.016  -0.000   0.004  -7.408   0.004  -0.016  -0.001   0.004
  0.002   0.004   0.002   0.004  -7.396   0.002   0.004   0.002
 -0.006   0.008   0.006  -0.006   0.000  -0.006   0.009   0.006
 -0.013   0.016   0.011  -0.012   0.001  -0.013   0.017   0.011
  0.019   0.017  -0.027   0.000  -0.040   0.019   0.017  -0.027
  0.000   0.025   0.014   0.009  -0.005   0.000   0.025   0.014
  0.031   0.000  -0.015   0.006   0.016   0.031   0.000  -0.015
  0.025   0.021  -0.033   0.000  -0.049   0.025   0.022  -0.033
  0.000   0.031   0.017   0.013  -0.006   0.000   0.031   0.018
  0.039   0.000  -0.019   0.009   0.021   0.039   0.000  -0.019
 total augmentation occupancy for first ion, spin component:           1
  2.302  -0.145  -0.309   0.245  -0.097  -3.363   0.160   0.402  -0.265   0.097  -0.251   0.020  -0.029   0.008  -0.055  -0.000
 -0.145   2.255  -0.003   0.353  -0.260   0.167  -3.323  -0.010  -0.356   0.297  -0.123  -0.001  -0.034  -0.044  -0.019   0.000
 -0.309  -0.003   2.229  -0.127  -0.027   0.394  -0.010  -3.285   0.138   0.072   0.091  -0.016  -0.027   0.017  -0.038   0.009
  0.245   0.353  -0.127   2.264  -0.175  -0.276  -0.360   0.133  -3.386   0.217   0.106   0.010   0.019  -0.089  -0.023  -0.001
 -0.097  -0.260  -0.027  -0.175   2.599   0.100   0.300   0.070   0.222  -3.579  -0.079  -0.002   0.003  -0.012   0.016   0.005
 -3.363   0.167   0.394  -0.276   0.100   5.305  -0.111  -0.621   0.201  -0.078   0.422  -0.024   0.050  -0.030   0.033   0.005
  0.160  -3.323  -0.010  -0.360   0.300  -0.111   5.337   0.078   0.315  -0.448   0.179   0.013   0.034   0.051  -0.026   0.007
  0.402  -0.010  -3.285   0.133   0.070  -0.621   0.078   5.205  -0.176  -0.096  -0.039   0.023   0.006  -0.010   0.031  -0.015
 -0.265  -0.356   0.138  -3.386   0.222   0.201   0.315  -0.176   5.473  -0.365  -0.133  -0.020  -0.029   0.090   0.003   0.002
  0.097   0.297   0.072   0.217  -3.579  -0.078  -0.448  -0.096  -0.365   5.590   0.097  -0.001  -0.000   0.041  -0.000  -0.018
 -0.251  -0.123   0.091   0.106  -0.079   0.422   0.179  -0.039  -0.133   0.097   2.124  -0.092  -0.082  -0.002  -0.010   0.014
  0.020  -0.001  -0.016   0.010  -0.002  -0.024   0.013   0.023  -0.020  -0.001  -0.092   0.006  -0.002  -0.001  -0.001   0.000
 -0.029  -0.034  -0.027   0.019   0.003   0.050   0.034   0.006  -0.029  -0.000  -0.082  -0.002   0.279  -0.013  -0.011  -0.031
  0.008  -0.044   0.017  -0.089  -0.012  -0.030   0.051  -0.010   0.090   0.041  -0.002  -0.001  -0.013   0.274   0.024   0.001
 -0.055  -0.019  -0.038  -0.023   0.016   0.033  -0.026   0.031   0.003  -0.000  -0.010  -0.001  -0.011   0.024   0.293   0.001
 -0.000   0.000   0.009  -0.001   0.005   0.005   0.007  -0.015   0.002  -0.018   0.014   0.000  -0.031   0.001   0.001   0.004
  0.001   0.002  -0.007   0.010   0.001   0.002   0.003   0.010  -0.010  -0.007   0.002   0.000   0.002  -0.030  -0.004  -0.000
 -0.001   0.003   0.009   0.003  -0.007   0.011   0.001  -0.014  -0.002   0.010   0.005  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.376E+02 0.942E+02 0.359E+02   -.382E+02 -.961E+02 -.367E+02   0.118E+01 0.217E+01 0.742E-01   -.302E-02 -.218E-02 0.136E-02
   0.127E+02 -.914E+02 0.640E+02   -.124E+02 0.915E+02 -.637E+02   0.269E+00 -.165E+00 -.880E+00   -.590E-04 0.324E-02 0.157E-02
   0.203E+02 -.101E+03 -.432E+02   -.193E+02 0.100E+03 0.442E+02   -.230E-01 0.565E+00 0.176E+00   0.991E-03 0.214E-02 -.216E-02
   -.615E+02 -.940E+02 -.467E+02   0.649E+02 0.957E+02 0.456E+02   -.207E+01 -.195E+01 0.816E+00   0.124E-02 -.108E-02 -.214E-02
   0.179E+02 -.580E+02 0.392E+02   -.171E+02 0.567E+02 -.380E+02   -.101E+01 0.673E+00 -.136E+01   -.104E-01 -.727E-02 -.410E-02
   0.533E+02 -.256E+02 -.433E+02   -.572E+02 0.251E+02 0.447E+02   0.171E+01 0.122E+01 -.118E+01   -.843E-02 -.531E-02 -.132E-02
   -.325E+02 0.152E+03 -.594E+02   0.310E+02 -.152E+03 0.575E+02   0.737E+00 -.344E+00 0.179E+01   -.114E-02 -.640E-02 -.735E-02
   -.679E+00 -.416E+02 0.297E+02   -.933E+00 0.390E+02 -.309E+02   0.461E+00 0.209E+01 0.119E+01   0.790E-02 -.307E-02 -.150E-02
   0.106E+02 0.718E+02 -.277E+02   -.108E+02 -.719E+02 0.284E+02   0.140E+01 0.814E-01 -.156E+01   0.839E-03 -.162E-02 -.329E-02
   0.531E+01 0.712E+01 -.262E+01   -.513E+01 -.666E+01 0.930E+00   -.125E+00 -.382E+00 0.505E+00   -.226E-02 0.172E-02 0.178E-02
   -.603E+01 -.758E+02 0.225E+02   0.675E+01 0.752E+02 -.206E+02   -.151E+01 0.148E+01 0.244E+00   0.866E-03 0.212E-02 0.224E-02
   -.311E+02 0.222E+02 -.359E+02   0.308E+02 -.224E+02 0.354E+02   -.330E+00 -.618E-01 -.530E-01   0.242E-02 0.182E-02 -.770E-03
   -.200E+02 0.552E+02 0.222E+02   0.201E+02 -.545E+02 -.222E+02   0.234E+00 -.116E+01 0.687E+00   0.477E-02 0.866E-03 0.125E-02
   0.111E+02 0.368E+02 0.198E+02   -.114E+02 -.368E+02 -.198E+02   0.936E+00 -.988E+00 0.935E+00   0.362E-02 -.242E-02 0.289E-02
   -.242E+00 -.336E+02 -.619E+01   0.145E-01 0.343E+02 0.648E+01   0.560E+00 -.666E-01 -.773E-01   -.363E-02 0.479E-02 -.206E-02
   -.185E+02 0.778E+02 0.301E+02   0.188E+02 -.776E+02 -.311E+02   -.460E+00 0.172E+00 0.170E+00   -.162E-02 -.372E-02 0.361E-02
 -----------------------------------------------------------------------------------------------
   -.194E+01 -.332E+01 -.146E+01   0.391E-13 0.000E+00 0.355E-13   0.195E+01 0.333E+01 0.147E+01   -.790E-02 -.164E-01 -.997E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23619      4.30258      5.96359         0.538537      0.255960     -0.771879
      5.33989      1.72790      5.61087         0.584544     -0.005219     -0.571962
      4.97580      1.31599      2.21159         0.914809     -0.165367      1.213360
      2.38484      0.42819      2.61671         1.288521     -0.255235     -0.296894
      0.42579      0.10161      0.34865        -0.196498     -0.573824     -0.223105
      0.24760      6.29481      3.57138        -2.219579      0.807478      0.172823
      1.94796      4.61600      1.62819        -0.722462      0.271188     -0.150433
      3.77188      0.09406      0.29768        -1.142981     -0.467513     -0.003697
      5.12044      4.55699      1.85842         1.147967     -0.082280     -0.860717
      6.41704      3.03725      3.64698         0.053207      0.078357     -1.186715
      2.29758      1.39170      4.92074        -0.785856      0.850297      2.214158
      3.24375      3.01456      3.12584        -0.649684     -0.295477     -0.610556
      3.67306      3.50936      6.18967         0.368433     -0.517202      0.691831
      4.27695      5.66210      4.17799         0.682471     -0.899778      0.984603
      1.13925      2.35115      0.98807         0.329356      0.641447      0.204684
      2.02593      4.79178      4.91834        -0.189576      0.357143     -0.805228
 -----------------------------------------------------------------------------------
    total drift:                                0.001209     -0.000026      0.000272


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.93488115 eV

  energy  without entropy=     -176.93889735  energy(sigma->0) =     -176.93621989
 
 d Force = 0.2235714E-01[ 0.135E-01, 0.312E-01]  d Energy = 0.2243516E-01-0.780E-04
 d Force = 0.2011035E+01[ 0.194E+01, 0.208E+01]  d Ewald  = 0.2011055E+01-0.192E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9928

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.934881  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.383752 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.979
     LOOP+:  cpu time    3.44: real time    3.46


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: real time    1.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.39

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1337900E-01  (-0.4018393E-04)
 number of electron     112.0000066 magnetization 
 augmentation part       25.2303301 magnetization 

 Broyden mixing:
  rms(total) = 0.27619E-02    rms(broyden)= 0.27593E-02
  rms(prec ) = 0.29066E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6480.95605917
  -Hartree energ DENC   =      -998.68256381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91659755
  PAW double counting   =     15358.11355926   -14505.91813647
  entropy T*S    EENTRO =         0.00401644
  eigenvalues    EBANDS =      -258.92361047
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.94826131 eV

  energy without entropy =     -176.95227776  energy(sigma->0) =     -176.94960013


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2252242E-03  (-0.2667514E-03)
 number of electron     112.0000066 magnetization 
 augmentation part       25.2302694 magnetization 

 Broyden mixing:
  rms(total) = 0.20184E-02    rms(broyden)= 0.20169E-02
  rms(prec ) = 0.22885E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3660
  1.3660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6480.95605917
  -Hartree energ DENC   =      -998.68368874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91668870
  PAW double counting   =     15357.62455646   -14505.42880531
  entropy T*S    EENTRO =         0.00401632
  eigenvalues    EBANDS =      -258.92294786
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.94848654 eV

  energy without entropy =     -176.95250285  energy(sigma->0) =     -176.94982531


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.61

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.2862889E-06  (-0.5547036E-05)
 number of electron     112.0000066 magnetization 
 augmentation part       25.2302694 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6480.95605917
  -Hartree energ DENC   =      -998.68496001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91663995
  PAW double counting   =     15357.38928285   -14505.19345637
  entropy T*S    EENTRO =         0.00401643
  eigenvalues    EBANDS =      -258.92180051
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.94848625 eV

  energy without entropy =     -176.95250268  energy(sigma->0) =     -176.94982506


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




 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 -36.3379       2 -36.5636       3 -36.5813       4 -36.2567       5 -33.8763
       6 -33.8844       7 -33.7013       8 -34.1198       9 -34.7409      10 -35.1887
      11 -34.7334      12 -34.3037      13 -38.8831      14 -38.8138      15 -38.7393
      16 -38.9409
 
 
 
 E-fermi :   6.3751     XC(G=0): -12.6584     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6615      2.00000
      2     -24.5168      2.00000
      3     -24.4724      2.00000
      4     -24.4490      2.00000
      5     -24.4311      2.00000
      6     -24.3795      2.00000
      7     -24.2727      2.00000
      8     -24.2144      2.00000
      9     -24.1680      2.00000
     10     -24.1247      2.00000
     11     -24.0360      2.00000
     12     -23.8104      2.00000
     13      -1.3927      2.00000
     14       1.2393      2.00000
     15       1.4350      2.00000
     16       1.6521      2.00000
     17       1.7406      2.00000
     18       1.8392      2.00000
     19       1.9354      2.00000
     20       2.2320      2.00000
     21       2.2607      2.00000
     22       2.3433      2.00000
     23       2.4425      2.00000
     24       2.6253      2.00000
     25       2.7570      2.00000
     26       2.8943      2.00000
     27       2.9530      2.00000
     28       3.0171      2.00000
     29       3.1612      2.00000
     30       3.2820      2.00000
     31       3.4066      2.00000
     32       3.5006      2.00000
     33       3.6377      2.00000
     34       3.7466      2.00000
     35       3.7645      2.00000
     36       3.8845      2.00000
     37       3.9368      2.00000
     38       4.1052      2.00000
     39       4.2624      2.00000
     40       4.2960      2.00000
     41       4.4243      2.00000
     42       4.5173      2.00000
     43       4.6652      2.00000
     44       4.7424      2.00000
     45       4.9706      2.00000
     46       5.0554      2.00000
     47       5.1338      2.00000
     48       5.2797      2.00000
     49       5.3978      2.00000
     50       5.5430      2.00000
     51       5.5693      2.00000
     52       5.5933      2.00000
     53       5.8173      2.00000
     54       5.9283      2.00000
     55       6.1626      2.00012
     56       6.3171      1.99988
     57       6.8678     -0.00000
     58       7.1736     -0.00000
     59       7.2052     -0.00000
     60       7.2946     -0.00000
     61       7.3312     -0.00000
     62       7.5973     -0.00000
     63       7.7215     -0.00000
     64       7.7854     -0.00000
     65       7.9630     -0.00000
     66       7.9734     -0.00000
     67       8.0049     -0.00000
     68       8.1625     -0.00000
     69       8.3321      0.00000
     70       8.3911      0.00000
     71       8.5722      0.00000
     72       8.6533      0.00000
     73       8.8260      0.00000
     74       8.8865      0.00000
     75       9.1979      0.00000
     76       9.2290      0.00000
     77       9.3304      0.00000
     78       9.4244      0.00000
     79       9.6147      0.00000
     80       9.7188      0.00000
     81       9.7790      0.00000
     82       9.8015      0.00000
     83       9.9254      0.00000
     84       9.9785      0.00000
     85      10.2661      0.00000
     86      10.3205      0.00000
     87      10.3908      0.00000
     88      10.5454      0.00000
     89      10.6643      0.00000
     90      10.7060      0.00000
     91      10.8682      0.00000
     92      10.9968      0.00000
     93      11.0943      0.00000
     94      11.1740      0.00000
     95      11.2851      0.00000
     96      11.3156      0.00000
     97      11.4210      0.00000
     98      11.6988      0.00000
     99      11.8445      0.00000
    100      11.9076      0.00000
    101      12.0455      0.00000
    102      12.3545      0.00000
    103      12.6650      0.00000
    104      12.8012      0.00000
    105      13.2471      0.00000
    106      14.7483      0.00000
    107      15.1432      0.00000
    108      15.6841      0.00000
    109      16.2837      0.00000
    110      16.3018      0.00000
    111      16.6558      0.00000
    112      16.9168      0.00000
    113      17.3557      0.00000
    114      17.5666      0.00000
    115      17.6938      0.00000
    116      17.8692      0.00000
    117      18.0629      0.00000
    118      18.3678      0.00000
    119      18.9174      0.00000
    120      19.0926      0.00000
    121      19.2862      0.00000
    122      19.4559      0.00000
    123      19.5502      0.00000
    124      19.7766      0.00000
    125      19.8293      0.00000
    126      20.2950      0.00000
    127      20.3108      0.00000
    128      20.4617      0.00000
    129      20.6169      0.00000
    130      20.7795      0.00000
    131      20.8281      0.00000
    132      20.9391      0.00000
    133      21.0090      0.00000
    134      21.4802      0.00000
    135      21.6850      0.00000
    136      21.9503      0.00000
    137      21.9831      0.00000
    138      22.2407      0.00000
    139      22.2571      0.00000
    140      22.4130      0.00000
    141      22.7244      0.00000
    142      22.8572      0.00000
    143      23.0708      0.00000
    144      23.3211      0.00000
    145      23.4171      0.00000
    146      23.5589      0.00000
    147      23.7011      0.00000
    148      23.8198      0.00000
    149      24.2170      0.00000
    150      24.2992      0.00000
    151      24.6655      0.00000
    152      24.8256      0.00000
    153      24.8889      0.00000
    154      25.2816      0.00000
    155      25.5069      0.00000
    156      25.6095      0.00000
    157      25.7728      0.00000
    158      25.8651      0.00000
    159      25.9322      0.00000
    160      26.3605      0.00000
    161      26.4148      0.00000
    162      26.6852      0.00000
    163      26.9764      0.00000
    164      27.1710      0.00000
    165      27.3023      0.00000
    166      27.5722      0.00000
    167      27.8241      0.00000
    168      28.0859      0.00000
    169      28.2560      0.00000
    170      28.3079      0.00000
    171      28.4191      0.00000
    172      28.5232      0.00000
    173      28.6197      0.00000
    174      29.2946      0.00000
    175      29.3050      0.00000
    176      29.4403      0.00000
    177      29.5283      0.00000
    178      29.7266      0.00000
    179      30.0126      0.00000
    180      30.3448      0.00000
    181      30.4471      0.00000
    182      30.6679      0.00000
    183      30.9222      0.00000
    184      31.1149      0.00000
    185      31.2390      0.00000
    186      31.3758      0.00000
    187      31.4699      0.00000
    188      31.5745      0.00000
    189      31.9502      0.00000
    190      32.1053      0.00000
    191      32.2697      0.00000
    192      32.5895      0.00000
    193      32.6091      0.00000
    194      32.8692      0.00000
    195      32.9454      0.00000
    196      33.0877      0.00000
    197      33.2146      0.00000
    198      33.4874      0.00000
    199      33.5736      0.00000
    200      33.6412      0.00000
    201      33.7448      0.00000
    202      34.1903      0.00000
    203      34.2643      0.00000
    204      34.3544      0.00000
    205      34.3583      0.00000
    206      34.4754      0.00000
    207      34.6056      0.00000
    208      34.6610      0.00000
    209      34.7291      0.00000
    210      34.8286      0.00000
    211      35.0240      0.00000
    212      35.1522      0.00000
    213      35.2879      0.00000
    214      35.5254      0.00000
    215      35.7148      0.00000
    216      35.7921      0.00000
    217      36.0358      0.00000
    218      36.0748      0.00000
    219      36.3844      0.00000
    220      36.5100      0.00000
    221      36.7070      0.00000
    222      36.8257      0.00000
    223      36.9777      0.00000
    224      37.0850      0.00000
    225      37.2112      0.00000
    226      37.3498      0.00000
    227      37.4850      0.00000
    228      37.7035      0.00000
    229      37.7285      0.00000
    230      37.9340      0.00000
    231      38.0313      0.00000
    232      38.2065      0.00000
    233      38.2850      0.00000
    234      38.3655      0.00000
    235      38.5107      0.00000
    236      38.6214      0.00000
    237      38.8558      0.00000
    238      38.9588      0.00000
    239      39.0558      0.00000
    240      39.3428      0.00000
    241      39.4422      0.00000
    242      39.4800      0.00000
    243      39.5818      0.00000
    244      39.7128      0.00000
    245      39.8504      0.00000
    246      40.0034      0.00000
    247      40.2662      0.00000
    248      40.3841      0.00000
    249      40.5334      0.00000
    250      40.7224      0.00000
    251      40.7988      0.00000
    252      40.8497      0.00000
    253      40.9395      0.00000
    254      41.1758      0.00000
    255      41.2969      0.00000
    256      41.4522      0.00000
    257      41.5028      0.00000
    258      41.5153      0.00000
    259      41.5746      0.00000
    260      41.5944      0.00000
    261      41.6164      0.00000
    262      41.6523      0.00000
    263      41.6670      0.00000
    264      41.6900      0.00000
    265      41.7091      0.00000
    266      41.7519      0.00000
    267      41.7609      0.00000
    268      41.7883      0.00000
    269      41.8126      0.00000
    270      41.8462      0.00000
    271      41.8871      0.00000
    272      41.9094      0.00000
    273      41.9426      0.00000
    274      41.9544      0.00000
    275      41.9894      0.00000
    276      42.0124      0.00000
    277      42.0721      0.00000
    278      42.1002      0.00000
    279      42.1502      0.00000
    280      42.2037      0.00000
    281      42.2612      0.00000
    282      42.2975      0.00000
    283      42.3087      0.00000
    284      42.3252      0.00000
    285      42.4109      0.00000
    286      42.5106      0.00000
    287      42.5710      0.00000
    288      42.5863      0.00000
    289      42.6865      0.00000
    290      42.7643      0.00000
    291      42.9610      0.00000
    292      43.0946      0.00000
    293      43.1379      0.00000
    294      43.1925      0.00000
    295      43.3300      0.00000
    296      43.6046      0.00000
    297      43.7876      0.00000
    298      43.9251      0.00000
    299      44.2017      0.00000
    300      44.3578      0.00000
    301      44.5601      0.00000
    302      44.6223      0.00000
    303      44.6477      0.00000
    304      44.7741      0.00000
    305      44.8556      0.00000
    306      45.1269      0.00000
    307      45.2728      0.00000
    308      45.5878      0.00000
    309      45.6289      0.00000
    310      45.9067      0.00000
    311      45.9738      0.00000
    312      45.9925      0.00000
    313      46.1307      0.00000
    314      46.3781      0.00000
    315      46.5612      0.00000
    316      46.7128      0.00000
    317      46.8349      0.00000
    318      46.9396      0.00000
    319      47.1201      0.00000
    320      47.2483      0.00000
    321      47.2949      0.00000
    322      47.3428      0.00000
    323      47.3877      0.00000
    324      47.5620      0.00000
    325      47.5866      0.00000
    326      47.6285      0.00000
    327      47.6556      0.00000
    328      47.7251      0.00000
    329      47.7512      0.00000
    330      47.7902      0.00000
    331      47.8200      0.00000
    332      47.8514      0.00000
    333      47.8893      0.00000
    334      48.0642      0.00000
    335      48.1069      0.00000
    336      48.2164      0.00000
    337      48.3707      0.00000
    338      48.3833      0.00000
    339      48.5013      0.00000
    340      48.9002      0.00000
    341      49.0163      0.00000
    342      49.1414      0.00000
    343      49.3144      0.00000
    344      49.3965      0.00000
    345      49.5491      0.00000
    346      49.7364      0.00000
    347      49.8338      0.00000
    348      49.9684      0.00000
    349      50.0915      0.00000
    350      50.2213      0.00000
    351      50.3746      0.00000
    352      50.4446      0.00000
    353      50.6892      0.00000
    354      50.8421      0.00000
    355      51.1129      0.00000
    356      51.1909      0.00000
    357      51.4380      0.00000
    358      51.4985      0.00000
    359      51.8588      0.00000
    360      51.9507      0.00000
    361      52.0955      0.00000
    362      52.1302      0.00000
    363      52.2732      0.00000
    364      52.3302      0.00000
    365      52.4204      0.00000
    366      52.7375      0.00000
    367      52.8186      0.00000
    368      52.9904      0.00000
    369      53.1691      0.00000
    370      53.2937      0.00000
    371      53.5181      0.00000
    372      53.5979      0.00000
    373      53.6109      0.00000
    374      53.8227      0.00000
    375      53.9152      0.00000
    376      53.9613      0.00000
    377      54.0547      0.00000
    378      54.2655      0.00000
    379      54.4373      0.00000
    380      54.6946      0.00000
    381      54.7360      0.00000
    382      54.8026      0.00000
    383      55.0537      0.00000
    384      55.2517      0.00000
    385      55.2713      0.00000
    386      55.3503      0.00000
    387      55.5513      0.00000
    388      55.6183      0.00000
    389      55.8155      0.00000
    390      56.0976      0.00000
    391      56.2878      0.00000
    392      56.4584      0.00000
    393      56.5243      0.00000
    394      56.5919      0.00000
    395      56.6701      0.00000
    396      56.7515      0.00000
    397      56.8798      0.00000
    398      57.1487      0.00000
    399      57.2566      0.00000
    400      57.3031      0.00000
    401      57.5695      0.00000
    402      57.6795      0.00000
    403      57.7333      0.00000
    404      57.8102      0.00000
    405      58.0240      0.00000
    406      58.1639      0.00000
    407      58.2979      0.00000
    408      58.3680      0.00000
    409      58.4419      0.00000
    410      58.5836      0.00000
    411      58.7547      0.00000
    412      58.9350      0.00000
    413      58.9863      0.00000
    414      59.0835      0.00000
    415      59.3023      0.00000
    416      59.4697      0.00000
    417      59.5641      0.00000
    418      59.6778      0.00000
    419      59.7972      0.00000
    420      59.9050      0.00000
    421      60.0885      0.00000
    422      60.2174      0.00000
    423      60.3372      0.00000
    424      60.4790      0.00000
    425      60.5364      0.00000
    426      60.5932      0.00000
    427      60.9466      0.00000
    428      61.1498      0.00000
    429      61.3096      0.00000
    430      61.4166      0.00000
    431      61.4827      0.00000
    432      61.5746      0.00000
    433      61.6075      0.00000
    434      61.7439      0.00000
    435      62.0165      0.00000
    436      62.1820      0.00000
    437      62.2505      0.00000
    438      62.4049      0.00000
    439      62.6345      0.00000
    440      62.6936      0.00000
    441      62.8159      0.00000
    442      63.0184      0.00000
    443      63.0990      0.00000
    444      63.2171      0.00000
    445      63.4642      0.00000
    446      63.5707      0.00000
    447      63.6301      0.00000
    448      63.7032      0.00000
    449      63.9556      0.00000
    450      64.0512      0.00000
    451      64.1630      0.00000
    452      64.2324      0.00000
    453      64.3161      0.00000
    454      64.5505      0.00000
    455      64.5909      0.00000
    456      64.7034      0.00000
    457      64.8426      0.00000
    458      64.9495      0.00000
    459      64.9886      0.00000
    460      65.0223      0.00000
    461      65.1722      0.00000
    462      65.5211      0.00000
    463      65.5305      0.00000
    464      65.6614      0.00000
    465      65.8453      0.00000
    466      66.0096      0.00000
    467      66.1888      0.00000
    468      66.2580      0.00000
    469      66.3874      0.00000
    470      66.5223      0.00000
    471      66.5955      0.00000
    472      66.6264      0.00000
    473      66.9463      0.00000
    474      67.0329      0.00000
    475      67.3158      0.00000
    476      67.5305      0.00000
    477      67.8832      0.00000
    478      67.9758      0.00000
    479      68.2161      0.00000
    480      68.4535      0.00000
    481      68.6711      0.00000
    482      68.9809      0.00000
    483      69.1287      0.00000
    484      69.3151      0.00000
    485      69.3360      0.00000
    486      69.3981      0.00000
    487      69.6571      0.00000
    488      69.8476      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
 -7.171   0.011  -0.011  -0.016   0.002  -7.398   0.011  -0.011
  0.011  -7.183  -0.003  -0.000   0.004   0.011  -7.409  -0.003
 -0.011  -0.003  -7.198   0.004   0.001  -0.011  -0.003  -7.424
 -0.016  -0.000   0.004  -7.180   0.003  -0.016  -0.000   0.004
  0.002   0.004   0.001   0.003  -7.169   0.002   0.004   0.001
 -7.398   0.011  -0.011  -0.016   0.002  -7.614   0.011  -0.011
  0.011  -7.409  -0.003  -0.000   0.004   0.011  -7.625  -0.003
 -0.011  -0.003  -7.424   0.004   0.001  -0.011  -0.003  -7.639
 -0.016  -0.000   0.004  -7.407   0.003  -0.016  -0.001   0.004
  0.002   0.004   0.001   0.003  -7.395   0.002   0.004   0.001
 -0.006   0.008   0.005  -0.006   0.000  -0.006   0.009   0.005
 -0.013   0.016   0.011  -0.012   0.000  -0.013   0.017   0.011
  0.020   0.015  -0.026   0.000  -0.039   0.020   0.015  -0.027
  0.000   0.024   0.011   0.010  -0.005   0.000   0.024   0.011
  0.031   0.000  -0.015   0.004   0.017   0.031   0.000  -0.016
  0.026   0.019  -0.033   0.000  -0.049   0.026   0.019  -0.033
  0.000   0.031   0.014   0.014  -0.006   0.000   0.031   0.015
  0.039   0.000  -0.020   0.006   0.022   0.039   0.000  -0.020
 total augmentation occupancy for first ion, spin component:           1
  2.313  -0.143  -0.310   0.250  -0.102  -3.379   0.158   0.405  -0.272   0.101  -0.251   0.020  -0.028   0.010  -0.055  -0.001
 -0.143   2.253  -0.008   0.355  -0.260   0.165  -3.318  -0.005  -0.354   0.295  -0.123  -0.001  -0.030  -0.046  -0.019   0.000
 -0.310  -0.008   2.232  -0.135  -0.028   0.397  -0.005  -3.291   0.147   0.072   0.092  -0.016  -0.028   0.018  -0.036   0.009
  0.250   0.355  -0.135   2.277  -0.171  -0.284  -0.358   0.142  -3.400   0.213   0.109   0.010   0.018  -0.087  -0.020  -0.001
 -0.102  -0.260  -0.028  -0.171   2.600   0.105   0.298   0.069   0.218  -3.585  -0.082  -0.002   0.004  -0.011   0.018   0.005
 -3.379   0.165   0.397  -0.284   0.105   5.326  -0.109  -0.624   0.208  -0.082   0.420  -0.024   0.049  -0.029   0.033   0.006
  0.158  -3.318  -0.005  -0.358   0.298  -0.109   5.328   0.075   0.312  -0.446   0.178   0.014   0.030   0.052  -0.024   0.006
  0.405  -0.005  -3.291   0.142   0.069  -0.624   0.075   5.212  -0.184  -0.097  -0.042   0.022   0.006  -0.014   0.029  -0.015
 -0.272  -0.354   0.147  -3.400   0.218   0.208   0.312  -0.184   5.488  -0.363  -0.136  -0.019  -0.027   0.087  -0.001   0.002
  0.101   0.295   0.072   0.213  -3.585  -0.082  -0.446  -0.097  -0.363   5.598   0.099  -0.001  -0.001   0.041  -0.000  -0.018
 -0.251  -0.123   0.092   0.109  -0.082   0.420   0.178  -0.042  -0.136   0.099   2.124  -0.092  -0.083  -0.004  -0.012   0.014
  0.020  -0.001  -0.016   0.010  -0.002  -0.024   0.014   0.022  -0.019  -0.001  -0.092   0.006  -0.002  -0.001  -0.000   0.000
 -0.028  -0.030  -0.028   0.018   0.004   0.049   0.030   0.006  -0.027  -0.001  -0.083  -0.002   0.280  -0.012  -0.012  -0.031
  0.010  -0.046   0.018  -0.087  -0.011  -0.029   0.052  -0.014   0.087   0.041  -0.004  -0.001  -0.012   0.274   0.024   0.001
 -0.055  -0.019  -0.036  -0.020   0.018   0.033  -0.024   0.029  -0.001  -0.000  -0.012  -0.000  -0.012   0.024   0.294   0.001
 -0.001   0.000   0.009  -0.001   0.005   0.006   0.006  -0.015   0.002  -0.018   0.014   0.000  -0.031   0.001   0.001   0.004
  0.000   0.002  -0.007   0.009   0.001   0.002   0.002   0.010  -0.009  -0.008   0.002   0.000   0.002  -0.030  -0.004  -0.000
 -0.001   0.003   0.009   0.004  -0.008   0.011   0.001  -0.014  -0.003   0.011   0.006  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.369E+02 0.942E+02 0.348E+02   -.376E+02 -.961E+02 -.356E+02   0.126E+01 0.221E+01 0.529E-01   0.536E-03 0.408E-03 -.118E-02
   0.122E+02 -.913E+02 0.637E+02   -.118E+02 0.914E+02 -.634E+02   0.268E+00 -.221E+00 -.880E+00   -.395E-02 -.719E-02 -.209E-02
   0.198E+02 -.101E+03 -.418E+02   -.189E+02 0.101E+03 0.428E+02   -.137E-02 0.629E+00 0.149E+00   -.476E-02 -.285E-02 0.186E-02
   -.604E+02 -.926E+02 -.447E+02   0.637E+02 0.940E+02 0.434E+02   -.212E+01 -.192E+01 0.757E+00   0.148E-02 0.525E-03 0.556E-03
   0.167E+02 -.576E+02 0.385E+02   -.159E+02 0.562E+02 -.373E+02   -.969E+00 0.764E+00 -.132E+01   0.774E-02 0.141E-01 0.416E-02
   0.515E+02 -.253E+02 -.436E+02   -.552E+02 0.248E+02 0.451E+02   0.161E+01 0.124E+01 -.112E+01   0.842E-02 0.829E-02 -.732E-02
   -.316E+02 0.152E+03 -.600E+02   0.301E+02 -.151E+03 0.582E+02   0.701E+00 -.346E+00 0.169E+01   0.103E-01 0.874E-02 0.124E-01
   0.541E+00 -.416E+02 0.289E+02   -.216E+01 0.390E+02 -.300E+02   0.457E+00 0.217E+01 0.117E+01   -.890E-02 0.516E-02 0.444E-02
   0.102E+02 0.724E+02 -.269E+02   -.105E+02 -.726E+02 0.276E+02   0.140E+01 0.385E-01 -.164E+01   -.451E-02 0.237E-02 0.537E-02
   0.507E+01 0.755E+01 -.197E+01   -.488E+01 -.709E+01 0.312E+00   -.143E+00 -.453E+00 0.484E+00   0.151E-02 -.405E-02 -.368E-02
   -.607E+01 -.757E+02 0.216E+02   0.677E+01 0.751E+02 -.195E+02   -.142E+01 0.144E+01 0.209E+00   0.254E-02 -.295E-02 -.406E-02
   -.306E+02 0.203E+02 -.355E+02   0.303E+02 -.204E+02 0.349E+02   -.278E+00 0.966E-01 0.218E-01   -.186E-02 -.287E-02 -.328E-03
   -.197E+02 0.556E+02 0.218E+02   0.198E+02 -.549E+02 -.218E+02   0.214E+00 -.119E+01 0.758E+00   -.540E-02 -.236E-02 -.352E-03
   0.121E+02 0.376E+02 0.195E+02   -.124E+02 -.375E+02 -.194E+02   0.874E+00 -.986E+00 0.941E+00   -.693E-02 0.556E-02 -.420E-02
   -.353E+00 -.346E+02 -.654E+01   0.149E+00 0.354E+02 0.685E+01   0.504E+00 -.953E-01 -.296E-01   0.518E-02 -.645E-02 0.546E-02
   -.182E+02 0.773E+02 0.310E+02   0.185E+02 -.771E+02 -.320E+02   -.475E+00 0.181E+00 0.113E+00   0.731E-02 0.420E-02 -.603E-02
 -----------------------------------------------------------------------------------------------
   -.189E+01 -.357E+01 -.136E+01   0.888E-13 -.142E-12 0.711E-14   0.188E+01 0.355E+01 0.136E+01   0.867E-02 0.206E-01 0.496E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23716      4.30454      5.95597         0.569045      0.299082     -0.685486
      5.33233      1.73152      5.61384         0.632716     -0.087400     -0.629795
      4.97168      1.31397      2.21617         0.922760     -0.132912      1.127858
      2.39031      0.43861      2.63063         1.165583     -0.478112     -0.579098
      0.42451      0.10405      0.34368        -0.192258     -0.606342     -0.129996
      0.24292      6.29808      3.56202        -2.054801      0.762055      0.313385
      1.95246      4.62081      1.62827        -0.725540      0.236095     -0.166559
      3.77510      0.08916      0.29496        -1.169913     -0.415892      0.042037
      5.12232      4.55597      1.86173         1.134522     -0.130772     -0.992851
      6.41825      3.04041      3.64746         0.041327      0.006826     -1.180675
      2.29149      1.39148      4.92198        -0.723940      0.822047      2.297706
      3.24036      3.00498      3.12677        -0.620372      0.015300     -0.581983
      3.67486      3.51192      6.19053         0.324818     -0.506177      0.759428
      4.28091      5.65845      4.17573         0.584886     -0.902440      1.036263
      1.14203      2.34992      0.98197         0.304127      0.737169      0.283143
      2.02552      4.79152      4.92123        -0.191293      0.380769     -0.913492
 -----------------------------------------------------------------------------------
    total drift:                                0.001667     -0.000705     -0.000114


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.94848625 eV

  energy  without entropy=     -176.95250268  energy(sigma->0) =     -176.94982506
 
 d Force = 0.1351819E-01[ 0.469E-02, 0.223E-01]  d Energy = 0.1360510E-01-0.869E-04
 d Force = 0.1911505E+01[ 0.185E+01, 0.198E+01]  d Ewald  = 0.1911553E+01-0.477E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9957

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.948486  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.397357 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.983
     LOOP+:  cpu time    3.42: real time    3.43


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


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

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4423048E-02  (-0.1237501E-03)
 number of electron     112.0000066 magnetization 
 augmentation part       25.2311804 magnetization 

 Broyden mixing:
  rms(total) = 0.27389E-02    rms(broyden)= 0.27355E-02
  rms(prec ) = 0.29101E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6482.74979962
  -Hartree energ DENC   =      -996.70370137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.94239929
  PAW double counting   =     15348.23975890   -14496.06188582
  entropy T*S    EENTRO =         0.00401909
  eigenvalues    EBANDS =      -259.07003194
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.95290958 eV

  energy without entropy =     -176.95692868  energy(sigma->0) =     -176.95424928


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




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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3073449E-03  (-0.3479569E-03)
 number of electron     112.0000066 magnetization 
 augmentation part       25.2311965 magnetization 

 Broyden mixing:
  rms(total) = 0.17878E-02    rms(broyden)= 0.17858E-02
  rms(prec ) = 0.21093E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2170
  1.2170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6482.74979962
  -Hartree energ DENC   =      -996.71416238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.94197621
  PAW double counting   =     15348.49986093   -14496.32122390
  entropy T*S    EENTRO =         0.00401897
  eigenvalues    EBANDS =      -259.06106518
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.95321693 eV

  energy without entropy =     -176.95723589  energy(sigma->0) =     -176.95455658


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.61

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.5022246E-05  (-0.7410891E-05)
 number of electron     112.0000066 magnetization 
 augmentation part       25.2311965 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6482.74979962
  -Hartree energ DENC   =      -996.70483479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.94240990
  PAW double counting   =     15348.54512754   -14496.36688455
  entropy T*S    EENTRO =         0.00401910
  eigenvalues    EBANDS =      -259.06956016
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.95321191 eV

  energy without entropy =     -176.95723101  energy(sigma->0) =     -176.95455161


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




 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 -36.3300       2 -36.5639       3 -36.5818       4 -36.2523       5 -33.8785
       6 -33.8813       7 -33.7191       8 -34.1273       9 -34.7388      10 -35.1887
      11 -34.7211      12 -34.3077      13 -38.8733      14 -38.8096      15 -38.7444
      16 -38.9420
 
 
 
 E-fermi :   6.3755     XC(G=0): -12.6582     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6670      2.00000
      2     -24.5228      2.00000
      3     -24.4738      2.00000
      4     -24.4541      2.00000
      5     -24.4326      2.00000
      6     -24.3779      2.00000
      7     -24.2792      2.00000
      8     -24.2165      2.00000
      9     -24.1700      2.00000
     10     -24.1257      2.00000
     11     -24.0449      2.00000
     12     -23.8195      2.00000
     13      -1.3921      2.00000
     14       1.2393      2.00000
     15       1.4277      2.00000
     16       1.6577      2.00000
     17       1.7429      2.00000
     18       1.8416      2.00000
     19       1.9348      2.00000
     20       2.2340      2.00000
     21       2.2596      2.00000
     22       2.3459      2.00000
     23       2.4412      2.00000
     24       2.6244      2.00000
     25       2.7503      2.00000
     26       2.8971      2.00000
     27       2.9575      2.00000
     28       3.0251      2.00000
     29       3.1619      2.00000
     30       3.2894      2.00000
     31       3.4030      2.00000
     32       3.4922      2.00000
     33       3.6435      2.00000
     34       3.7421      2.00000
     35       3.7588      2.00000
     36       3.8895      2.00000
     37       3.9198      2.00000
     38       4.1047      2.00000
     39       4.2622      2.00000
     40       4.2966      2.00000
     41       4.4055      2.00000
     42       4.5166      2.00000
     43       4.6693      2.00000
     44       4.7504      2.00000
     45       4.9699      2.00000
     46       5.0617      2.00000
     47       5.1222      2.00000
     48       5.2713      2.00000
     49       5.4049      2.00000
     50       5.5327      2.00000
     51       5.5589      2.00000
     52       5.5994      2.00000
     53       5.8167      2.00000
     54       5.9370      2.00000
     55       6.1646      2.00013
     56       6.3175      1.99987
     57       6.8701     -0.00000
     58       7.1729     -0.00000
     59       7.1888     -0.00000
     60       7.2967     -0.00000
     61       7.3463     -0.00000
     62       7.6030     -0.00000
     63       7.7306     -0.00000
     64       7.7858     -0.00000
     65       7.9597     -0.00000
     66       7.9781     -0.00000
     67       8.0045     -0.00000
     68       8.1597     -0.00000
     69       8.3213      0.00000
     70       8.3984      0.00000
     71       8.5733      0.00000
     72       8.6530      0.00000
     73       8.8291      0.00000
     74       8.8963      0.00000
     75       9.2043      0.00000
     76       9.2373      0.00000
     77       9.3282      0.00000
     78       9.4260      0.00000
     79       9.6108      0.00000
     80       9.7180      0.00000
     81       9.7816      0.00000
     82       9.8059      0.00000
     83       9.9153      0.00000
     84       9.9641      0.00000
     85      10.2495      0.00000
     86      10.3184      0.00000
     87      10.3810      0.00000
     88      10.5331      0.00000
     89      10.6616      0.00000
     90      10.7224      0.00000
     91      10.8590      0.00000
     92      10.9972      0.00000
     93      11.1165      0.00000
     94      11.1681      0.00000
     95      11.2953      0.00000
     96      11.3114      0.00000
     97      11.4274      0.00000
     98      11.6990      0.00000
     99      11.8620      0.00000
    100      11.9098      0.00000
    101      12.0533      0.00000
    102      12.3481      0.00000
    103      12.6610      0.00000
    104      12.8067      0.00000
    105      13.2542      0.00000
    106      14.7577      0.00000
    107      15.1408      0.00000
    108      15.6839      0.00000
    109      16.2871      0.00000
    110      16.3011      0.00000
    111      16.6555      0.00000
    112      16.9124      0.00000
    113      17.3426      0.00000
    114      17.5725      0.00000
    115      17.6791      0.00000
    116      17.8486      0.00000
    117      18.0766      0.00000
    118      18.3533      0.00000
    119      18.9292      0.00000
    120      19.0988      0.00000
    121      19.2958      0.00000
    122      19.4525      0.00000
    123      19.5592      0.00000
    124      19.7732      0.00000
    125      19.8240      0.00000
    126      20.2967      0.00000
    127      20.3260      0.00000
    128      20.4589      0.00000
    129      20.6020      0.00000
    130      20.7764      0.00000
    131      20.8238      0.00000
    132      20.9504      0.00000
    133      21.0041      0.00000
    134      21.4876      0.00000
    135      21.6811      0.00000
    136      21.9555      0.00000
    137      21.9888      0.00000
    138      22.2387      0.00000
    139      22.2705      0.00000
    140      22.4286      0.00000
    141      22.7170      0.00000
    142      22.8509      0.00000
    143      23.0705      0.00000
    144      23.3099      0.00000
    145      23.4198      0.00000
    146      23.5723      0.00000
    147      23.7113      0.00000
    148      23.8066      0.00000
    149      24.2174      0.00000
    150      24.2841      0.00000
    151      24.6683      0.00000
    152      24.8199      0.00000
    153      24.9077      0.00000
    154      25.2773      0.00000
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    442      63.0149      0.00000
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    446      63.5699      0.00000
    447      63.6422      0.00000
    448      63.6988      0.00000
    449      63.9415      0.00000
    450      64.0523      0.00000
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    454      64.5455      0.00000
    455      64.5997      0.00000
    456      64.7139      0.00000
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    459      64.9758      0.00000
    460      65.0344      0.00000
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    479      68.2198      0.00000
    480      68.4427      0.00000
    481      68.6723      0.00000
    482      68.9671      0.00000
    483      69.1489      0.00000
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    485      69.3597      0.00000
    486      69.4495      0.00000
    487      69.6532      0.00000
    488      69.8628      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.169   0.011  -0.011  -0.016   0.002  -7.396   0.010  -0.010
  0.011  -7.181  -0.003  -0.000   0.004   0.010  -7.407  -0.003
 -0.011  -0.003  -7.195   0.004   0.001  -0.010  -0.003  -7.421
 -0.016  -0.000   0.004  -7.178   0.003  -0.016  -0.000   0.004
  0.002   0.004   0.001   0.003  -7.167   0.002   0.004   0.001
 -7.396   0.010  -0.010  -0.016   0.002  -7.612   0.010  -0.010
  0.010  -7.407  -0.003  -0.000   0.004   0.010  -7.623  -0.003
 -0.010  -0.003  -7.421   0.004   0.001  -0.010  -0.003  -7.637
 -0.016  -0.000   0.004  -7.404   0.003  -0.016  -0.001   0.004
  0.002   0.004   0.001   0.003  -7.393   0.002   0.004   0.001
 -0.006   0.008   0.005  -0.006  -0.000  -0.006   0.009   0.005
 -0.013   0.016   0.010  -0.012  -0.000  -0.013   0.017   0.010
  0.021   0.013  -0.026   0.000  -0.039   0.021   0.013  -0.027
  0.000   0.024   0.009   0.011  -0.005   0.000   0.024   0.009
  0.031   0.000  -0.016   0.002   0.018   0.031   0.000  -0.016
  0.027   0.016  -0.033   0.001  -0.048   0.027   0.016  -0.033
  0.001   0.030   0.011   0.015  -0.007   0.001   0.030   0.011
  0.039   0.001  -0.020   0.003   0.024   0.039   0.001  -0.021
 total augmentation occupancy for first ion, spin component:           1
  2.324  -0.142  -0.312   0.256  -0.107  -3.394   0.156   0.407  -0.280   0.106  -0.251   0.019  -0.028   0.011  -0.055  -0.001
 -0.142   2.251  -0.012   0.356  -0.260   0.163  -3.311  -0.000  -0.353   0.293  -0.121  -0.001  -0.026  -0.049  -0.019   0.000
 -0.312  -0.012   2.236  -0.142  -0.029   0.400  -0.001  -3.297   0.156   0.071   0.094  -0.016  -0.029   0.020  -0.035   0.010
  0.256   0.356  -0.142   2.289  -0.168  -0.292  -0.357   0.151  -3.413   0.210   0.113   0.010   0.017  -0.086  -0.018  -0.001
 -0.107  -0.260  -0.029  -0.168   2.601   0.109   0.296   0.068   0.213  -3.591  -0.085  -0.002   0.004  -0.010   0.019   0.005
 -3.394   0.163   0.400  -0.292   0.109   5.347  -0.108  -0.627   0.215  -0.086   0.418  -0.023   0.049  -0.028   0.032   0.006
  0.156  -3.311  -0.001  -0.357   0.296  -0.108   5.320   0.070   0.309  -0.443   0.176   0.014   0.027   0.053  -0.022   0.006
  0.407  -0.000  -3.297   0.151   0.068  -0.627   0.070   5.220  -0.192  -0.097  -0.045   0.022   0.007  -0.017   0.028  -0.016
 -0.280  -0.353   0.156  -3.413   0.213   0.215   0.309  -0.192   5.503  -0.360  -0.138  -0.019  -0.026   0.084  -0.004   0.002
  0.106   0.293   0.071   0.210  -3.591  -0.086  -0.443  -0.097  -0.360   5.606   0.101  -0.002  -0.003   0.041  -0.000  -0.018
 -0.251  -0.121   0.094   0.113  -0.085   0.418   0.176  -0.045  -0.138   0.101   2.124  -0.093  -0.084  -0.006  -0.013   0.014
  0.019  -0.001  -0.016   0.010  -0.002  -0.023   0.014   0.022  -0.019  -0.002  -0.093   0.006  -0.002  -0.001  -0.000   0.000
 -0.028  -0.026  -0.029   0.017   0.004   0.049   0.027   0.007  -0.026  -0.003  -0.084  -0.002   0.282  -0.012  -0.012  -0.032
  0.011  -0.049   0.020  -0.086  -0.010  -0.028   0.053  -0.017   0.084   0.041  -0.006  -0.001  -0.012   0.274   0.024   0.001
 -0.055  -0.019  -0.035  -0.018   0.019   0.032  -0.022   0.028  -0.004  -0.000  -0.013  -0.000  -0.012   0.024   0.294   0.001
 -0.001   0.000   0.010  -0.001   0.005   0.006   0.006  -0.016   0.002  -0.018   0.014   0.000  -0.032   0.001   0.001   0.004
  0.000   0.003  -0.006   0.009   0.001   0.002   0.002   0.009  -0.008  -0.008   0.002   0.000   0.002  -0.030  -0.004  -0.000
 -0.001   0.003   0.009   0.004  -0.008   0.012   0.001  -0.014  -0.004   0.012   0.006  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.363E+02 0.943E+02 0.338E+02   -.371E+02 -.962E+02 -.344E+02   0.135E+01 0.224E+01 0.292E-01   -.291E-02 -.584E-02 -.214E-03
   0.118E+02 -.912E+02 0.632E+02   -.114E+02 0.913E+02 -.630E+02   0.265E+00 -.274E+00 -.877E+00   0.457E-02 0.767E-02 -.140E-02
   0.195E+02 -.102E+03 -.404E+02   -.186E+02 0.101E+03 0.413E+02   0.194E-01 0.695E+00 0.129E+00   0.475E-02 0.486E-02 0.970E-03
   -.592E+02 -.911E+02 -.429E+02   0.624E+02 0.923E+02 0.413E+02   -.217E+01 -.188E+01 0.695E+00   -.237E-02 0.249E-02 0.170E-02
   0.156E+02 -.573E+02 0.378E+02   -.148E+02 0.558E+02 -.365E+02   -.926E+00 0.846E+00 -.128E+01   -.971E-02 0.117E-04 -.112E-01
   0.494E+02 -.251E+02 -.438E+02   -.527E+02 0.245E+02 0.453E+02   0.148E+01 0.126E+01 -.106E+01   -.115E-01 -.193E-02 0.132E-01
   -.307E+02 0.151E+03 -.607E+02   0.293E+02 -.150E+03 0.590E+02   0.669E+00 -.343E+00 0.160E+01   -.832E-02 -.136E-01 -.339E-02
   0.154E+01 -.417E+02 0.281E+02   -.318E+01 0.391E+02 -.292E+02   0.440E+00 0.224E+01 0.115E+01   0.120E-01 0.154E-02 -.987E-02
   0.997E+01 0.731E+02 -.262E+02   -.102E+02 -.732E+02 0.268E+02   0.140E+01 -.204E-02 -.171E+01   0.339E-02 -.428E-02 -.278E-02
   0.481E+01 0.795E+01 -.136E+01   -.462E+01 -.749E+01 -.287E+00   -.155E+00 -.523E+00 0.462E+00   -.259E-02 0.986E-03 0.569E-02
   -.611E+01 -.756E+02 0.207E+02   0.677E+01 0.750E+02 -.185E+02   -.133E+01 0.139E+01 0.169E+00   -.136E-02 0.488E-02 0.149E-02
   -.301E+02 0.184E+02 -.350E+02   0.297E+02 -.184E+02 0.344E+02   -.223E+00 0.252E+00 0.963E-01   0.188E-02 0.147E-02 0.240E-02
   -.195E+02 0.560E+02 0.214E+02   0.195E+02 -.553E+02 -.214E+02   0.194E+00 -.122E+01 0.830E+00   0.794E-02 -.309E-02 -.270E-02
   0.132E+02 0.384E+02 0.191E+02   -.135E+02 -.383E+02 -.189E+02   0.810E+00 -.981E+00 0.944E+00   0.688E-02 -.361E-02 0.344E-02
   -.431E+00 -.355E+02 -.689E+01   0.269E+00 0.364E+02 0.723E+01   0.445E+00 -.124E+00 0.166E-01   -.607E-02 0.498E-02 -.516E-02
   -.178E+02 0.768E+02 0.319E+02   0.181E+02 -.766E+02 -.330E+02   -.491E+00 0.188E+00 0.589E-01   -.474E-02 -.592E-02 0.258E-02
 -----------------------------------------------------------------------------------------------
   -.177E+01 -.375E+01 -.124E+01   0.426E-13 0.711E-13 0.000E+00   0.178E+01 0.376E+01 0.124E+01   -.822E-02 -.933E-02 -.519E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23835      4.30660      5.94810         0.591489      0.336417     -0.604077
      5.32506      1.73509      5.61654         0.678821     -0.173971     -0.679335
      4.96794      1.31190      2.22119         0.920307     -0.096725      1.037526
      2.39623      0.44879      2.64427         1.026419     -0.700263     -0.851981
      0.42316      0.10623      0.33867        -0.188975     -0.625439     -0.035232
      0.23740      6.30166      3.55283        -1.859417      0.714840      0.448671
      1.95665      4.62570      1.62827        -0.722661      0.200248     -0.179023
      3.77782      0.08412      0.29227        -1.189404     -0.360465      0.083503
      5.12444      4.55491      1.86482         1.115524     -0.175295     -1.120723
      6.41945      3.04356      3.64769         0.035033     -0.063980     -1.174729
      2.28526      1.39144      4.92370        -0.663680      0.790252      2.370402
      3.23686      2.99544      3.12758        -0.586991      0.328082     -0.550311
      3.67673      3.51436      6.19155         0.276670     -0.491870      0.824762
      4.28497      5.65464      4.17370         0.481497     -0.904806      1.086587
      1.14486      2.34886      0.97596         0.276744      0.821405      0.359496
      2.02508      4.79135      4.92391        -0.187681      0.403513     -1.019382
 -----------------------------------------------------------------------------------
    total drift:                                0.003695      0.001943     -0.003845


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.95321191 eV

  energy  without entropy=     -176.95723101  energy(sigma->0) =     -176.95455161
 
 d Force = 0.4659767E-02[-0.415E-02, 0.135E-01]  d Energy = 0.4725657E-02-0.659E-04
 d Force = 0.1793667E+01[ 0.173E+01, 0.186E+01]  d Ewald  = 0.1793740E+01-0.731E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9985

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.953212  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.402082 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time    3.34: real time    3.37


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.31: real time    1.31
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.4182619E-02  (-0.3775166E-04)
 number of electron     112.0000073 magnetization 
 augmentation part       25.2324425 magnetization 

 Broyden mixing:
  rms(total) = 0.24813E-02    rms(broyden)= 0.24785E-02
  rms(prec ) = 0.26857E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6484.40716899
  -Hartree energ DENC   =      -994.85561403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.96767136
  PAW double counting   =     15341.03478415   -14488.87543977
  entropy T*S    EENTRO =         0.00402502
  eigenvalues    EBANDS =      -259.21307981
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.94903431 eV

  energy without entropy =     -176.95305933  energy(sigma->0) =     -176.95037598


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




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


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

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.1349080E-03  (-0.1748865E-03)
 number of electron     112.0000073 magnetization 
 augmentation part       25.2324458 magnetization 

 Broyden mixing:
  rms(total) = 0.16347E-02    rms(broyden)= 0.16328E-02
  rms(prec ) = 0.20033E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3028
  1.3028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6484.40716899
  -Hartree energ DENC   =      -994.87005480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.96699667
  PAW double counting   =     15341.03228378   -14488.87215692
  entropy T*S    EENTRO =         0.00402504
  eigenvalues    EBANDS =      -259.20023112
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.94916922 eV

  energy without entropy =     -176.95319426  energy(sigma->0) =     -176.95051090


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  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    0.60: real time    0.60

 eigenvalue-minimisations  :   742
 total energy-change (2. order) : 0.1370579E-05  (-0.4217813E-05)
 number of electron     112.0000073 magnetization 
 augmentation part       25.2324458 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6484.40716899
  -Hartree energ DENC   =      -994.85911952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.96753332
  PAW double counting   =     15340.94523264   -14488.78548303
  entropy T*S    EENTRO =         0.00402508
  eigenvalues    EBANDS =      -259.21025118
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.94916785 eV

  energy without entropy =     -176.95319293  energy(sigma->0) =     -176.95050954


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




 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 -36.3237       2 -36.5645       3 -36.5811       4 -36.2466       5 -33.8802
       6 -33.8781       7 -33.7369       8 -34.1339       9 -34.7371      10 -35.1880
      11 -34.7097      12 -34.3118      13 -38.8644      14 -38.8043      15 -38.7492
      16 -38.9429
 
 
 
 E-fermi :   6.3752     XC(G=0): -12.6579     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6719      2.00000
      2     -24.5287      2.00000
      3     -24.4745      2.00000
      4     -24.4588      2.00000
      5     -24.4336      2.00000
      6     -24.3760      2.00000
      7     -24.2860      2.00000
      8     -24.2187      2.00000
      9     -24.1718      2.00000
     10     -24.1267      2.00000
     11     -24.0533      2.00000
     12     -23.8283      2.00000
     13      -1.3913      2.00000
     14       1.2391      2.00000
     15       1.4208      2.00000
     16       1.6631      2.00000
     17       1.7450      2.00000
     18       1.8438      2.00000
     19       1.9344      2.00000
     20       2.2356      2.00000
     21       2.2579      2.00000
     22       2.3479      2.00000
     23       2.4397      2.00000
     24       2.6236      2.00000
     25       2.7438      2.00000
     26       2.8984      2.00000
     27       2.9612      2.00000
     28       3.0340      2.00000
     29       3.1636      2.00000
     30       3.2961      2.00000
     31       3.3992      2.00000
     32       3.4852      2.00000
     33       3.6487      2.00000
     34       3.7374      2.00000
     35       3.7537      2.00000
     36       3.8945      2.00000
     37       3.9029      2.00000
     38       4.1044      2.00000
     39       4.2624      2.00000
     40       4.2949      2.00000
     41       4.3878      2.00000
     42       4.5171      2.00000
     43       4.6740      2.00000
     44       4.7591      2.00000
     45       4.9687      2.00000
     46       5.0691      2.00000
     47       5.1101      2.00000
     48       5.2634      2.00000
     49       5.4112      2.00000
     50       5.5219      2.00000
     51       5.5493      2.00000
     52       5.6064      2.00000
     53       5.8136      2.00000
     54       5.9469      2.00000
     55       6.1675      2.00017
     56       6.3172      1.99983
     57       6.8719     -0.00000
     58       7.1585     -0.00000
     59       7.1840     -0.00000
     60       7.2993     -0.00000
     61       7.3631     -0.00000
     62       7.6073     -0.00000
     63       7.7375     -0.00000
     64       7.7895     -0.00000
     65       7.9477     -0.00000
     66       7.9868     -0.00000
     67       8.0087     -0.00000
     68       8.1577     -0.00000
     69       8.3105      0.00000
     70       8.4056      0.00000
     71       8.5678      0.00000
     72       8.6588      0.00000
     73       8.8335      0.00000
     74       8.9056      0.00000
     75       9.2014      0.00000
     76       9.2549      0.00000
     77       9.3253      0.00000
     78       9.4278      0.00000
     79       9.6080      0.00000
     80       9.7166      0.00000
     81       9.7847      0.00000
     82       9.8098      0.00000
     83       9.9067      0.00000
     84       9.9503      0.00000
     85      10.2322      0.00000
     86      10.3168      0.00000
     87      10.3696      0.00000
     88      10.5224      0.00000
     89      10.6571      0.00000
     90      10.7418      0.00000
     91      10.8485      0.00000
     92      10.9960      0.00000
     93      11.1382      0.00000
     94      11.1643      0.00000
     95      11.2941      0.00000
     96      11.3191      0.00000
     97      11.4347      0.00000
     98      11.6990      0.00000
     99      11.8786      0.00000
    100      11.9122      0.00000
    101      12.0608      0.00000
    102      12.3414      0.00000
    103      12.6584      0.00000
    104      12.8125      0.00000
    105      13.2606      0.00000
    106      14.7662      0.00000
    107      15.1392      0.00000
    108      15.6833      0.00000
    109      16.2875      0.00000
    110      16.3024      0.00000
    111      16.6540      0.00000
    112      16.9085      0.00000
    113      17.3305      0.00000
    114      17.5770      0.00000
    115      17.6659      0.00000
    116      17.8274      0.00000
    117      18.0907      0.00000
    118      18.3392      0.00000
    119      18.9400      0.00000
    120      19.1075      0.00000
    121      19.3056      0.00000
    122      19.4482      0.00000
    123      19.5688      0.00000
    124      19.7695      0.00000
    125      19.8196      0.00000
    126      20.2979      0.00000
    127      20.3401      0.00000
    128      20.4567      0.00000
    129      20.5869      0.00000
    130      20.7737      0.00000
    131      20.8200      0.00000
    132      20.9564      0.00000
    133      21.0030      0.00000
    134      21.4960      0.00000
    135      21.6788      0.00000
    136      21.9414      0.00000
    137      22.0130      0.00000
    138      22.2374      0.00000
    139      22.2846      0.00000
    140      22.4446      0.00000
    141      22.7049      0.00000
    142      22.8479      0.00000
    143      23.0678      0.00000
    144      23.2978      0.00000
    145      23.4251      0.00000
    146      23.5775      0.00000
    147      23.7285      0.00000
    148      23.7931      0.00000
    149      24.2144      0.00000
    150      24.2762      0.00000
    151      24.6713      0.00000
    152      24.8152      0.00000
    153      24.9243      0.00000
    154      25.2695      0.00000
    155      25.5158      0.00000
    156      25.6308      0.00000
    157      25.7643      0.00000
    158      25.8314      0.00000
    159      25.9545      0.00000
    160      26.3314      0.00000
    161      26.4256      0.00000
    162      26.6970      0.00000
    163      26.9664      0.00000
    164      27.1750      0.00000
    165      27.2881      0.00000
    166      27.5297      0.00000
    167      27.7964      0.00000
    168      28.0833      0.00000
    169      28.3070      0.00000
    170      28.3451      0.00000
    171      28.4470      0.00000
    172      28.5074      0.00000
    173      28.6106      0.00000
    174      29.2691      0.00000
    175      29.3331      0.00000
    176      29.4268      0.00000
    177      29.5302      0.00000
    178      29.7188      0.00000
    179      30.0155      0.00000
    180      30.3757      0.00000
    181      30.4479      0.00000
    182      30.7141      0.00000
    183      30.9637      0.00000
    184      31.1313      0.00000
    185      31.2426      0.00000
    186      31.4011      0.00000
    187      31.4348      0.00000
    188      31.5568      0.00000
    189      31.9390      0.00000
    190      32.1097      0.00000
    191      32.3140      0.00000
    192      32.5913      0.00000
    193      32.6264      0.00000
    194      32.8866      0.00000
    195      32.9495      0.00000
    196      33.0616      0.00000
    197      33.2016      0.00000
    198      33.4895      0.00000
    199      33.6155      0.00000
    200      33.6507      0.00000
    201      33.7360      0.00000
    202      34.2174      0.00000
    203      34.2811      0.00000
    204      34.3552      0.00000
    205      34.3647      0.00000
    206      34.4530      0.00000
    207      34.6135      0.00000
    208      34.6877      0.00000
    209      34.7354      0.00000
    210      34.8098      0.00000
    211      35.0187      0.00000
    212      35.1503      0.00000
    213      35.2864      0.00000
    214      35.4608      0.00000
    215      35.7508      0.00000
    216      35.7659      0.00000
    217      36.0253      0.00000
    218      36.0445      0.00000
    219      36.3650      0.00000
    220      36.5073      0.00000
    221      36.7071      0.00000
    222      36.8132      0.00000
    223      36.9985      0.00000
    224      37.1025      0.00000
    225      37.2312      0.00000
    226      37.3627      0.00000
    227      37.4877      0.00000
    228      37.6612      0.00000
    229      37.7484      0.00000
    230      37.9147      0.00000
    231      38.0062      0.00000
    232      38.1782      0.00000
    233      38.2982      0.00000
    234      38.3474      0.00000
    235      38.5080      0.00000
    236      38.6300      0.00000
    237      38.8440      0.00000
    238      38.9754      0.00000
    239      39.0684      0.00000
    240      39.3329      0.00000
    241      39.3962      0.00000
    242      39.4574      0.00000
    243      39.5797      0.00000
    244      39.6942      0.00000
    245      39.8848      0.00000
    246      40.0136      0.00000
    247      40.3124      0.00000
    248      40.4223      0.00000
    249      40.5658      0.00000
    250      40.6817      0.00000
    251      40.8077      0.00000
    252      40.8427      0.00000
    253      40.9672      0.00000
    254      41.2024      0.00000
    255      41.2827      0.00000
    256      41.4682      0.00000
    257      41.5052      0.00000
    258      41.5216      0.00000
    259      41.5776      0.00000
    260      41.6024      0.00000
    261      41.6118      0.00000
    262      41.6562      0.00000
    263      41.6752      0.00000
    264      41.6881      0.00000
    265      41.7091      0.00000
    266      41.7453      0.00000
    267      41.7628      0.00000
    268      41.7882      0.00000
    269      41.8157      0.00000
    270      41.8495      0.00000
    271      41.8862      0.00000
    272      41.9058      0.00000
    273      41.9454      0.00000
    274      41.9611      0.00000
    275      41.9935      0.00000
    276      42.0125      0.00000
    277      42.0693      0.00000
    278      42.0985      0.00000
    279      42.1616      0.00000
    280      42.1916      0.00000
    281      42.2662      0.00000
    282      42.3032      0.00000
    283      42.3148      0.00000
    284      42.3353      0.00000
    285      42.4029      0.00000
    286      42.5374      0.00000
    287      42.5652      0.00000
    288      42.5801      0.00000
    289      42.6782      0.00000
    290      42.7722      0.00000
    291      42.9602      0.00000
    292      43.0653      0.00000
    293      43.1030      0.00000
    294      43.2101      0.00000
    295      43.3271      0.00000
    296      43.5811      0.00000
    297      43.7943      0.00000
    298      43.9298      0.00000
    299      44.2240      0.00000
    300      44.3475      0.00000
    301      44.5317      0.00000
    302      44.6050      0.00000
    303      44.6773      0.00000
    304      44.7897      0.00000
    305      44.8362      0.00000
    306      45.1425      0.00000
    307      45.2863      0.00000
    308      45.5567      0.00000
    309      45.6284      0.00000
    310      45.9179      0.00000
    311      45.9460      0.00000
    312      45.9865      0.00000
    313      46.1506      0.00000
    314      46.3860      0.00000
    315      46.5287      0.00000
    316      46.7324      0.00000
    317      46.8244      0.00000
    318      46.9296      0.00000
    319      47.1282      0.00000
    320      47.2010      0.00000
    321      47.2915      0.00000
    322      47.3385      0.00000
    323      47.3875      0.00000
    324      47.5666      0.00000
    325      47.5987      0.00000
    326      47.6238      0.00000
    327      47.6597      0.00000
    328      47.7154      0.00000
    329      47.7704      0.00000
    330      47.8225      0.00000
    331      47.8325      0.00000
    332      47.8534      0.00000
    333      47.8912      0.00000
    334      48.0650      0.00000
    335      48.1300      0.00000
    336      48.2243      0.00000
    337      48.3678      0.00000
    338      48.4021      0.00000
    339      48.5061      0.00000
    340      48.8645      0.00000
    341      49.0155      0.00000
    342      49.1381      0.00000
    343      49.3087      0.00000
    344      49.4331      0.00000
    345      49.5356      0.00000
    346      49.6976      0.00000
    347      49.8367      0.00000
    348      49.9691      0.00000
    349      50.1338      0.00000
    350      50.1953      0.00000
    351      50.4061      0.00000
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    396      56.7316      0.00000
    397      56.8774      0.00000
    398      57.1366      0.00000
    399      57.2789      0.00000
    400      57.3220      0.00000
    401      57.5691      0.00000
    402      57.6926      0.00000
    403      57.7678      0.00000
    404      57.8088      0.00000
    405      58.0214      0.00000
    406      58.1707      0.00000
    407      58.3298      0.00000
    408      58.3725      0.00000
    409      58.4592      0.00000
    410      58.5954      0.00000
    411      58.7348      0.00000
    412      58.9153      0.00000
    413      58.9779      0.00000
    414      59.0705      0.00000
    415      59.2803      0.00000
    416      59.4479      0.00000
    417      59.5881      0.00000
    418      59.6736      0.00000
    419      59.7785      0.00000
    420      59.8828      0.00000
    421      60.0798      0.00000
    422      60.1670      0.00000
    423      60.3357      0.00000
    424      60.4458      0.00000
    425      60.5547      0.00000
    426      60.5920      0.00000
    427      60.9234      0.00000
    428      61.1388      0.00000
    429      61.3276      0.00000
    430      61.4122      0.00000
    431      61.4784      0.00000
    432      61.6028      0.00000
    433      61.6313      0.00000
    434      61.7740      0.00000
    435      61.9976      0.00000
    436      62.1606      0.00000
    437      62.1967      0.00000
    438      62.3931      0.00000
    439      62.6029      0.00000
    440      62.7078      0.00000
    441      62.8230      0.00000
    442      63.0126      0.00000
    443      63.1013      0.00000
    444      63.2359      0.00000
    445      63.4922      0.00000
    446      63.5656      0.00000
    447      63.6569      0.00000
    448      63.6974      0.00000
    449      63.9239      0.00000
    450      64.0534      0.00000
    451      64.1629      0.00000
    452      64.2450      0.00000
    453      64.3184      0.00000
    454      64.5360      0.00000
    455      64.6097      0.00000
    456      64.7238      0.00000
    457      64.8695      0.00000
    458      64.9248      0.00000
    459      64.9668      0.00000
    460      65.0471      0.00000
    461      65.2162      0.00000
    462      65.4966      0.00000
    463      65.5548      0.00000
    464      65.7118      0.00000
    465      65.8634      0.00000
    466      66.0372      0.00000
    467      66.1860      0.00000
    468      66.2974      0.00000
    469      66.3527      0.00000
    470      66.5079      0.00000
    471      66.5493      0.00000
    472      66.6522      0.00000
    473      66.9310      0.00000
    474      67.0496      0.00000
    475      67.3188      0.00000
    476      67.5255      0.00000
    477      67.8865      0.00000
    478      68.0018      0.00000
    479      68.2192      0.00000
    480      68.4292      0.00000
    481      68.6656      0.00000
    482      68.9416      0.00000
    483      69.1413      0.00000
    484      69.3388      0.00000
    485      69.3759      0.00000
    486      69.4765      0.00000
    487      69.6632      0.00000
    488      69.9241      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.168   0.010  -0.010  -0.016   0.001  -7.394   0.010  -0.010
  0.010  -7.179  -0.003  -0.000   0.004   0.010  -7.406  -0.003
 -0.010  -0.003  -7.193   0.004   0.000  -0.010  -0.003  -7.419
 -0.016  -0.000   0.004  -7.175   0.003  -0.016  -0.000   0.004
  0.001   0.004   0.000   0.003  -7.166   0.001   0.004   0.000
 -7.394   0.010  -0.010  -0.016   0.001  -7.610   0.010  -0.010
  0.010  -7.406  -0.003  -0.000   0.004   0.010  -7.621  -0.003
 -0.010  -0.003  -7.419   0.004   0.000  -0.010  -0.003  -7.635
 -0.016  -0.000   0.004  -7.401   0.003  -0.016  -0.000   0.004
  0.001   0.004   0.000   0.003  -7.392   0.001   0.004   0.000
 -0.006   0.009   0.005  -0.006  -0.000  -0.005   0.009   0.005
 -0.013   0.017   0.010  -0.011  -0.001  -0.012   0.017   0.010
  0.022   0.011  -0.026   0.000  -0.039   0.022   0.011  -0.027
  0.000   0.024   0.007   0.012  -0.005   0.000   0.024   0.007
  0.031   0.000  -0.017   0.000   0.019   0.031   0.000  -0.017
  0.028   0.014  -0.033   0.001  -0.048   0.028   0.014  -0.033
  0.001   0.030   0.008   0.017  -0.007   0.001   0.030   0.008
  0.039   0.001  -0.021   0.000   0.025   0.039   0.001  -0.021
 total augmentation occupancy for first ion, spin component:           1
  2.337  -0.140  -0.314   0.263  -0.113  -3.413   0.154   0.411  -0.288   0.110  -0.251   0.019  -0.028   0.013  -0.056  -0.001
 -0.140   2.251  -0.017   0.358  -0.261   0.161  -3.308   0.005  -0.351   0.292  -0.120  -0.002  -0.022  -0.053  -0.019   0.000
 -0.314  -0.017   2.242  -0.149  -0.030   0.403   0.004  -3.305   0.165   0.069   0.095  -0.015  -0.030   0.021  -0.033   0.010
  0.263   0.358  -0.149   2.303  -0.164  -0.299  -0.356   0.159  -3.428   0.206   0.116   0.009   0.016  -0.085  -0.016  -0.001
 -0.113  -0.261  -0.030  -0.164   2.605   0.114   0.294   0.067   0.209  -3.599  -0.087  -0.001   0.005  -0.008   0.021   0.005
 -3.413   0.161   0.403  -0.299   0.114   5.371  -0.106  -0.631   0.222  -0.091   0.417  -0.023   0.048  -0.027   0.032   0.007
  0.154  -3.308   0.004  -0.356   0.294  -0.106   5.315   0.066   0.307  -0.442   0.175   0.014   0.023   0.055  -0.021   0.005
  0.411   0.005  -3.305   0.159   0.067  -0.631   0.066   5.230  -0.200  -0.098  -0.048   0.022   0.008  -0.020   0.026  -0.016
 -0.288  -0.351   0.165  -3.428   0.209   0.222   0.307  -0.200   5.520  -0.357  -0.140  -0.019  -0.025   0.082  -0.007   0.002
  0.110   0.292   0.069   0.206  -3.599  -0.091  -0.442  -0.098  -0.357   5.618   0.103  -0.002  -0.004   0.041  -0.000  -0.017
 -0.251  -0.120   0.095   0.116  -0.087   0.417   0.175  -0.048  -0.140   0.103   2.124  -0.093  -0.084  -0.007  -0.015   0.014
  0.019  -0.002  -0.015   0.009  -0.001  -0.023   0.014   0.022  -0.019  -0.002  -0.093   0.006  -0.002  -0.001  -0.000   0.000
 -0.028  -0.022  -0.030   0.016   0.005   0.048   0.023   0.008  -0.025  -0.004  -0.084  -0.002   0.283  -0.012  -0.012  -0.032
  0.013  -0.053   0.021  -0.085  -0.008  -0.027   0.055  -0.020   0.082   0.041  -0.007  -0.001  -0.012   0.275   0.024   0.001
 -0.056  -0.019  -0.033  -0.016   0.021   0.032  -0.021   0.026  -0.007  -0.000  -0.015  -0.000  -0.012   0.024   0.295   0.001
 -0.001   0.000   0.010  -0.001   0.005   0.007   0.005  -0.016   0.002  -0.017   0.014   0.000  -0.032   0.001   0.001   0.004
 -0.000   0.003  -0.006   0.008   0.001   0.002   0.001   0.008  -0.006  -0.008   0.001   0.000   0.002  -0.031  -0.004  -0.000
 -0.001   0.003   0.009   0.004  -0.009   0.012   0.001  -0.014  -0.005   0.013   0.007  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.358E+02 0.944E+02 0.328E+02   -.366E+02 -.963E+02 -.333E+02   0.143E+01 0.227E+01 0.381E-02   -.504E-02 -.443E-02 0.150E-02
   0.115E+02 -.912E+02 0.627E+02   -.110E+02 0.912E+02 -.625E+02   0.258E+00 -.323E+00 -.870E+00   0.217E-02 0.376E-02 0.711E-03
   0.193E+02 -.103E+03 -.388E+02   -.184E+02 0.102E+03 0.396E+02   0.397E-01 0.760E+00 0.115E+00   0.278E-02 0.343E-02 -.208E-03
   -.579E+02 -.896E+02 -.412E+02   0.609E+02 0.905E+02 0.395E+02   -.220E+01 -.182E+01 0.633E+00   0.228E-02 0.494E-02 0.139E-03
   0.146E+02 -.571E+02 0.370E+02   -.139E+02 0.556E+02 -.357E+02   -.881E+00 0.918E+00 -.124E+01   -.140E-01 0.548E-02 -.528E-02
   0.470E+02 -.249E+02 -.439E+02   -.500E+02 0.243E+02 0.455E+02   0.133E+01 0.126E+01 -.997E+00   -.163E-01 0.579E-02 0.379E-02
   -.299E+02 0.150E+03 -.616E+02   0.285E+02 -.150E+03 0.599E+02   0.639E+00 -.338E+00 0.151E+01   -.530E-02 -.996E-02 -.355E-02
   0.236E+01 -.420E+02 0.273E+02   -.399E+01 0.394E+02 -.283E+02   0.413E+00 0.230E+01 0.112E+01   0.169E-01 0.736E-02 -.323E-02
   0.976E+01 0.737E+02 -.254E+02   -.101E+02 -.739E+02 0.260E+02   0.139E+01 -.387E-01 -.179E+01   0.176E-02 -.270E-02 -.188E-02
   0.454E+01 0.834E+01 -.742E+00   -.434E+01 -.788E+01 -.867E+00   -.160E+00 -.589E+00 0.440E+00   -.472E-02 -.208E-02 0.234E-02
   -.615E+01 -.755E+02 0.199E+02   0.678E+01 0.750E+02 -.176E+02   -.124E+01 0.134E+01 0.122E+00   0.445E-03 0.336E-02 0.114E-02
   -.296E+02 0.166E+02 -.346E+02   0.292E+02 -.163E+02 0.339E+02   -.165E+00 0.404E+00 0.170E+00   0.453E-02 -.211E-02 0.333E-03
   -.192E+02 0.564E+02 0.209E+02   0.193E+02 -.557E+02 -.210E+02   0.175E+00 -.125E+01 0.899E+00   0.848E-02 -.488E-02 -.818E-03
   0.144E+02 0.392E+02 0.187E+02   -.147E+02 -.391E+02 -.185E+02   0.741E+00 -.975E+00 0.944E+00   0.626E-02 0.141E-03 0.839E-03
   -.502E+00 -.363E+02 -.726E+01   0.370E+00 0.373E+02 0.763E+01   0.384E+00 -.156E+00 0.605E-01   -.620E-02 0.330E-03 -.288E-02
   -.175E+02 0.763E+02 0.329E+02   0.178E+02 -.761E+02 -.341E+02   -.507E+00 0.194E+00 0.779E-02   -.157E-02 -.376E-02 0.206E-02
 -----------------------------------------------------------------------------------------------
   -.164E+01 -.396E+01 -.112E+01   -.568E-13 -.568E-13 0.213E-13   0.165E+01 0.396E+01 0.113E+01   -.749E-02 0.467E-02 -.500E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.23978      4.30880      5.94000         0.606246      0.368386     -0.526176
      5.31808      1.73858      5.61896         0.722012     -0.260917     -0.719924
      4.96458      1.30980      2.22662         0.909556     -0.056369      0.943872
      2.40255      0.45868      2.65754         0.874530     -0.915999     -1.112531
      0.42173      0.10814      0.33365        -0.188544     -0.632915      0.059950
      0.23110      6.30553      3.54384        -1.641746      0.659891      0.584043
      1.96052      4.63066      1.62820        -0.718529      0.159190     -0.190408
      3.78004      0.07893      0.28962        -1.200647     -0.301797      0.124443
      5.12680      4.55383      1.86766         1.092915     -0.216066     -1.246557
      6.42067      3.04669      3.64767         0.034767     -0.132073     -1.166141
      2.27891      1.39156      4.92593        -0.605602      0.756264      2.432599
      3.23324      2.98599      3.12827        -0.550236      0.643481     -0.515789
      3.67864      3.51670      6.19273         0.226988     -0.477075      0.885622
      4.28913      5.65064      4.17190         0.370841     -0.908561      1.135111
      1.14774      2.34796      0.97004         0.246557      0.893597      0.430908
      2.02459      4.79126      4.92637        -0.179621      0.422384     -1.119713
 -----------------------------------------------------------------------------------
    total drift:                               -0.000512      0.001419     -0.000692


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.94916785 eV

  energy  without entropy=     -176.95319293  energy(sigma->0) =     -176.95050954
 
 d Force =-0.4122150E-02[-0.129E-01, 0.464E-02]  d Energy =-0.4044059E-02-0.781E-04
 d Force = 0.1657280E+01[ 0.159E+01, 0.172E+01]  d Ewald  = 0.1657369E+01-0.894E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0013

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.949168  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.398038 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time    3.36: real time    3.38


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.39: 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  :  1696
 total energy-change (2. order) : 0.1297401E-01  (-0.1168069E-03)
 number of electron     112.0000086 magnetization 
 augmentation part       25.2338949 magnetization 

 Broyden mixing:
  rms(total) = 0.23960E-02    rms(broyden)= 0.23925E-02
  rms(prec ) = 0.25148E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6485.91035011
  -Hartree energ DENC   =      -993.16035534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.99189372
  PAW double counting   =     15334.56208641   -14482.42195937
  entropy T*S    EENTRO =         0.00403637
  eigenvalues    EBANDS =      -259.34888990
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.93619520 eV

  energy without entropy =     -176.94023158  energy(sigma->0) =     -176.93754066


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3466499E-03  (-0.3860852E-03)
 number of electron     112.0000086 magnetization 
 augmentation part       25.2339040 magnetization 

 Broyden mixing:
  rms(total) = 0.16245E-02    rms(broyden)= 0.16217E-02
  rms(prec ) = 0.18082E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0345
  1.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6485.91035011
  -Hartree energ DENC   =      -993.16601439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.99156440
  PAW double counting   =     15334.31694309   -14482.17627656
  entropy T*S    EENTRO =         0.00403659
  eigenvalues    EBANDS =      -259.34444653
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.93654185 eV

  energy without entropy =     -176.94057844  energy(sigma->0) =     -176.93788738


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




----------------------------------------- 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    0.31: 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  :   790
 total energy-change (2. order) : 0.5976998E-05  (-0.7795716E-05)
 number of electron     112.0000086 magnetization 
 augmentation part       25.2339040 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6485.91035011
  -Hartree energ DENC   =      -993.16346923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.99169139
  PAW double counting   =     15334.10583822   -14481.96508231
  entropy T*S    EENTRO =         0.00403643
  eigenvalues    EBANDS =      -259.34694793
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.93653588 eV

  energy without entropy =     -176.94057230  energy(sigma->0) =     -176.93788135


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




 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 -36.3175       2 -36.5656       3 -36.5803       4 -36.2404       5 -33.8813
       6 -33.8748       7 -33.7546       8 -34.1400       9 -34.7356      10 -35.1864
      11 -34.6994      12 -34.3160      13 -38.8561      14 -38.7983      15 -38.7534
      16 -38.9434
 
 
 
 E-fermi :   6.3742     XC(G=0): -12.6575     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6765      2.00000
      2     -24.5347      2.00000
      3     -24.4748      2.00000
      4     -24.4636      2.00000
      5     -24.4343      2.00000
      6     -24.3741      2.00000
      7     -24.2929      2.00000
      8     -24.2209      2.00000
      9     -24.1735      2.00000
     10     -24.1279      2.00000
     11     -24.0610      2.00000
     12     -23.8366      2.00000
     13      -1.3905      2.00000
     14       1.2389      2.00000
     15       1.4144      2.00000
     16       1.6684      2.00000
     17       1.7470      2.00000
     18       1.8459      2.00000
     19       1.9341      2.00000
     20       2.2364      2.00000
     21       2.2559      2.00000
     22       2.3492      2.00000
     23       2.4378      2.00000
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    488      69.9737      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
 -7.166   0.010  -0.010  -0.016   0.001  -7.392   0.010  -0.010
  0.010  -7.178  -0.003  -0.000   0.004   0.010  -7.404  -0.003
 -0.010  -0.003  -7.191   0.004  -0.000  -0.010  -0.003  -7.417
 -0.016  -0.000   0.004  -7.173   0.003  -0.016  -0.000   0.004
  0.001   0.004  -0.000   0.003  -7.164   0.001   0.004  -0.000
 -7.392   0.010  -0.010  -0.016   0.001  -7.608   0.010  -0.010
  0.010  -7.404  -0.003  -0.000   0.004   0.010  -7.620  -0.003
 -0.010  -0.003  -7.417   0.004  -0.000  -0.010  -0.003  -7.633
 -0.016  -0.000   0.004  -7.399   0.003  -0.016  -0.000   0.004
  0.001   0.004  -0.000   0.003  -7.391   0.001   0.004  -0.000
 -0.006   0.009   0.005  -0.006  -0.001  -0.005   0.009   0.005
 -0.012   0.017   0.009  -0.011  -0.001  -0.012   0.017   0.009
  0.023   0.009  -0.027   0.000  -0.038   0.023   0.009  -0.027
  0.000   0.024   0.005   0.014  -0.006   0.000   0.023   0.005
  0.031   0.000  -0.017  -0.002   0.021   0.031   0.000  -0.017
  0.029   0.011  -0.033   0.001  -0.048   0.030   0.012  -0.033
  0.001   0.030   0.005   0.019  -0.007   0.001   0.029   0.005
  0.039   0.001  -0.022  -0.002   0.027   0.039   0.001  -0.022
 total augmentation occupancy for first ion, spin component:           1
  2.352  -0.138  -0.316   0.269  -0.119  -3.433   0.151   0.414  -0.296   0.115  -0.251   0.019  -0.028   0.014  -0.056  -0.001
 -0.138   2.254  -0.022   0.359  -0.262   0.158  -3.308   0.010  -0.349   0.291  -0.118  -0.002  -0.019  -0.056  -0.020   0.001
 -0.316  -0.022   2.250  -0.156  -0.030   0.407   0.009  -3.316   0.173   0.068   0.096  -0.015  -0.031   0.022  -0.032   0.010
  0.269   0.359  -0.156   2.318  -0.160  -0.307  -0.354   0.168  -3.445   0.202   0.118   0.009   0.015  -0.084  -0.014  -0.001
 -0.119  -0.262  -0.030  -0.160   2.609   0.120   0.293   0.065   0.204  -3.610  -0.090  -0.001   0.006  -0.007   0.022   0.005
 -3.433   0.158   0.407  -0.307   0.120   5.398  -0.105  -0.634   0.230  -0.095   0.415  -0.022   0.047  -0.026   0.032   0.007
  0.151  -3.308   0.009  -0.354   0.293  -0.105   5.314   0.062   0.305  -0.440   0.173   0.015   0.020   0.057  -0.019   0.005
  0.414   0.010  -3.316   0.168   0.065  -0.634   0.062   5.243  -0.207  -0.097  -0.050   0.021   0.008  -0.023   0.025  -0.016
 -0.296  -0.349   0.173  -3.445   0.204   0.230   0.305  -0.207   5.540  -0.354  -0.141  -0.018  -0.023   0.079  -0.011   0.002
  0.115   0.291   0.068   0.202  -3.610  -0.095  -0.440  -0.097  -0.354   5.632   0.105  -0.003  -0.006   0.041  -0.000  -0.017
 -0.251  -0.118   0.096   0.118  -0.090   0.415   0.173  -0.050  -0.141   0.105   2.124  -0.093  -0.084  -0.009  -0.016   0.014
  0.019  -0.002  -0.015   0.009  -0.001  -0.022   0.015   0.021  -0.018  -0.003  -0.093   0.006  -0.002  -0.001  -0.000   0.000
 -0.028  -0.019  -0.031   0.015   0.006   0.047   0.020   0.008  -0.023  -0.006  -0.084  -0.002   0.284  -0.011  -0.013  -0.032
  0.014  -0.056   0.022  -0.084  -0.007  -0.026   0.057  -0.023   0.079   0.041  -0.009  -0.001  -0.011   0.275   0.024   0.001
 -0.056  -0.020  -0.032  -0.014   0.022   0.032  -0.019   0.025  -0.011  -0.000  -0.016  -0.000  -0.013   0.024   0.295   0.001
 -0.001   0.001   0.010  -0.001   0.005   0.007   0.005  -0.016   0.002  -0.017   0.014   0.000  -0.032   0.001   0.001   0.004
 -0.000   0.004  -0.005   0.008   0.001   0.002   0.001   0.007  -0.005  -0.008   0.001   0.000   0.002  -0.031  -0.004  -0.000
 -0.002   0.003   0.009   0.005  -0.010   0.013   0.001  -0.014  -0.006   0.014   0.007  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.352E+02 0.946E+02 0.318E+02   -.361E+02 -.965E+02 -.323E+02   0.152E+01 0.231E+01 -.229E-01   -.153E-02 0.137E-02 0.194E-02
   0.112E+02 -.911E+02 0.621E+02   -.107E+02 0.911E+02 -.620E+02   0.249E+00 -.369E+00 -.859E+00   -.292E-02 -.456E-02 0.124E-02
   0.192E+02 -.103E+03 -.370E+02   -.183E+02 0.103E+03 0.377E+02   0.602E-01 0.823E+00 0.107E+00   -.434E-02 -.204E-02 -.125E-03
   -.564E+02 -.880E+02 -.398E+02   0.593E+02 0.887E+02 0.378E+02   -.224E+01 -.176E+01 0.568E+00   0.366E-02 0.156E-02 -.197E-02
   0.137E+02 -.570E+02 0.362E+02   -.130E+02 0.554E+02 -.348E+02   -.832E+00 0.978E+00 -.121E+01   -.444E-03 0.777E-02 0.108E-01
   0.443E+02 -.248E+02 -.439E+02   -.468E+02 0.241E+02 0.455E+02   0.115E+01 0.126E+01 -.935E+00   0.338E-02 0.523E-02 -.116E-01
   -.290E+02 0.150E+03 -.626E+02   0.277E+02 -.149E+03 0.609E+02   0.613E+00 -.331E+00 0.142E+01   0.892E-02 0.488E-02 0.597E-02
   0.302E+01 -.424E+02 0.265E+02   -.460E+01 0.398E+02 -.274E+02   0.378E+00 0.235E+01 0.110E+01   -.280E-02 0.354E-02 0.926E-02
   0.962E+01 0.744E+02 -.247E+02   -.993E+01 -.746E+02 0.252E+02   0.138E+01 -.716E-01 -.186E+01   -.330E-02 0.192E-02 0.230E-02
   0.424E+01 0.870E+01 -.143E+00   -.404E+01 -.824E+01 -.143E+01   -.158E+00 -.653E+00 0.419E+00   -.312E-03 -.254E-02 -.456E-02
   -.619E+01 -.754E+02 0.193E+02   0.679E+01 0.749E+02 -.169E+02   -.115E+01 0.129E+01 0.706E-01   0.251E-02 -.214E-02 -.309E-02
   -.291E+02 0.147E+02 -.341E+02   0.287E+02 -.143E+02 0.334E+02   -.104E+00 0.552E+00 0.241E+00   0.453E-03 -.327E-02 -.255E-02
   -.190E+02 0.569E+02 0.205E+02   0.190E+02 -.561E+02 -.205E+02   0.156E+00 -.128E+01 0.968E+00   -.220E-02 -.684E-03 0.196E-02
   0.156E+02 0.401E+02 0.184E+02   -.160E+02 -.400E+02 -.181E+02   0.669E+00 -.965E+00 0.939E+00   -.425E-02 0.359E-02 -.471E-02
   -.561E+00 -.370E+02 -.766E+01   0.450E+00 0.381E+02 0.805E+01   0.322E+00 -.188E+00 0.104E+00   0.292E-02 -.501E-02 0.514E-02
   -.173E+02 0.759E+02 0.340E+02   0.176E+02 -.756E+02 -.351E+02   -.524E+00 0.199E+00 -.415E-01   0.555E-02 0.261E-02 -.311E-02
 -----------------------------------------------------------------------------------------------
   -.149E+01 -.415E+01 -.101E+01   -.711E-14 0.284E-13 -.355E-13   0.149E+01 0.414E+01 0.100E+01   0.530E-02 0.122E-01 0.698E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.24145      4.31115      5.93168         0.612671      0.394474     -0.451000
      5.31137      1.74197      5.62110         0.762282     -0.348578     -0.751503
      4.96158      1.30767      2.23243         0.890930     -0.011379      0.844921
      2.40923      0.46821      2.67038         0.709269     -1.126243     -1.361411
      0.42022      0.10979      0.32866        -0.187177     -0.629786      0.156948
      0.22411      6.30968      3.53509        -1.402334      0.602084      0.714383
      1.96410      4.63570      1.62806        -0.711581      0.113886     -0.199278
      3.78175      0.07360      0.28702        -1.201472     -0.237803      0.162481
      5.12939      4.55269      1.87024         1.066435     -0.252419     -1.369170
      6.42189      3.04980      3.64740         0.040193     -0.199114     -1.155782
      2.27242      1.39185      4.92868        -0.548756      0.719739      2.482922
      3.22950      2.97666      3.12885        -0.508237      0.958570     -0.479136
      3.68061      3.51894      6.19411         0.175796     -0.461022      0.942998
      4.29337      5.64645      4.17033         0.255239     -0.912201      1.179303
      1.15069      2.34726      0.96419         0.213104      0.956421      0.499800
      2.02407      4.79126      4.92861        -0.166642      0.439894     -1.215401
 -----------------------------------------------------------------------------------
    total drift:                               -0.000280      0.006523      0.001075


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.93653588 eV

  energy  without entropy=     -176.94057230  energy(sigma->0) =     -176.93788135
 
 d Force =-0.1271088E-01[-0.214E-01,-0.399E-02]  d Energy =-0.1263197E-01-0.789E-04
 d Force = 0.1503074E+01[ 0.144E+01, 0.157E+01]  d Ewald  = 0.1503181E+01-0.107E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.936536  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.385406 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time    3.46: real time    3.48


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


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

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.2126038E-01  (-0.1432923E-03)
 number of electron     112.0000097 magnetization 
 augmentation part       25.2355511 magnetization 

 Broyden mixing:
  rms(total) = 0.24636E-02    rms(broyden)= 0.24602E-02
  rms(prec ) = 0.25564E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6487.24226093
  -Hartree energ DENC   =      -991.62802147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01489474
  PAW double counting   =     15328.23733546   -14476.11655478
  entropy T*S    EENTRO =         0.00405735
  eigenvalues    EBANDS =      -259.48607282
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.91528147 eV

  energy without entropy =     -176.91933882  energy(sigma->0) =     -176.91663392


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3079413E-03  (-0.3466248E-03)
 number of electron     112.0000097 magnetization 
 augmentation part       25.2356271 magnetization 

 Broyden mixing:
  rms(total) = 0.17954E-02    rms(broyden)= 0.17928E-02
  rms(prec ) = 0.19222E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2521
  1.2521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6487.24226093
  -Hartree energ DENC   =      -991.62821803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01488286
  PAW double counting   =     15328.10594873   -14475.98486284
  entropy T*S    EENTRO =         0.00405714
  eigenvalues    EBANDS =      -259.48650109
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.91558942 eV

  energy without entropy =     -176.91964656  energy(sigma->0) =     -176.91694180


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




----------------------------------------- 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    0.31: 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  :   794
 total energy-change (2. order) : 0.4840655E-05  (-0.8636628E-05)
 number of electron     112.0000097 magnetization 
 augmentation part       25.2356271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6487.24226093
  -Hartree energ DENC   =      -991.62918598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01479190
  PAW double counting   =     15327.93174972   -14475.81036459
  entropy T*S    EENTRO =         0.00405742
  eigenvalues    EBANDS =      -259.48591878
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.91558458 eV

  energy without entropy =     -176.91964200  energy(sigma->0) =     -176.91693705


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




 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 -36.3092       2 -36.5656       3 -36.5799       4 -36.2356       5 -33.8818
       6 -33.8715       7 -33.7724       8 -34.1465       9 -34.7344      10 -35.1834
      11 -34.6905      12 -34.3206      13 -38.8484      14 -38.7919      15 -38.7572
      16 -38.9438
 
 
 
 E-fermi :   6.3726     XC(G=0): -12.6571     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6814      2.00000
      2     -24.5412      2.00000
      3     -24.4751      2.00000
      4     -24.4690      2.00000
      5     -24.4346      2.00000
      6     -24.3723      2.00000
      7     -24.2998      2.00000
      8     -24.2233      2.00000
      9     -24.1753      2.00000
     10     -24.1293      2.00000
     11     -24.0682      2.00000
     12     -23.8446      2.00000
     13      -1.3896      2.00000
     14       1.2387      2.00000
     15       1.4084      2.00000
     16       1.6735      2.00000
     17       1.7489      2.00000
     18       1.8476      2.00000
     19       1.9337      2.00000
     20       2.2360      2.00000
     21       2.2541      2.00000
     22       2.3500      2.00000
     23       2.4357      2.00000
     24       2.6226      2.00000
     25       2.7313      2.00000
     26       2.8980      2.00000
     27       2.9664      2.00000
     28       3.0531      2.00000
     29       3.1693      2.00000
     30       3.3070      2.00000
     31       3.3911      2.00000
     32       3.4761      2.00000
     33       3.6549      2.00000
     34       3.7307      2.00000
     35       3.7440      2.00000
     36       3.8701      2.00000
     37       3.9043      2.00000
     38       4.1042      2.00000
     39       4.2610      2.00000
     40       4.2855      2.00000
     41       4.3587      2.00000
     42       4.5204      2.00000
     43       4.6845      2.00000
     44       4.7781      2.00000
     45       4.9660      2.00000
     46       5.0825      2.00000
     47       5.0882      2.00000
     48       5.2497      2.00000
     49       5.4185      2.00000
     50       5.4995      2.00000
     51       5.5382      2.00000
     52       5.6192      2.00000
     53       5.8047      2.00000
     54       5.9664      2.00000
     55       6.1754      2.00040
     56       6.3146      1.99960
     57       6.8744     -0.00000
     58       7.1154     -0.00000
     59       7.1866     -0.00000
     60       7.3055     -0.00000
     61       7.3982     -0.00000
     62       7.6111     -0.00000
     63       7.7464     -0.00000
     64       7.8067     -0.00000
     65       7.9262     -0.00000
     66       7.9950     -0.00000
     67       8.0217     -0.00000
     68       8.1585     -0.00000
     69       8.2903      0.00000
     70       8.4186      0.00000
     71       8.5445      0.00000
     72       8.6784      0.00000
     73       8.8477      0.00000
     74       8.9225      0.00000
     75       9.1911      0.00000
     76       9.2911      0.00000
     77       9.3180      0.00000
     78       9.4316      0.00000
     79       9.6067      0.00000
     80       9.7129      0.00000
     81       9.7883      0.00000
     82       9.8149      0.00000
     83       9.8974      0.00000
     84       9.9254      0.00000
     85      10.1965      0.00000
     86      10.3133      0.00000
     87      10.3459      0.00000
     88      10.5058      0.00000
     89      10.6460      0.00000
     90      10.7833      0.00000
     91      10.8271      0.00000
     92      10.9900      0.00000
     93      11.1560      0.00000
     94      11.1821      0.00000
     95      11.2842      0.00000
     96      11.3446      0.00000
     97      11.4522      0.00000
     98      11.6984      0.00000
     99      11.9008      0.00000
    100      11.9249      0.00000
    101      12.0744      0.00000
    102      12.3279      0.00000
    103      12.6569      0.00000
    104      12.8248      0.00000
    105      13.2709      0.00000
    106      14.7804      0.00000
    107      15.1382      0.00000
    108      15.6812      0.00000
    109      16.2787      0.00000
    110      16.3106      0.00000
    111      16.6473      0.00000
    112      16.9026      0.00000
    113      17.3097      0.00000
    114      17.5799      0.00000
    115      17.6456      0.00000
    116      17.7849      0.00000
    117      18.1159      0.00000
    118      18.3142      0.00000
    119      18.9576      0.00000
    120      19.1325      0.00000
    121      19.3259      0.00000
    122      19.4365      0.00000
    123      19.5910      0.00000
    124      19.7598      0.00000
    125      19.8155      0.00000
    126      20.2993      0.00000
    127      20.3638      0.00000
    128      20.4547      0.00000
    129      20.5575      0.00000
    130      20.7687      0.00000
    131      20.8137      0.00000
    132      20.9436      0.00000
    133      21.0209      0.00000
    134      21.5150      0.00000
    135      21.6794      0.00000
    136      21.9076      0.00000
    137      22.0629      0.00000
    138      22.2373      0.00000
    139      22.3142      0.00000
    140      22.4780      0.00000
    141      22.6709      0.00000
    142      22.8494      0.00000
    143      23.0514      0.00000
    144      23.2767      0.00000
    145      23.4379      0.00000
    146      23.5699      0.00000
    147      23.7660      0.00000
    148      23.7782      0.00000
    149      24.1938      0.00000
    150      24.2864      0.00000
    151      24.6772      0.00000
    152      24.8090      0.00000
    153      24.9495      0.00000
    154      25.2447      0.00000
    155      25.5273      0.00000
    156      25.6295      0.00000
    157      25.7713      0.00000
    158      25.8130      0.00000
    159      25.9822      0.00000
    160      26.3071      0.00000
    161      26.4453      0.00000
    162      26.7008      0.00000
    163      26.9616      0.00000
    164      27.1780      0.00000
    165      27.2768      0.00000
    166      27.4959      0.00000
    167      27.7742      0.00000
    168      28.0838      0.00000
    169      28.3435      0.00000
    170      28.3750      0.00000
    171      28.4767      0.00000
    172      28.4933      0.00000
    173      28.6131      0.00000
    174      29.2370      0.00000
    175      29.3572      0.00000
    176      29.4164      0.00000
    177      29.5359      0.00000
    178      29.7175      0.00000
    179      30.0211      0.00000
    180      30.3989      0.00000
    181      30.4405      0.00000
    182      30.7581      0.00000
    183      30.9894      0.00000
    184      31.1386      0.00000
    185      31.2562      0.00000
    186      31.3737      0.00000
    187      31.4450      0.00000
    188      31.5678      0.00000
    189      31.9190      0.00000
    190      32.1224      0.00000
    191      32.3617      0.00000
    192      32.5892      0.00000
    193      32.6423      0.00000
    194      32.9004      0.00000
    195      32.9608      0.00000
    196      33.0338      0.00000
    197      33.1972      0.00000
    198      33.4818      0.00000
    199      33.6532      0.00000
    200      33.6744      0.00000
    201      33.7347      0.00000
    202      34.2182      0.00000
    203      34.3062      0.00000
    204      34.3479      0.00000
    205      34.3719      0.00000
    206      34.4433      0.00000
    207      34.6203      0.00000
    208      34.7002      0.00000
    209      34.7482      0.00000
    210      34.7910      0.00000
    211      35.0209      0.00000
    212      35.1536      0.00000
    213      35.2744      0.00000
    214      35.4088      0.00000
    215      35.7231      0.00000
    216      35.8133      0.00000
    217      35.9865      0.00000
    218      36.0481      0.00000
    219      36.3454      0.00000
    220      36.5059      0.00000
    221      36.7002      0.00000
    222      36.8045      0.00000
    223      37.0086      0.00000
    224      37.1212      0.00000
    225      37.2573      0.00000
    226      37.3619      0.00000
    227      37.5018      0.00000
    228      37.6172      0.00000
    229      37.7606      0.00000
    230      37.8839      0.00000
    231      37.9815      0.00000
    232      38.1581      0.00000
    233      38.3116      0.00000
    234      38.3411      0.00000
    235      38.5160      0.00000
    236      38.6392      0.00000
    237      38.8296      0.00000
    238      38.9824      0.00000
    239      39.0949      0.00000
    240      39.3109      0.00000
    241      39.3541      0.00000
    242      39.4465      0.00000
    243      39.5806      0.00000
    244      39.6787      0.00000
    245      39.9222      0.00000
    246      40.0258      0.00000
    247      40.3329      0.00000
    248      40.4722      0.00000
    249      40.5990      0.00000
    250      40.6536      0.00000
    251      40.8116      0.00000
    252      40.8374      0.00000
    253      40.9992      0.00000
    254      41.2279      0.00000
    255      41.2636      0.00000
    256      41.4801      0.00000
    257      41.5015      0.00000
    258      41.5323      0.00000
    259      41.5744      0.00000
    260      41.6085      0.00000
    261      41.6146      0.00000
    262      41.6599      0.00000
    263      41.6763      0.00000
    264      41.6864      0.00000
    265      41.7091      0.00000
    266      41.7431      0.00000
    267      41.7683      0.00000
    268      41.7922      0.00000
    269      41.8180      0.00000
    270      41.8555      0.00000
    271      41.8855      0.00000
    272      41.9051      0.00000
    273      41.9456      0.00000
    274      41.9667      0.00000
    275      41.9961      0.00000
    276      42.0099      0.00000
    277      42.0696      0.00000
    278      42.0959      0.00000
    279      42.1636      0.00000
    280      42.1851      0.00000
    281      42.2708      0.00000
    282      42.3051      0.00000
    283      42.3155      0.00000
    284      42.3493      0.00000
    285      42.3954      0.00000
    286      42.5417      0.00000
    287      42.5701      0.00000
    288      42.5806      0.00000
    289      42.6686      0.00000
    290      42.7727      0.00000
    291      42.9653      0.00000
    292      43.0422      0.00000
    293      43.0673      0.00000
    294      43.2015      0.00000
    295      43.3526      0.00000
    296      43.5564      0.00000
    297      43.8128      0.00000
    298      43.9260      0.00000
    299      44.2367      0.00000
    300      44.3258      0.00000
    301      44.4963      0.00000
    302      44.5869      0.00000
    303      44.7103      0.00000
    304      44.8069      0.00000
    305      44.8192      0.00000
    306      45.1583      0.00000
    307      45.3075      0.00000
    308      45.4877      0.00000
    309      45.6293      0.00000
    310      45.9257      0.00000
    311      45.9364      0.00000
    312      45.9816      0.00000
    313      46.1681      0.00000
    314      46.3843      0.00000
    315      46.5140      0.00000
    316      46.7470      0.00000
    317      46.8218      0.00000
    318      46.9272      0.00000
    319      47.1111      0.00000
    320      47.1775      0.00000
    321      47.2927      0.00000
    322      47.3354      0.00000
    323      47.3939      0.00000
    324      47.5686      0.00000
    325      47.5890      0.00000
    326      47.6255      0.00000
    327      47.6667      0.00000
    328      47.7130      0.00000
    329      47.7840      0.00000
    330      47.8444      0.00000
    331      47.8555      0.00000
    332      47.8681      0.00000
    333      47.8999      0.00000
    334      48.0584      0.00000
    335      48.1399      0.00000
    336      48.2373      0.00000
    337      48.3721      0.00000
    338      48.4191      0.00000
    339      48.5058      0.00000
    340      48.8418      0.00000
    341      49.0077      0.00000
    342      49.1221      0.00000
    343      49.3071      0.00000
    344      49.4813      0.00000
    345      49.5154      0.00000
    346      49.6506      0.00000
    347      49.8475      0.00000
    348      49.9623      0.00000
    349      50.1272      0.00000
    350      50.2286      0.00000
    351      50.4311      0.00000
    352      50.4339      0.00000
    353      50.7423      0.00000
    354      50.8993      0.00000
    355      51.0918      0.00000
    356      51.2817      0.00000
    357      51.4221      0.00000
    358      51.5708      0.00000
    359      51.8282      0.00000
    360      51.9409      0.00000
    361      52.0888      0.00000
    362      52.1234      0.00000
    363      52.2118      0.00000
    364      52.4447      0.00000
    365      52.4769      0.00000
    366      52.7284      0.00000
    367      52.8656      0.00000
    368      52.9573      0.00000
    369      53.2190      0.00000
    370      53.2855      0.00000
    371      53.5190      0.00000
    372      53.5883      0.00000
    373      53.6022      0.00000
    374      53.8503      0.00000
    375      53.8754      0.00000
    376      53.9653      0.00000
    377      54.0988      0.00000
    378      54.1726      0.00000
    379      54.4385      0.00000
    380      54.6487      0.00000
    381      54.7096      0.00000
    382      54.8258      0.00000
    383      54.9892      0.00000
    384      55.1614      0.00000
    385      55.2566      0.00000
    386      55.3194      0.00000
    387      55.5536      0.00000
    388      55.7521      0.00000
    389      55.8330      0.00000
    390      56.1111      0.00000
    391      56.2533      0.00000
    392      56.3803      0.00000
    393      56.4547      0.00000
    394      56.5612      0.00000
    395      56.6799      0.00000
    396      56.7312      0.00000
    397      56.8699      0.00000
    398      57.1217      0.00000
    399      57.2970      0.00000
    400      57.3302      0.00000
    401      57.5643      0.00000
    402      57.7043      0.00000
    403      57.8100      0.00000
    404      57.8303      0.00000
    405      58.0017      0.00000
    406      58.1785      0.00000
    407      58.3328      0.00000
    408      58.4070      0.00000
    409      58.4950      0.00000
    410      58.6112      0.00000
    411      58.7292      0.00000
    412      58.8865      0.00000
    413      58.9684      0.00000
    414      59.0770      0.00000
    415      59.2507      0.00000
    416      59.4276      0.00000
    417      59.6224      0.00000
    418      59.6672      0.00000
    419      59.7497      0.00000
    420      59.8675      0.00000
    421      60.0783      0.00000
    422      60.1344      0.00000
    423      60.3343      0.00000
    424      60.4166      0.00000
    425      60.5602      0.00000
    426      60.6072      0.00000
    427      60.8990      0.00000
    428      61.1047      0.00000
    429      61.3301      0.00000
    430      61.4052      0.00000
    431      61.4800      0.00000
    432      61.6207      0.00000
    433      61.6855      0.00000
    434      61.7895      0.00000
    435      61.9765      0.00000
    436      62.1203      0.00000
    437      62.1677      0.00000
    438      62.3713      0.00000
    439      62.5781      0.00000
    440      62.7201      0.00000
    441      62.8130      0.00000
    442      63.0108      0.00000
    443      63.1146      0.00000
    444      63.2631      0.00000
    445      63.5091      0.00000
    446      63.5673      0.00000
    447      63.6642      0.00000
    448      63.7221      0.00000
    449      63.8825      0.00000
    450      64.0561      0.00000
    451      64.1456      0.00000
    452      64.2604      0.00000
    453      64.3237      0.00000
    454      64.5105      0.00000
    455      64.6276      0.00000
    456      64.7402      0.00000
    457      64.8743      0.00000
    458      64.9032      0.00000
    459      64.9573      0.00000
    460      65.0734      0.00000
    461      65.2564      0.00000
    462      65.4769      0.00000
    463      65.5631      0.00000
    464      65.7659      0.00000
    465      65.8806      0.00000
    466      66.0618      0.00000
    467      66.1867      0.00000
    468      66.2938      0.00000
    469      66.3641      0.00000
    470      66.4723      0.00000
    471      66.5414      0.00000
    472      66.6936      0.00000
    473      66.9115      0.00000
    474      67.0521      0.00000
    475      67.3453      0.00000
    476      67.5219      0.00000
    477      67.8775      0.00000
    478      68.0344      0.00000
    479      68.2140      0.00000
    480      68.4001      0.00000
    481      68.6608      0.00000
    482      68.9168      0.00000
    483      69.1286      0.00000
    484      69.2748      0.00000
    485      69.3821      0.00000
    486      69.5249      0.00000
    487      69.6786      0.00000
    488      70.0031      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
 -7.164   0.010  -0.010  -0.016   0.001  -7.390   0.010  -0.010
  0.010  -7.175  -0.003  -0.000   0.004   0.010  -7.402  -0.003
 -0.010  -0.003  -7.189   0.004  -0.001  -0.010  -0.003  -7.415
 -0.016  -0.000   0.004  -7.170   0.002  -0.016  -0.000   0.004
  0.001   0.004  -0.001   0.002  -7.162   0.001   0.004  -0.001
 -7.390   0.010  -0.010  -0.016   0.001  -7.606   0.010  -0.010
  0.010  -7.402  -0.003  -0.000   0.004   0.010  -7.618  -0.003
 -0.010  -0.003  -7.415   0.004  -0.001  -0.010  -0.003  -7.631
 -0.016  -0.000   0.004  -7.396   0.002  -0.016  -0.000   0.004
  0.001   0.004  -0.001   0.002  -7.389   0.001   0.004  -0.001
 -0.005   0.009   0.005  -0.006  -0.001  -0.005   0.009   0.004
 -0.012   0.017   0.009  -0.011  -0.002  -0.012   0.017   0.009
  0.024   0.008  -0.027   0.000  -0.038   0.024   0.008  -0.027
  0.000   0.023   0.002   0.015  -0.006   0.001   0.023   0.003
  0.031   0.000  -0.018  -0.004   0.022   0.031   0.001  -0.018
  0.031   0.009  -0.033   0.001  -0.047   0.031   0.009  -0.033
  0.001   0.029   0.002   0.020  -0.007   0.001   0.029   0.003
  0.039   0.001  -0.023  -0.005   0.029   0.039   0.001  -0.023
 total augmentation occupancy for first ion, spin component:           1
  2.367  -0.137  -0.318   0.276  -0.124  -3.454   0.149   0.417  -0.305   0.120  -0.251   0.019  -0.028   0.015  -0.056  -0.002
 -0.137   2.257  -0.027   0.360  -0.263   0.156  -3.308   0.015  -0.348   0.290  -0.116  -0.002  -0.015  -0.060  -0.020   0.001
 -0.318  -0.027   2.258  -0.163  -0.031   0.410   0.014  -3.328   0.181   0.066   0.098  -0.015  -0.032   0.023  -0.030   0.010
  0.276   0.360  -0.163   2.332  -0.156  -0.316  -0.352   0.176  -3.462   0.198   0.121   0.009   0.014  -0.083  -0.012  -0.001
 -0.124  -0.263  -0.031  -0.156   2.615   0.125   0.292   0.063   0.199  -3.621  -0.093  -0.001   0.007  -0.006   0.023   0.005
 -3.454   0.156   0.410  -0.316   0.125   5.425  -0.103  -0.638   0.237  -0.100   0.414  -0.022   0.047  -0.024   0.032   0.008
  0.149  -3.308   0.014  -0.352   0.292  -0.103   5.313   0.057   0.303  -0.440   0.171   0.015   0.017   0.059  -0.016   0.004
  0.417   0.015  -3.328   0.176   0.063  -0.638   0.057   5.258  -0.214  -0.097  -0.053   0.020   0.009  -0.027   0.024  -0.017
 -0.305  -0.348   0.181  -3.462   0.199   0.237   0.303  -0.214   5.561  -0.350  -0.142  -0.018  -0.021   0.077  -0.014   0.002
  0.120   0.290   0.066   0.198  -3.621  -0.100  -0.440  -0.097  -0.350   5.646   0.106  -0.003  -0.008   0.041  -0.000  -0.017
 -0.251  -0.116   0.098   0.121  -0.093   0.414   0.171  -0.053  -0.142   0.106   2.124  -0.093  -0.084  -0.010  -0.018   0.014
  0.019  -0.002  -0.015   0.009  -0.001  -0.022   0.015   0.020  -0.018  -0.003  -0.093   0.006  -0.002  -0.001  -0.000   0.000
 -0.028  -0.015  -0.032   0.014   0.007   0.047   0.017   0.009  -0.021  -0.008  -0.084  -0.002   0.285  -0.011  -0.013  -0.032
  0.015  -0.060   0.023  -0.083  -0.006  -0.024   0.059  -0.027   0.077   0.041  -0.010  -0.001  -0.011   0.275   0.024   0.001
 -0.056  -0.020  -0.030  -0.012   0.023   0.032  -0.016   0.024  -0.014  -0.000  -0.018  -0.000  -0.013   0.024   0.296   0.001
 -0.002   0.001   0.010  -0.001   0.005   0.008   0.004  -0.017   0.002  -0.017   0.014   0.000  -0.032   0.001   0.001   0.004
 -0.000   0.004  -0.005   0.007   0.001   0.002   0.000   0.006  -0.004  -0.008   0.001   0.000   0.002  -0.031  -0.004  -0.000
 -0.002   0.003   0.009   0.005  -0.010   0.013   0.001  -0.015  -0.007   0.015   0.008  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.348E+02 0.949E+02 0.309E+02   -.357E+02 -.968E+02 -.312E+02   0.160E+01 0.234E+01 -.507E-01   0.175E-02 -.124E-02 -.214E-02
   0.110E+02 -.911E+02 0.614E+02   -.104E+02 0.910E+02 -.613E+02   0.238E+00 -.409E+00 -.845E+00   0.286E-02 0.403E-02 -.318E-02
   0.192E+02 -.104E+03 -.351E+02   -.184E+02 0.103E+03 0.358E+02   0.805E-01 0.884E+00 0.103E+00   0.244E-02 0.135E-02 0.240E-02
   -.548E+02 -.865E+02 -.384E+02   0.576E+02 0.869E+02 0.363E+02   -.226E+01 -.168E+01 0.501E+00   -.485E-02 -.451E-02 0.141E-02
   0.129E+02 -.570E+02 0.353E+02   -.123E+02 0.554E+02 -.339E+02   -.785E+00 0.103E+01 -.117E+01   0.308E-03 -.119E-01 -.468E-02
   0.413E+02 -.247E+02 -.438E+02   -.434E+02 0.240E+02 0.455E+02   0.946E+00 0.125E+01 -.878E+00   0.633E-02 -.102E-01 0.544E-02
   -.282E+02 0.149E+03 -.636E+02   0.269E+02 -.149E+03 0.621E+02   0.592E+00 -.321E+00 0.133E+01   -.290E-02 -.394E-02 -.719E-03
   0.347E+01 -.429E+02 0.257E+02   -.500E+01 0.403E+02 -.266E+02   0.335E+00 0.239E+01 0.107E+01   -.226E-02 -.853E-02 -.592E-02
   0.952E+01 0.751E+02 -.239E+02   -.985E+01 -.753E+02 0.244E+02   0.136E+01 -.101E+00 -.193E+01   0.221E-02 -.103E-02 -.425E-03
   0.393E+01 0.903E+01 0.419E+00   -.373E+01 -.859E+01 -.197E+01   -.149E+00 -.715E+00 0.398E+00   0.178E-02 0.396E-02 0.341E-02
   -.624E+01 -.753E+02 0.188E+02   0.680E+01 0.748E+02 -.163E+02   -.105E+01 0.124E+01 0.150E-01   -.201E-02 0.106E-02 -.790E-03
   -.286E+02 0.129E+02 -.336E+02   0.282E+02 -.123E+02 0.329E+02   -.408E-01 0.693E+00 0.312E+00   -.239E-02 0.477E-02 0.128E-02
   -.188E+02 0.573E+02 0.201E+02   0.188E+02 -.565E+02 -.201E+02   0.138E+00 -.131E+01 0.103E+01   0.429E-03 0.314E-02 -.155E-02
   0.170E+02 0.410E+02 0.181E+02   -.174E+02 -.409E+02 -.178E+02   0.593E+00 -.949E+00 0.929E+00   0.187E-02 -.411E-02 0.208E-02
   -.582E+00 -.376E+02 -.806E+01   0.503E+00 0.388E+02 0.848E+01   0.258E+00 -.219E+00 0.146E+00   -.614E-03 0.730E-02 -.761E-03
   -.170E+02 0.754E+02 0.350E+02   0.174E+02 -.752E+02 -.362E+02   -.540E+00 0.203E+00 -.887E-01   -.436E-02 -.243E-02 0.241E-04
 -----------------------------------------------------------------------------------------------
   -.131E+01 -.428E+01 -.863E+00   0.213E-13 0.711E-13 -.213E-13   0.131E+01 0.431E+01 0.867E+00   0.605E-03 -.223E-01 -.413E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.24338      4.31367      5.92314         0.609482      0.413029     -0.378388
      5.30495      1.74523      5.62294         0.799537     -0.436862     -0.773869
      4.95892      1.30553      2.23861         0.863015      0.038803      0.740024
      2.41622      0.47733      2.68273         0.532849     -1.329365     -1.597955
      0.41863      0.11117      0.32371        -0.189184     -0.615108      0.256574
      0.21650      6.31410      3.52660        -1.137662      0.537911      0.839882
      1.96739      4.64081      1.62782        -0.700870      0.065161     -0.205534
      3.78297      0.06816      0.28448        -1.193793     -0.171455      0.199872
      5.13222      4.55150      1.87254         1.035741     -0.283829     -1.486767
      6.42313      3.05288      3.64688         0.052317     -0.265579     -1.145383
      2.26578      1.39229      4.93197        -0.492301      0.680260      2.518808
      3.22564      2.96750      3.12934        -0.462417      1.268974     -0.439699
      3.68262      3.52109      6.19568         0.120584     -0.444491      0.994036
      4.29768      5.64204      4.16901         0.132296     -0.912685      1.218940
      1.15368      2.34675      0.95843         0.177307      1.007781      0.566644
      2.02351      4.79135      4.93059        -0.145595      0.455305     -1.306433
 -----------------------------------------------------------------------------------
    total drift:                                0.001305      0.007850      0.000752


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.91558458 eV

  energy  without entropy=     -176.91964200  energy(sigma->0) =     -176.91693705
 
 d Force =-0.2102876E-01[-0.297E-01,-0.123E-01]  d Energy =-0.2095130E-01-0.775E-04
 d Force = 0.1331794E+01[ 0.127E+01, 0.140E+01]  d Ewald  = 0.1331911E+01-0.117E-03


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


    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  =      -176.915585  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.364455 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= 1.998 BETA=-1.001
     LOOP+:  cpu time    3.34: real time    3.36


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.38: real time    1.38
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.42

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2908542E-01  (-0.4469565E-04)
 number of electron     112.0000100 magnetization 
 augmentation part       25.2373236 magnetization 

 Broyden mixing:
  rms(total) = 0.33030E-02    rms(broyden)= 0.33008E-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  =     -6488.38688799
  -Hartree energ DENC   =      -990.27289449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03672320
  PAW double counting   =     15322.76789831   -14470.66664940
  entropy T*S    EENTRO =         0.00409415
  eigenvalues    EBANDS =      -259.62647185
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.88650400 eV

  energy without entropy =     -176.89059815  energy(sigma->0) =     -176.88786871


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2116563E-03  (-0.2495920E-03)
 number of electron     112.0000100 magnetization 
 augmentation part       25.2374365 magnetization 

 Broyden mixing:
  rms(total) = 0.20339E-02    rms(broyden)= 0.20323E-02
  rms(prec ) = 0.22142E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6969
  1.6969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6488.38688799
  -Hartree energ DENC   =      -990.27346422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03664844
  PAW double counting   =     15323.59642184   -14471.49496671
  entropy T*S    EENTRO =         0.00409367
  eigenvalues    EBANDS =      -259.62639426
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.88671565 eV

  energy without entropy =     -176.89080932  energy(sigma->0) =     -176.88808021


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  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    0.60: real time    0.61

 eigenvalue-minimisations  :   755
 total energy-change (2. order) : 0.6468144E-06  (-0.5245035E-05)
 number of electron     112.0000100 magnetization 
 augmentation part       25.2374365 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6488.38688799
  -Hartree energ DENC   =      -990.27082909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03679864
  PAW double counting   =     15324.04238289   -14471.94122440
  entropy T*S    EENTRO =         0.00409439
  eigenvalues    EBANDS =      -259.62858263
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.88671500 eV

  energy without entropy =     -176.89080939  energy(sigma->0) =     -176.88807980


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




 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 -36.3008       2 -36.5656       3 -36.5784       4 -36.2303       5 -33.8817
       6 -33.8686       7 -33.7906       8 -34.1530       9 -34.7333      10 -35.1799
      11 -34.6830      12 -34.3252      13 -38.8415      14 -38.7849      15 -38.7604
      16 -38.9444
 
 
 
 E-fermi :   6.3704     XC(G=0): -12.6567     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6863      2.00000
      2     -24.5479      2.00000
      3     -24.4755      2.00000
      4     -24.4747      2.00000
      5     -24.4347      2.00000
      6     -24.3713      2.00000
      7     -24.3069      2.00000
      8     -24.2260      2.00000
      9     -24.1773      2.00000
     10     -24.1312      2.00000
     11     -24.0750      2.00000
     12     -23.8525      2.00000
     13      -1.3886      2.00000
     14       1.2383      2.00000
     15       1.4028      2.00000
     16       1.6785      2.00000
     17       1.7505      2.00000
     18       1.8490      2.00000
     19       1.9332      2.00000
     20       2.2340      2.00000
     21       2.2530      2.00000
     22       2.3502      2.00000
     23       2.4333      2.00000
     24       2.6225      2.00000
     25       2.7255      2.00000
     26       2.8965      2.00000
     27       2.9684      2.00000
     28       3.0626      2.00000
     29       3.1728      2.00000
     30       3.3111      2.00000
     31       3.3868      2.00000
     32       3.4740      2.00000
     33       3.6549      2.00000
     34       3.7291      2.00000
     35       3.7402      2.00000
     36       3.8546      2.00000
     37       3.9091      2.00000
     38       4.1037      2.00000
     39       4.2554      2.00000
     40       4.2820      2.00000
     41       4.3482      2.00000
     42       4.5229      2.00000
     43       4.6901      2.00000
     44       4.7880      2.00000
     45       4.9648      2.00000
     46       5.0705      2.00000
     47       5.0964      2.00000
     48       5.2441      2.00000
     49       5.4179      2.00000
     50       5.4892      2.00000
     51       5.5373      2.00000
     52       5.6245      2.00000
     53       5.8003      2.00000
     54       5.9748      2.00000
     55       6.1801      2.00067
     56       6.3124      1.99933
     57       6.8754     -0.00000
     58       7.0934     -0.00000
     59       7.1881     -0.00000
     60       7.3085     -0.00000
     61       7.4153     -0.00000
     62       7.6110     -0.00000
     63       7.7500     -0.00000
     64       7.8187     -0.00000
     65       7.9179     -0.00000
     66       7.9976     -0.00000
     67       8.0251     -0.00000
     68       8.1615     -0.00000
     69       8.2814      0.00000
     70       8.4241      0.00000
     71       8.5302      0.00000
     72       8.6880      0.00000
     73       8.8580      0.00000
     74       8.9303      0.00000
     75       9.1861      0.00000
     76       9.3055      0.00000
     77       9.3139      0.00000
     78       9.4342      0.00000
     79       9.6083      0.00000
     80       9.7109      0.00000
     81       9.7863      0.00000
     82       9.8168      0.00000
     83       9.8978      0.00000
     84       9.9152      0.00000
     85      10.1788      0.00000
     86      10.3088      0.00000
     87      10.3369      0.00000
     88      10.4995      0.00000
     89      10.6395      0.00000
     90      10.7958      0.00000
     91      10.8250      0.00000
     92      10.9857      0.00000
     93      11.1565      0.00000
     94      11.1972      0.00000
     95      11.2803      0.00000
     96      11.3584      0.00000
     97      11.4622      0.00000
     98      11.6975      0.00000
     99      11.9034      0.00000
    100      11.9384      0.00000
    101      12.0806      0.00000
    102      12.3214      0.00000
    103      12.6575      0.00000
    104      12.8308      0.00000
    105      13.2748      0.00000
    106      14.7860      0.00000
    107      15.1387      0.00000
    108      15.6796      0.00000
    109      16.2714      0.00000
    110      16.3157      0.00000
    111      16.6423      0.00000
    112      16.9004      0.00000
    113      17.3013      0.00000
    114      17.5770      0.00000
    115      17.6397      0.00000
    116      17.7647      0.00000
    117      18.1254      0.00000
    118      18.3049      0.00000
    119      18.9641      0.00000
    120      19.1478      0.00000
    121      19.3364      0.00000
    122      19.4291      0.00000
    123      19.6036      0.00000
    124      19.7534      0.00000
    125      19.8160      0.00000
    126      20.2995      0.00000
    127      20.3729      0.00000
    128      20.4551      0.00000
    129      20.5437      0.00000
    130      20.7661      0.00000
    131      20.8114      0.00000
    132      20.9299      0.00000
    133      21.0353      0.00000
    134      21.5252      0.00000
    135      21.6820      0.00000
    136      21.8905      0.00000
    137      22.0855      0.00000
    138      22.2387      0.00000
    139      22.3296      0.00000
    140      22.4952      0.00000
    141      22.6518      0.00000
    142      22.8519      0.00000
    143      23.0374      0.00000
    144      23.2684      0.00000
    145      23.4434      0.00000
    146      23.5626      0.00000
    147      23.7529      0.00000
    148      23.8059      0.00000
    149      24.1804      0.00000
    150      24.3002      0.00000
    151      24.6799      0.00000
    152      24.8081      0.00000
    153      24.9578      0.00000
    154      25.2287      0.00000
    155      25.5332      0.00000
    156      25.6224      0.00000
    157      25.7628      0.00000
    158      25.8250      0.00000
    159      25.9974      0.00000
    160      26.2962      0.00000
    161      26.4578      0.00000
    162      26.6998      0.00000
    163      26.9615      0.00000
    164      27.1780      0.00000
    165      27.2727      0.00000
    166      27.4834      0.00000
    167      27.7646      0.00000
    168      28.0861      0.00000
    169      28.3473      0.00000
    170      28.3921      0.00000
    171      28.4775      0.00000
    172      28.4963      0.00000
    173      28.6276      0.00000
    174      29.2194      0.00000
    175      29.3651      0.00000
    176      29.4141      0.00000
    177      29.5396      0.00000
    178      29.7201      0.00000
    179      30.0251      0.00000
    180      30.4043      0.00000
    181      30.4379      0.00000
    182      30.7780      0.00000
    183      30.9940      0.00000
    184      31.1445      0.00000
    185      31.2631      0.00000
    186      31.3560      0.00000
    187      31.4506      0.00000
    188      31.5860      0.00000
    189      31.9081      0.00000
    190      32.1299      0.00000
    191      32.3860      0.00000
    192      32.5891      0.00000
    193      32.6479      0.00000
    194      32.9076      0.00000
    195      32.9654      0.00000
    196      33.0211      0.00000
    197      33.1985      0.00000
    198      33.4753      0.00000
    199      33.6579      0.00000
    200      33.7010      0.00000
    201      33.7376      0.00000
    202      34.2111      0.00000
    203      34.3168      0.00000
    204      34.3387      0.00000
    205      34.3769      0.00000
    206      34.4468      0.00000
    207      34.6236      0.00000
    208      34.6991      0.00000
    209      34.7570      0.00000
    210      34.7847      0.00000
    211      35.0254      0.00000
    212      35.1556      0.00000
    213      35.2622      0.00000
    214      35.3931      0.00000
    215      35.7097      0.00000
    216      35.8388      0.00000
    217      35.9711      0.00000
    218      36.0492      0.00000
    219      36.3354      0.00000
    220      36.5052      0.00000
    221      36.6954      0.00000
    222      36.8013      0.00000
    223      37.0111      0.00000
    224      37.1302      0.00000
    225      37.2700      0.00000
    226      37.3574      0.00000
    227      37.5076      0.00000
    228      37.5981      0.00000
    229      37.7634      0.00000
    230      37.8658      0.00000
    231      37.9712      0.00000
    232      38.1526      0.00000
    233      38.3139      0.00000
    234      38.3434      0.00000
    235      38.5240      0.00000
    236      38.6435      0.00000
    237      38.8225      0.00000
    238      38.9816      0.00000
    239      39.1116      0.00000
    240      39.2924      0.00000
    241      39.3422      0.00000
    242      39.4450      0.00000
    243      39.5802      0.00000
    244      39.6752      0.00000
    245      39.9403      0.00000
    246      40.0321      0.00000
    247      40.3364      0.00000
    248      40.4962      0.00000
    249      40.6079      0.00000
    250      40.6545      0.00000
    251      40.8110      0.00000
    252      40.8367      0.00000
    253      41.0135      0.00000
    254      41.2386      0.00000
    255      41.2555      0.00000
    256      41.4838      0.00000
    257      41.4978      0.00000
    258      41.5369      0.00000
    259      41.5703      0.00000
    260      41.6106      0.00000
    261      41.6177      0.00000
    262      41.6610      0.00000
    263      41.6688      0.00000
    264      41.6914      0.00000
    265      41.7114      0.00000
    266      41.7435      0.00000
    267      41.7716      0.00000
    268      41.7950      0.00000
    269      41.8187      0.00000
    270      41.8585      0.00000
    271      41.8858      0.00000
    272      41.9053      0.00000
    273      41.9457      0.00000
    274      41.9682      0.00000
    275      41.9945      0.00000
    276      42.0109      0.00000
    277      42.0707      0.00000
    278      42.0944      0.00000
    279      42.1597      0.00000
    280      42.1856      0.00000
    281      42.2722      0.00000
    282      42.3040      0.00000
    283      42.3152      0.00000
    284      42.3555      0.00000
    285      42.3921      0.00000
    286      42.5355      0.00000
    287      42.5706      0.00000
    288      42.5884      0.00000
    289      42.6633      0.00000
    290      42.7707      0.00000
    291      42.9683      0.00000
    292      43.0307      0.00000
    293      43.0528      0.00000
    294      43.1899      0.00000
    295      43.3695      0.00000
    296      43.5455      0.00000
    297      43.8267      0.00000
    298      43.9215      0.00000
    299      44.2364      0.00000
    300      44.3141      0.00000
    301      44.4769      0.00000
    302      44.5801      0.00000
    303      44.7219      0.00000
    304      44.8021      0.00000
    305      44.8285      0.00000
    306      45.1666      0.00000
    307      45.3192      0.00000
    308      45.4433      0.00000
    309      45.6293      0.00000
    310      45.9260      0.00000
    311      45.9422      0.00000
    312      45.9772      0.00000
    313      46.1749      0.00000
    314      46.3814      0.00000
    315      46.5124      0.00000
    316      46.7514      0.00000
    317      46.8231      0.00000
    318      46.9303      0.00000
    319      47.0922      0.00000
    320      47.1800      0.00000
    321      47.2946      0.00000
    322      47.3355      0.00000
    323      47.3980      0.00000
    324      47.5693      0.00000
    325      47.5834      0.00000
    326      47.6236      0.00000
    327      47.6702      0.00000
    328      47.7151      0.00000
    329      47.7910      0.00000
    330      47.8516      0.00000
    331      47.8584      0.00000
    332      47.8853      0.00000
    333      47.9100      0.00000
    334      48.0535      0.00000
    335      48.1392      0.00000
    336      48.2460      0.00000
    337      48.3774      0.00000
    338      48.4275      0.00000
    339      48.5021      0.00000
    340      48.8365      0.00000
    341      48.9977      0.00000
    342      49.1151      0.00000
    343      49.3049      0.00000
    344      49.5029      0.00000
    345      49.5103      0.00000
    346      49.6258      0.00000
    347      49.8563      0.00000
    348      49.9564      0.00000
    349      50.1182      0.00000
    350      50.2569      0.00000
    351      50.4301      0.00000
    352      50.4452      0.00000
    353      50.7536      0.00000
    354      50.9193      0.00000
    355      51.0886      0.00000
    356      51.3046      0.00000
    357      51.4114      0.00000
    358      51.5964      0.00000
    359      51.8216      0.00000
    360      51.9362      0.00000
    361      52.0813      0.00000
    362      52.1277      0.00000
    363      52.1869      0.00000
    364      52.4577      0.00000
    365      52.5061      0.00000
    366      52.7331      0.00000
    367      52.8815      0.00000
    368      52.9564      0.00000
    369      53.2190      0.00000
    370      53.2860      0.00000
    371      53.4969      0.00000
    372      53.5962      0.00000
    373      53.6061      0.00000
    374      53.8421      0.00000
    375      53.8719      0.00000
    376      53.9772      0.00000
    377      54.1165      0.00000
    378      54.1489      0.00000
    379      54.4338      0.00000
    380      54.6221      0.00000
    381      54.7084      0.00000
    382      54.8386      0.00000
    383      54.9862      0.00000
    384      55.1412      0.00000
    385      55.2435      0.00000
    386      55.3253      0.00000
    387      55.5557      0.00000
    388      55.7782      0.00000
    389      55.8422      0.00000
    390      56.0842      0.00000
    391      56.2572      0.00000
    392      56.3639      0.00000
    393      56.4365      0.00000
    394      56.5599      0.00000
    395      56.6707      0.00000
    396      56.7344      0.00000
    397      56.8699      0.00000
    398      57.1149      0.00000
    399      57.3005      0.00000
    400      57.3345      0.00000
    401      57.5610      0.00000
    402      57.7121      0.00000
    403      57.8271      0.00000
    404      57.8503      0.00000
    405      57.9904      0.00000
    406      58.1804      0.00000
    407      58.3337      0.00000
    408      58.4171      0.00000
    409      58.5162      0.00000
    410      58.6211      0.00000
    411      58.7354      0.00000
    412      58.8675      0.00000
    413      58.9660      0.00000
    414      59.0850      0.00000
    415      59.2360      0.00000
    416      59.4181      0.00000
    417      59.6387      0.00000
    418      59.6639      0.00000
    419      59.7319      0.00000
    420      59.8631      0.00000
    421      60.0793      0.00000
    422      60.1259      0.00000
    423      60.3326      0.00000
    424      60.4056      0.00000
    425      60.5601      0.00000
    426      60.6184      0.00000
    427      60.8871      0.00000
    428      61.0832      0.00000
    429      61.3158      0.00000
    430      61.4082      0.00000
    431      61.4833      0.00000
    432      61.6327      0.00000
    433      61.7126      0.00000
    434      61.7880      0.00000
    435      61.9689      0.00000
    436      62.0951      0.00000
    437      62.1642      0.00000
    438      62.3575      0.00000
    439      62.5678      0.00000
    440      62.7251      0.00000
    441      62.8018      0.00000
    442      63.0108      0.00000
    443      63.1263      0.00000
    444      63.2786      0.00000
    445      63.5068      0.00000
    446      63.5797      0.00000
    447      63.6590      0.00000
    448      63.7434      0.00000
    449      63.8602      0.00000
    450      64.0574      0.00000
    451      64.1315      0.00000
    452      64.2677      0.00000
    453      64.3285      0.00000
    454      64.4955      0.00000
    455      64.6344      0.00000
    456      64.7462      0.00000
    457      64.8558      0.00000
    458      64.9096      0.00000
    459      64.9552      0.00000
    460      65.0866      0.00000
    461      65.2705      0.00000
    462      65.4719      0.00000
    463      65.5640      0.00000
    464      65.7891      0.00000
    465      65.8894      0.00000
    466      66.0715      0.00000
    467      66.1882      0.00000
    468      66.2812      0.00000
    469      66.3821      0.00000
    470      66.4524      0.00000
    471      66.5431      0.00000
    472      66.7207      0.00000
    473      66.9005      0.00000
    474      67.0499      0.00000
    475      67.3664      0.00000
    476      67.5214      0.00000
    477      67.8712      0.00000
    478      68.0547      0.00000
    479      68.2124      0.00000
    480      68.3938      0.00000
    481      68.6554      0.00000
    482      68.9018      0.00000
    483      69.1051      0.00000
    484      69.3097      0.00000
    485      69.3641      0.00000
    486      69.5527      0.00000
    487      69.6926      0.00000
    488      69.9339      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
 -7.162   0.010  -0.010  -0.017   0.001  -7.388   0.010  -0.010
  0.010  -7.173  -0.003   0.000   0.004   0.010  -7.399  -0.003
 -0.010  -0.003  -7.186   0.004  -0.001  -0.010  -0.003  -7.412
 -0.017   0.000   0.004  -7.167   0.002  -0.016   0.000   0.004
  0.001   0.004  -0.001   0.002  -7.161   0.001   0.004  -0.001
 -7.388   0.010  -0.010  -0.016   0.001  -7.604   0.010  -0.010
  0.010  -7.399  -0.003   0.000   0.004   0.010  -7.615  -0.003
 -0.010  -0.003  -7.412   0.004  -0.001  -0.010  -0.003  -7.628
 -0.016   0.000   0.004  -7.393   0.002  -0.016  -0.000   0.004
  0.001   0.004  -0.001   0.002  -7.387   0.001   0.004  -0.001
 -0.005   0.009   0.004  -0.006  -0.001  -0.005   0.009   0.004
 -0.012   0.017   0.008  -0.011  -0.002  -0.012   0.018   0.008
  0.025   0.006  -0.027   0.001  -0.038   0.025   0.006  -0.027
  0.001   0.023   0.000   0.016  -0.006   0.001   0.023   0.000
  0.032   0.001  -0.019  -0.006   0.024   0.032   0.001  -0.019
  0.032   0.007  -0.033   0.001  -0.047   0.033   0.007  -0.034
  0.001   0.029  -0.000   0.022  -0.007   0.001   0.029  -0.000
  0.040   0.001  -0.024  -0.008   0.031   0.040   0.001  -0.024
 total augmentation occupancy for first ion, spin component:           1
  2.384  -0.135  -0.321   0.284  -0.131  -3.476   0.146   0.421  -0.313   0.125  -0.252   0.019  -0.028   0.016  -0.057  -0.002
 -0.135   2.262  -0.032   0.360  -0.265   0.153  -3.310   0.021  -0.346   0.290  -0.114  -0.002  -0.011  -0.065  -0.020   0.001
 -0.321  -0.032   2.269  -0.169  -0.030   0.414   0.020  -3.342   0.189   0.063   0.099  -0.015  -0.033   0.024  -0.029   0.011
  0.284   0.360  -0.169   2.348  -0.151  -0.324  -0.351   0.183  -3.481   0.194   0.123   0.009   0.014  -0.083  -0.010  -0.001
 -0.131  -0.265  -0.030  -0.151   2.622   0.130   0.292   0.061   0.194  -3.634  -0.095  -0.001   0.008  -0.005   0.025   0.005
 -3.476   0.153   0.414  -0.324   0.130   5.454  -0.101  -0.642   0.245  -0.106   0.412  -0.022   0.047  -0.023   0.032   0.008
  0.146  -3.310   0.020  -0.351   0.292  -0.101   5.316   0.052   0.301  -0.440   0.169   0.015   0.013   0.061  -0.014   0.004
  0.421   0.021  -3.342   0.183   0.061  -0.642   0.052   5.275  -0.220  -0.096  -0.055   0.020   0.009  -0.030   0.022  -0.017
 -0.313  -0.346   0.189  -3.481   0.194   0.245   0.301  -0.220   5.583  -0.347  -0.143  -0.018  -0.020   0.075  -0.017   0.002
  0.125   0.290   0.063   0.194  -3.634  -0.106  -0.440  -0.096  -0.347   5.663   0.108  -0.004  -0.010   0.041   0.000  -0.016
 -0.252  -0.114   0.099   0.123  -0.095   0.412   0.169  -0.055  -0.143   0.108   2.125  -0.093  -0.084  -0.012  -0.019   0.014
  0.019  -0.002  -0.015   0.009  -0.001  -0.022   0.015   0.020  -0.018  -0.004  -0.093   0.006  -0.002  -0.001  -0.000   0.000
 -0.028  -0.011  -0.033   0.014   0.008   0.047   0.013   0.009  -0.020  -0.010  -0.084  -0.002   0.287  -0.011  -0.013  -0.032
  0.016  -0.065   0.024  -0.083  -0.005  -0.023   0.061  -0.030   0.075   0.041  -0.012  -0.001  -0.011   0.276   0.024   0.001
 -0.057  -0.020  -0.029  -0.010   0.025   0.032  -0.014   0.022  -0.017   0.000  -0.019  -0.000  -0.013   0.024   0.296   0.001
 -0.002   0.001   0.011  -0.001   0.005   0.008   0.004  -0.017   0.002  -0.016   0.014   0.000  -0.032   0.001   0.001   0.004
 -0.001   0.005  -0.004   0.006   0.001   0.002  -0.000   0.005  -0.003  -0.009   0.000   0.000   0.002  -0.031  -0.004  -0.000
 -0.002   0.003   0.009   0.006  -0.011   0.014   0.000  -0.015  -0.008   0.016   0.008  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.343E+02 0.953E+02 0.300E+02   -.354E+02 -.972E+02 -.302E+02   0.167E+01 0.237E+01 -.781E-01   -.775E-03 -.272E-02 -.172E-02
   0.108E+02 -.910E+02 0.606E+02   -.102E+02 0.910E+02 -.605E+02   0.225E+00 -.446E+00 -.828E+00   0.483E-02 0.114E-01 -.458E-02
   0.193E+02 -.105E+03 -.332E+02   -.185E+02 0.104E+03 0.337E+02   0.100E+00 0.944E+00 0.103E+00   0.229E-02 0.354E-02 0.443E-02
   -.531E+02 -.850E+02 -.373E+02   0.558E+02 0.851E+02 0.350E+02   -.229E+01 -.160E+01 0.431E+00   -.357E-02 -.659E-02 0.155E-02
   0.122E+02 -.572E+02 0.344E+02   -.117E+02 0.555E+02 -.329E+02   -.736E+00 0.106E+01 -.114E+01   -.720E-02 -.284E-01 -.102E-01
   0.381E+02 -.246E+02 -.436E+02   -.397E+02 0.239E+02 0.453E+02   0.727E+00 0.124E+01 -.824E+00   -.156E-02 -.156E-01 0.191E-02
   -.274E+02 0.149E+03 -.648E+02   0.262E+02 -.149E+03 0.633E+02   0.577E+00 -.309E+00 0.124E+01   -.774E-02 -.496E-02 0.241E-02
   0.373E+01 -.434E+02 0.250E+02   -.520E+01 0.409E+02 -.258E+02   0.283E+00 0.242E+01 0.104E+01   0.569E-02 -.153E-01 -.134E-02
   0.947E+01 0.758E+02 -.232E+02   -.982E+01 -.760E+02 0.236E+02   0.134E+01 -.126E+00 -.200E+01   0.393E-02 -.329E-02 -.215E-02
   0.362E+01 0.935E+01 0.966E+00   -.341E+01 -.892E+01 -.248E+01   -.133E+00 -.773E+00 0.378E+00   -.131E-02 0.747E-02 0.615E-02
   -.632E+01 -.752E+02 0.184E+02   0.684E+01 0.747E+02 -.158E+02   -.956E+00 0.118E+01 -.437E-01   -.212E-02 0.313E-02 -.332E-02
   -.282E+02 0.111E+02 -.332E+02   0.277E+02 -.103E+02 0.324E+02   0.250E-01 0.826E+00 0.380E+00   0.167E-03 0.719E-02 0.391E-03
   -.186E+02 0.578E+02 0.197E+02   0.186E+02 -.569E+02 -.197E+02   0.121E+00 -.134E+01 0.109E+01   0.823E-02 0.494E-02 -.956E-03
   0.184E+02 0.419E+02 0.178E+02   -.189E+02 -.419E+02 -.174E+02   0.513E+00 -.931E+00 0.916E+00   0.616E-02 -.824E-02 0.410E-03
   -.575E+00 -.381E+02 -.848E+01   0.526E+00 0.394E+02 0.892E+01   0.190E+00 -.250E+00 0.188E+00   -.449E-02 0.136E-01 -.748E-03
   -.168E+02 0.750E+02 0.361E+02   0.173E+02 -.747E+02 -.374E+02   -.556E+00 0.207E+00 -.134E+00   -.909E-02 -.606E-02 0.390E-03
 -----------------------------------------------------------------------------------------------
   -.110E+01 -.442E+01 -.713E+00   0.000E+00 0.114E-12 0.213E-13   0.111E+01 0.447E+01 0.722E+00   -.656E-02 -.399E-01 -.735E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.24557      4.31637      5.91439         0.597549      0.423237     -0.307303
      5.29880      1.74834      5.62449         0.832963     -0.523853     -0.788115
      4.95660      1.30339      2.24512         0.826981      0.094621      0.630143
      2.42348      0.48597      2.69451         0.347437     -1.523616     -1.818628
      0.41694      0.11231      0.31883        -0.190239     -0.589868      0.354021
      0.20836      6.31878      3.51840        -0.853697      0.466115      0.962591
      1.97041      4.64598      1.62750        -0.687229      0.012112     -0.209683
      3.78369      0.06261      0.28200        -1.179031     -0.100671      0.235761
      5.13529      4.55023      1.87454         1.001713     -0.310558     -1.599612
      6.42438      3.05592      3.64612         0.071592     -0.331051     -1.132512
      2.25900      1.39288      4.93582        -0.436522      0.638574      2.540563
      3.22164      2.95855      3.12973        -0.413741      1.574191     -0.397181
      3.68468      3.52316      6.19748         0.062556     -0.428299      1.039086
      4.30205      5.63742      4.16793         0.002633     -0.913386      1.255117
      1.15674      2.34645      0.95275         0.137487      1.050405      0.630299
      2.02292      4.79153      4.93232        -0.119099      0.469450     -1.391947
 -----------------------------------------------------------------------------------
    total drift:                                0.001350      0.007403      0.002597


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.88671500 eV

  energy  without entropy=     -176.89080939  energy(sigma->0) =     -176.88807980
 
 d Force =-0.2894842E-01[-0.376E-01,-0.203E-01]  d Energy =-0.2886957E-01-0.788E-04
 d Force = 0.1144504E+01[ 0.108E+01, 0.121E+01]  d Ewald  = 0.1144627E+01-0.123E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0094

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.886715  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.335586 eV

  maximum distance moved by ions :      0.24E-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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time    3.46: real time    3.48


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.40: 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  :  1664
 total energy-change (2. order) : 0.3650231E-01  (-0.9869540E-04)
 number of electron     112.0000089 magnetization 
 augmentation part       25.2394900 magnetization 

 Broyden mixing:
  rms(total) = 0.35328E-02    rms(broyden)= 0.35305E-02
  rms(prec ) = 0.38197E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6489.33013249
  -Hartree energ DENC   =      -989.10590343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05736175
  PAW double counting   =     15323.96902493   -14471.88942555
  entropy T*S    EENTRO =         0.00415601
  eigenvalues    EBANDS =      -259.77170153
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.85021335 eV

  energy without entropy =     -176.85436936  energy(sigma->0) =     -176.85159868


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.2929964E-03  (-0.3288963E-03)
 number of electron     112.0000089 magnetization 
 augmentation part       25.2395905 magnetization 

 Broyden mixing:
  rms(total) = 0.22077E-02    rms(broyden)= 0.22057E-02
  rms(prec ) = 0.29356E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2695
  1.2695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6489.33013249
  -Hartree energ DENC   =      -989.11309283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05690163
  PAW double counting   =     15323.03099523   -14470.95065877
  entropy T*S    EENTRO =         0.00415713
  eigenvalues    EBANDS =      -259.76600346
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.85050634 eV

  energy without entropy =     -176.85466348  energy(sigma->0) =     -176.85189205


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  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    0.60: real time    0.61

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.7474853E-05  (-0.7254041E-05)
 number of electron     112.0000089 magnetization 
 augmentation part       25.2395905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6489.33013249
  -Hartree energ DENC   =      -989.11093590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05709763
  PAW double counting   =     15322.54944054   -14470.46919246
  entropy T*S    EENTRO =         0.00415612
  eigenvalues    EBANDS =      -259.76786750
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.85049887 eV

  energy without entropy =     -176.85465499  energy(sigma->0) =     -176.85188424


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




 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 -36.2950       2 -36.5661       3 -36.5747       4 -36.2250       5 -33.8806
       6 -33.8659       7 -33.8094       8 -34.1579       9 -34.7329      10 -35.1761
      11 -34.6759      12 -34.3299      13 -38.8354      14 -38.7775      15 -38.7623
      16 -38.9450
 
 
 
 E-fermi :   6.3676     XC(G=0): -12.6562     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6903      2.00000
      2     -24.5535      2.00000
      3     -24.4798      2.00000
      4     -24.4756      2.00000
      5     -24.4346      2.00000
      6     -24.3712      2.00000
      7     -24.3137      2.00000
      8     -24.2288      2.00000
      9     -24.1790      2.00000
     10     -24.1337      2.00000
     11     -24.0812      2.00000
     12     -23.8604      2.00000
     13      -1.3877      2.00000
     14       1.2378      2.00000
     15       1.3977      2.00000
     16       1.6833      2.00000
     17       1.7519      2.00000
     18       1.8500      2.00000
     19       1.9326      2.00000
     20       2.2303      2.00000
     21       2.2529      2.00000
     22       2.3499      2.00000
     23       2.4305      2.00000
     24       2.6225      2.00000
     25       2.7202      2.00000
     26       2.8945      2.00000
     27       2.9701      2.00000
     28       3.0714      2.00000
     29       3.1764      2.00000
     30       3.3139      2.00000
     31       3.3827      2.00000
     32       3.4733      2.00000
     33       3.6526      2.00000
     34       3.7260      2.00000
     35       3.7400      2.00000
     36       3.8400      2.00000
     37       3.9138      2.00000
     38       4.1027      2.00000
     39       4.2451      2.00000
     40       4.2822      2.00000
     41       4.3398      2.00000
     42       4.5256      2.00000
     43       4.6959      2.00000
     44       4.7977      2.00000
     45       4.9637      2.00000
     46       5.0573      2.00000
     47       5.1059      2.00000
     48       5.2396      2.00000
     49       5.4142      2.00000
     50       5.4807      2.00000
     51       5.5390      2.00000
     52       5.6290      2.00000
     53       5.7965      2.00000
     54       5.9819      2.00000
     55       6.1848      2.00115
     56       6.3097      1.99885
     57       6.8764     -0.00000
     58       7.0718     -0.00000
     59       7.1896     -0.00000
     60       7.3111     -0.00000
     61       7.4316     -0.00000
     62       7.6098     -0.00000
     63       7.7542     -0.00000
     64       7.8318     -0.00000
     65       7.9116     -0.00000
     66       8.0001     -0.00000
     67       8.0255     -0.00000
     68       8.1658     -0.00000
     69       8.2737      0.00000
     70       8.4287      0.00000
     71       8.5154      0.00000
     72       8.6963      0.00000
     73       8.8707      0.00000
     74       8.9376      0.00000
     75       9.1815      0.00000
     76       9.3095      0.00000
     77       9.3160      0.00000
     78       9.4381      0.00000
     79       9.6114      0.00000
     80       9.7088      0.00000
     81       9.7813      0.00000
     82       9.8192      0.00000
     83       9.9014      0.00000
     84       9.9070      0.00000
     85      10.1613      0.00000
     86      10.3005      0.00000
     87      10.3322      0.00000
     88      10.4942      0.00000
     89      10.6321      0.00000
     90      10.7905      0.00000
     91      10.8409      0.00000
     92      10.9809      0.00000
     93      11.1577      0.00000
     94      11.2093      0.00000
     95      11.2773      0.00000
     96      11.3728      0.00000
     97      11.4728      0.00000
     98      11.6962      0.00000
     99      11.9036      0.00000
    100      11.9534      0.00000
    101      12.0863      0.00000
    102      12.3154      0.00000
    103      12.6589      0.00000
    104      12.8366      0.00000
    105      13.2776      0.00000
    106      14.7907      0.00000
    107      15.1397      0.00000
    108      15.6778      0.00000
    109      16.2629      0.00000
    110      16.3209      0.00000
    111      16.6364      0.00000
    112      16.8987      0.00000
    113      17.2943      0.00000
    114      17.5711      0.00000
    115      17.6367      0.00000
    116      17.7456      0.00000
    117      18.1317      0.00000
    118      18.2986      0.00000
    119      18.9692      0.00000
    120      19.1643      0.00000
    121      19.3472      0.00000
    122      19.4210      0.00000
    123      19.6172      0.00000
    124      19.7461      0.00000
    125      19.8178      0.00000
    126      20.2990      0.00000
    127      20.3811      0.00000
    128      20.4565      0.00000
    129      20.5310      0.00000
    130      20.7635      0.00000
    131      20.8096      0.00000
    132      20.9141      0.00000
    133      21.0510      0.00000
    134      21.5355      0.00000
    135      21.6861      0.00000
    136      21.8736      0.00000
    137      22.1056      0.00000
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    450      64.0587      0.00000
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    483      69.0770      0.00000
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    485      69.3991      0.00000
    486      69.5749      0.00000
    487      69.6983      0.00000
    488      69.8922      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
 -7.160   0.009  -0.010  -0.017   0.001  -7.387   0.009  -0.010
  0.009  -7.171  -0.004   0.000   0.004   0.009  -7.398  -0.003
 -0.010  -0.004  -7.184   0.004  -0.002  -0.010  -0.003  -7.410
 -0.017   0.000   0.004  -7.165   0.002  -0.017   0.000   0.004
  0.001   0.004  -0.002   0.002  -7.160   0.001   0.004  -0.002
 -7.387   0.009  -0.010  -0.017   0.001  -7.603   0.009  -0.010
  0.009  -7.398  -0.003   0.000   0.004   0.009  -7.614  -0.003
 -0.010  -0.003  -7.410   0.004  -0.002  -0.010  -0.003  -7.626
 -0.017   0.000   0.004  -7.391   0.002  -0.017   0.000   0.004
  0.001   0.004  -0.002   0.002  -7.386   0.001   0.004  -0.002
 -0.005   0.009   0.004  -0.006  -0.001  -0.005   0.009   0.004
 -0.012   0.017   0.008  -0.011  -0.003  -0.012   0.018   0.007
  0.026   0.004  -0.027   0.001  -0.038   0.026   0.004  -0.027
  0.001   0.023  -0.002   0.018  -0.006   0.001   0.023  -0.002
  0.032   0.001  -0.019  -0.008   0.025   0.032   0.001  -0.020
  0.034   0.004  -0.034   0.001  -0.048   0.034   0.004  -0.034
  0.001   0.030  -0.003   0.024  -0.007   0.001   0.029  -0.003
  0.040   0.001  -0.025  -0.011   0.033   0.040   0.001  -0.025
 total augmentation occupancy for first ion, spin component:           1
  2.403  -0.133  -0.323   0.291  -0.137  -3.501   0.144   0.425  -0.322   0.131  -0.252   0.018  -0.029   0.017  -0.057  -0.002
 -0.133   2.269  -0.037   0.361  -0.267   0.150  -3.316   0.026  -0.344   0.291  -0.111  -0.002  -0.008  -0.069  -0.020   0.001
 -0.323  -0.037   2.283  -0.176  -0.029   0.418   0.025  -3.360   0.197   0.061   0.100  -0.014  -0.033   0.025  -0.028   0.011
  0.291   0.361  -0.176   2.366  -0.147  -0.332  -0.349   0.191  -3.503   0.190   0.124   0.009   0.013  -0.082  -0.008  -0.001
 -0.137  -0.267  -0.029  -0.147   2.631   0.136   0.292   0.058   0.189  -3.650  -0.098  -0.001   0.010  -0.004   0.026   0.004
 -3.501   0.150   0.418  -0.332   0.136   5.487  -0.099  -0.645   0.253  -0.111   0.410  -0.021   0.047  -0.021   0.032   0.009
  0.144  -3.316   0.025  -0.349   0.292  -0.099   5.323   0.047   0.299  -0.440   0.167   0.016   0.010   0.064  -0.012   0.003
  0.425   0.026  -3.360   0.191   0.058  -0.645   0.047   5.295  -0.226  -0.095  -0.056   0.019   0.010  -0.032   0.021  -0.017
 -0.322  -0.344   0.197  -3.503   0.189   0.253   0.299  -0.226   5.609  -0.343  -0.143  -0.018  -0.018   0.074  -0.021   0.002
  0.131   0.291   0.061   0.190  -3.650  -0.111  -0.440  -0.095  -0.343   5.684   0.109  -0.004  -0.012   0.041   0.000  -0.016
 -0.252  -0.111   0.100   0.124  -0.098   0.410   0.167  -0.056  -0.143   0.109   2.126  -0.093  -0.084  -0.014  -0.021   0.014
  0.018  -0.002  -0.014   0.009  -0.001  -0.021   0.016   0.019  -0.018  -0.004  -0.093   0.006  -0.002  -0.001  -0.000   0.000
 -0.029  -0.008  -0.033   0.013   0.010   0.047   0.010   0.010  -0.018  -0.012  -0.084  -0.002   0.288  -0.011  -0.013  -0.032
  0.017  -0.069   0.025  -0.082  -0.004  -0.021   0.064  -0.032   0.074   0.041  -0.014  -0.001  -0.011   0.276   0.025   0.001
 -0.057  -0.020  -0.028  -0.008   0.026   0.032  -0.012   0.021  -0.021   0.000  -0.021  -0.000  -0.013   0.025   0.297   0.001
 -0.002   0.001   0.011  -0.001   0.004   0.009   0.003  -0.017   0.002  -0.016   0.014   0.000  -0.032   0.001   0.001   0.004
 -0.001   0.005  -0.004   0.006   0.001   0.001  -0.001   0.005  -0.001  -0.009  -0.000   0.000   0.002  -0.031  -0.004  -0.000
 -0.003   0.003   0.009   0.006  -0.012   0.014   0.000  -0.015  -0.009   0.017   0.009  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.340E+02 0.957E+02 0.291E+02   -.351E+02 -.977E+02 -.292E+02   0.175E+01 0.240E+01 -.105E+00   -.416E-02 0.104E-02 0.356E-02
   0.108E+02 -.910E+02 0.597E+02   -.101E+02 0.909E+02 -.597E+02   0.207E+00 -.478E+00 -.806E+00   -.659E-02 -.757E-02 0.340E-02
   0.195E+02 -.106E+03 -.311E+02   -.188E+02 0.105E+03 0.315E+02   0.120E+00 0.100E+01 0.105E+00   -.754E-02 -.198E-02 -.212E-02
   -.514E+02 -.835E+02 -.362E+02   0.539E+02 0.833E+02 0.339E+02   -.231E+01 -.151E+01 0.359E+00   0.107E-01 0.448E-02 -.486E-02
   0.117E+02 -.574E+02 0.334E+02   -.112E+02 0.558E+02 -.319E+02   -.687E+00 0.108E+01 -.112E+01   -.646E-03 0.179E-01 0.171E-01
   0.347E+02 -.247E+02 -.432E+02   -.358E+02 0.239E+02 0.451E+02   0.492E+00 0.122E+01 -.781E+00   -.743E-02 0.184E-01 -.179E-01
   -.266E+02 0.149E+03 -.660E+02   0.254E+02 -.148E+03 0.647E+02   0.562E+00 -.294E+00 0.115E+01   0.145E-01 0.731E-02 0.994E-02
   0.381E+01 -.442E+02 0.243E+02   -.519E+01 0.417E+02 -.250E+02   0.225E+00 0.244E+01 0.101E+01   0.416E-02 0.135E-01 0.219E-01
   0.948E+01 0.765E+02 -.225E+02   -.982E+01 -.767E+02 0.228E+02   0.132E+01 -.147E+00 -.206E+01   -.639E-02 0.181E-02 0.355E-02
   0.330E+01 0.968E+01 0.151E+01   -.309E+01 -.924E+01 -.298E+01   -.108E+00 -.828E+00 0.360E+00   -.407E-02 -.734E-02 -.872E-02
   -.642E+01 -.751E+02 0.182E+02   0.689E+01 0.746E+02 -.156E+02   -.858E+00 0.112E+01 -.105E+00   0.554E-02 -.267E-02 -.391E-02
   -.277E+02 0.932E+01 -.327E+02   0.272E+02 -.839E+01 0.319E+02   0.938E-01 0.950E+00 0.445E+00   0.481E-02 -.755E-02 -.545E-02
   -.185E+02 0.584E+02 0.192E+02   0.184E+02 -.574E+02 -.193E+02   0.103E+00 -.137E+01 0.115E+01   -.944E-03 -.390E-02 0.488E-02
   0.198E+02 0.428E+02 0.175E+02   -.204E+02 -.428E+02 -.171E+02   0.428E+00 -.909E+00 0.898E+00   -.587E-02 0.802E-02 -.898E-02
   -.546E+00 -.385E+02 -.892E+01   0.517E+00 0.399E+02 0.938E+01   0.121E+00 -.283E+00 0.231E+00   0.230E-02 -.100E-01 0.863E-02
   -.167E+02 0.746E+02 0.372E+02   0.172E+02 -.743E+02 -.385E+02   -.572E+00 0.212E+00 -.178E+00   0.102E-01 0.391E-02 -.426E-02
 -----------------------------------------------------------------------------------------------
   -.896E+00 -.463E+01 -.576E+00   -.533E-13 0.114E-12 -.711E-14   0.886E+00 0.460E+01 0.560E+00   0.856E-02 0.354E-01 0.168E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.24801      4.31927      5.90544         0.577586      0.425845     -0.236628
      5.29293      1.75127      5.62573         0.862133     -0.605958     -0.794140
      4.95458      1.30127      2.25195         0.783570      0.157465      0.515312
      2.43094      0.49408      2.70568         0.154356     -1.706104     -2.023139
      0.41516      0.11322      0.31406        -0.192684     -0.558648      0.447453
      0.19979      6.32369      3.51053        -0.551086      0.384979      1.078048
      1.97318      4.65121      1.62709        -0.676404     -0.043907     -0.209450
      3.78393      0.05696      0.27960        -1.156147     -0.028424      0.268370
      5.13860      4.54889      1.87621         0.965110     -0.332279     -1.708013
      6.42567      3.05892      3.64510         0.098174     -0.394377     -1.115608
      2.25205      1.39361      4.94025        -0.380934      0.595166      2.544868
      3.21753      2.94985      3.13004        -0.361900      1.872568     -0.352551
      3.68676      3.52516      6.19951         0.002682     -0.412876      1.078472
      4.30646      5.63256      4.16710        -0.132268     -0.913686      1.286178
      1.15985      2.34637      0.94715         0.094133      1.084541      0.693444
      2.02230      4.79182      4.93377        -0.087845      0.481067     -1.471417
 -----------------------------------------------------------------------------------
    total drift:                               -0.001525      0.005372      0.001200


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.85049887 eV

  energy  without entropy=     -176.85465499  energy(sigma->0) =     -176.85188424
 
 d Force =-0.3628110E-01[-0.448E-01,-0.277E-01]  d Energy =-0.3621614E-01-0.650E-04
 d Force = 0.9431201E+00[ 0.877E+00, 0.101E+01]  d Ewald  = 0.9432445E+00-0.124E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0118

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.850499  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.299369 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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time    3.49: real time    3.51


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.37: 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    1.42: real time    1.42

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.4299420E-01  (-0.5428666E-04)
 number of electron     112.0000058 magnetization 
 augmentation part       25.2417216 magnetization 

 Broyden mixing:
  rms(total) = 0.23633E-02    rms(broyden)= 0.23597E-02
  rms(prec ) = 0.26303E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.06012215
  -Hartree energ DENC   =      -988.15666033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07565418
  PAW double counting   =     15320.53658543   -14468.47770530
  entropy T*S    EENTRO =         0.00425892
  eigenvalues    EBANDS =      -259.90934500
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.80751214 eV

  energy without entropy =     -176.81177106  energy(sigma->0) =     -176.80893178


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




----------------------------------------- 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    0.40: 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    0.72

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1953016E-03  (-0.2311899E-03)
 number of electron     112.0000058 magnetization 
 augmentation part       25.2417167 magnetization 

 Broyden mixing:
  rms(total) = 0.14064E-02    rms(broyden)= 0.14045E-02
  rms(prec ) = 0.18487E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0894
  1.0894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.06012215
  -Hartree energ DENC   =      -988.16836647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07497369
  PAW double counting   =     15320.23007815   -14468.17017034
  entropy T*S    EENTRO =         0.00425892
  eigenvalues    EBANDS =      -259.89954232
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.80770744 eV

  energy without entropy =     -176.81196636  energy(sigma->0) =     -176.80912708


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  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    0.60: real time    0.60

 eigenvalue-minimisations  :   763
 total energy-change (2. order) :-0.4784715E-06  (-0.5390349E-05)
 number of electron     112.0000058 magnetization 
 augmentation part       25.2417167 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.06012215
  -Hartree energ DENC   =      -988.15958157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07540378
  PAW double counting   =     15320.01830642   -14467.95870746
  entropy T*S    EENTRO =         0.00425987
  eigenvalues    EBANDS =      -259.90758972
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.80770792 eV

  energy without entropy =     -176.81196779  energy(sigma->0) =     -176.80912788


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




 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 -36.2855       2 -36.5659       3 -36.5735       4 -36.2212       5 -33.8794
       6 -33.8626       7 -33.8277       8 -34.1634       9 -34.7328      10 -35.1708
      11 -34.6699      12 -34.3349      13 -38.8294      14 -38.7700      15 -38.7639
      16 -38.9454
 
 
 
 E-fermi :   6.3643     XC(G=0): -12.6556     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6949      2.00000
      2     -24.5598      2.00000
      3     -24.4855      2.00000
      4     -24.4759      2.00000
      5     -24.4347      2.00000
      6     -24.3721      2.00000
      7     -24.3189      2.00000
      8     -24.2319      2.00000
      9     -24.1805      2.00000
     10     -24.1366      2.00000
     11     -24.0860      2.00000
     12     -23.8677      2.00000
     13      -1.3867      2.00000
     14       1.2373      2.00000
     15       1.3932      2.00000
     16       1.6878      2.00000
     17       1.7532      2.00000
     18       1.8506      2.00000
     19       1.9317      2.00000
     20       2.2255      2.00000
     21       2.2530      2.00000
     22       2.3491      2.00000
     23       2.4277      2.00000
     24       2.6227      2.00000
     25       2.7150      2.00000
     26       2.8924      2.00000
     27       2.9714      2.00000
     28       3.0794      2.00000
     29       3.1802      2.00000
     30       3.3159      2.00000
     31       3.3788      2.00000
     32       3.4739      2.00000
     33       3.6486      2.00000
     34       3.7204      2.00000
     35       3.7439      2.00000
     36       3.8260      2.00000
     37       3.9185      2.00000
     38       4.1007      2.00000
     39       4.2327      2.00000
     40       4.2844      2.00000
     41       4.3329      2.00000
     42       4.5279      2.00000
     43       4.7018      2.00000
     44       4.8075      2.00000
     45       4.9632      2.00000
     46       5.0440      2.00000
     47       5.1153      2.00000
     48       5.2366      2.00000
     49       5.4074      2.00000
     50       5.4737      2.00000
     51       5.5427      2.00000
     52       5.6329      2.00000
     53       5.7936      2.00000
     54       5.9878      2.00000
     55       6.1898      2.00201
     56       6.3066      1.99799
     57       6.8778     -0.00000
     58       7.0510     -0.00000
     59       7.1911     -0.00000
     60       7.3129     -0.00000
     61       7.4467     -0.00000
     62       7.6077     -0.00000
     63       7.7593     -0.00000
     64       7.8457     -0.00000
     65       7.9072     -0.00000
     66       8.0027     -0.00000
     67       8.0233     -0.00000
     68       8.1708     -0.00000
     69       8.2671      0.00000
     70       8.4328      0.00000
     71       8.5008      0.00000
     72       8.7024      0.00000
     73       8.8853      0.00000
     74       8.9444      0.00000
     75       9.1770      0.00000
     76       9.3053      0.00000
     77       9.3216      0.00000
     78       9.4435      0.00000
     79       9.6155      0.00000
     80       9.7070      0.00000
     81       9.7741      0.00000
     82       9.8211      0.00000
     83       9.9010      0.00000
     84       9.9072      0.00000
     85      10.1447      0.00000
     86      10.2901      0.00000
     87      10.3304      0.00000
     88      10.4903      0.00000
     89      10.6243      0.00000
     90      10.7794      0.00000
     91      10.8629      0.00000
     92      10.9760      0.00000
     93      11.1594      0.00000
     94      11.2173      0.00000
     95      11.2754      0.00000
     96      11.3884      0.00000
     97      11.4839      0.00000
     98      11.6943      0.00000
     99      11.9029      0.00000
    100      11.9683      0.00000
    101      12.0919      0.00000
    102      12.3100      0.00000
    103      12.6608      0.00000
    104      12.8419      0.00000
    105      13.2798      0.00000
    106      14.7942      0.00000
    107      15.1414      0.00000
    108      15.6759      0.00000
    109      16.2533      0.00000
    110      16.3260      0.00000
    111      16.6299      0.00000
    112      16.8974      0.00000
    113      17.2890      0.00000
    114      17.5624      0.00000
    115      17.6357      0.00000
    116      17.7286      0.00000
    117      18.1345      0.00000
    118      18.2960      0.00000
    119      18.9728      0.00000
    120      19.1812      0.00000
    121      19.3582      0.00000
    122      19.4126      0.00000
    123      19.6316      0.00000
    124      19.7386      0.00000
    125      19.8217      0.00000
    126      20.2980      0.00000
    127      20.3874      0.00000
    128      20.4586      0.00000
    129      20.5196      0.00000
    130      20.7605      0.00000
    131      20.8078      0.00000
    132      20.8975      0.00000
    133      21.0676      0.00000
    134      21.5455      0.00000
    135      21.6913      0.00000
    136      21.8574      0.00000
    137      22.1233      0.00000
    138      22.2434      0.00000
    139      22.3612      0.00000
    140      22.5267      0.00000
    141      22.6195      0.00000
    142      22.8559      0.00000
    143      23.0012      0.00000
    144      23.2529      0.00000
    145      23.4502      0.00000
    146      23.5496      0.00000
    147      23.7290      0.00000
    148      23.8579      0.00000
    149      24.1556      0.00000
    150      24.3374      0.00000
    151      24.6847      0.00000
    152      24.8120      0.00000
    153      24.9658      0.00000
    154      25.1920      0.00000
    155      25.5429      0.00000
    156      25.6044      0.00000
    157      25.7372      0.00000
    158      25.8646      0.00000
    159      26.0296      0.00000
    160      26.2763      0.00000
    161      26.4858      0.00000
    162      26.6943      0.00000
    163      26.9643      0.00000
    164      27.1719      0.00000
    165      27.2692      0.00000
    166      27.4680      0.00000
    167      27.7481      0.00000
    168      28.0946      0.00000
    169      28.3325      0.00000
    170      28.4136      0.00000
    171      28.4803      0.00000
    172      28.5034      0.00000
    173      28.6832      0.00000
    174      29.1818      0.00000
    175      29.3710      0.00000
    176      29.4157      0.00000
    177      29.5475      0.00000
    178      29.7335      0.00000
    179      30.0352      0.00000
    180      30.3946      0.00000
    181      30.4462      0.00000
    182      30.8108      0.00000
    183      30.9902      0.00000
    184      31.1613      0.00000
    185      31.2752      0.00000
    186      31.3292      0.00000
    187      31.4570      0.00000
    188      31.6384      0.00000
    189      31.8878      0.00000
    190      32.1441      0.00000
    191      32.4315      0.00000
    192      32.5928      0.00000
    193      32.6543      0.00000
    194      32.9221      0.00000
    195      32.9681      0.00000
    196      33.0045      0.00000
    197      33.2070      0.00000
    198      33.4596      0.00000
    199      33.6599      0.00000
    200      33.7357      0.00000
    201      33.7736      0.00000
    202      34.1843      0.00000
    203      34.3016      0.00000
    204      34.3425      0.00000
    205      34.3877      0.00000
    206      34.4645      0.00000
    207      34.6235      0.00000
    208      34.6904      0.00000
    209      34.7695      0.00000
    210      34.7860      0.00000
    211      35.0394      0.00000
    212      35.1564      0.00000
    213      35.2320      0.00000
    214      35.3832      0.00000
    215      35.6860      0.00000
    216      35.8837      0.00000
    217      35.9507      0.00000
    218      36.0524      0.00000
    219      36.3149      0.00000
    220      36.5029      0.00000
    221      36.6853      0.00000
    222      36.7961      0.00000
    223      37.0132      0.00000
    224      37.1449      0.00000
    225      37.2869      0.00000
    226      37.3465      0.00000
    227      37.4977      0.00000
    228      37.5836      0.00000
    229      37.7624      0.00000
    230      37.8296      0.00000
    231      37.9560      0.00000
    232      38.1509      0.00000
    233      38.3107      0.00000
    234      38.3555      0.00000
    235      38.5457      0.00000
    236      38.6524      0.00000
    237      38.8087      0.00000
    238      38.9744      0.00000
    239      39.1461      0.00000
    240      39.2518      0.00000
    241      39.3313      0.00000
    242      39.4498      0.00000
    243      39.5750      0.00000
    244      39.6823      0.00000
    245      39.9734      0.00000
    246      40.0456      0.00000
    247      40.3366      0.00000
    248      40.5324      0.00000
    249      40.6038      0.00000
    250      40.6891      0.00000
    251      40.8076      0.00000
    252      40.8407      0.00000
    253      41.0359      0.00000
    254      41.2220      0.00000
    255      41.2769      0.00000
    256      41.4857      0.00000
    257      41.4896      0.00000
    258      41.5424      0.00000
    259      41.5602      0.00000
    260      41.6109      0.00000
    261      41.6262      0.00000
    262      41.6544      0.00000
    263      41.6653      0.00000
    264      41.7024      0.00000
    265      41.7192      0.00000
    266      41.7468      0.00000
    267      41.7798      0.00000
    268      41.8013      0.00000
    269      41.8186      0.00000
    270      41.8633      0.00000
    271      41.8893      0.00000
    272      41.9067      0.00000
    273      41.9473      0.00000
    274      41.9700      0.00000
    275      41.9878      0.00000
    276      42.0173      0.00000
    277      42.0756      0.00000
    278      42.0905      0.00000
    279      42.1481      0.00000
    280      42.1891      0.00000
    281      42.2729      0.00000
    282      42.2973      0.00000
    283      42.3149      0.00000
    284      42.3629      0.00000
    285      42.3891      0.00000
    286      42.5184      0.00000
    287      42.5654      0.00000
    288      42.6065      0.00000
    289      42.6512      0.00000
    290      42.7644      0.00000
    291      42.9725      0.00000
    292      42.9987      0.00000
    293      43.0406      0.00000
    294      43.1643      0.00000
    295      43.3912      0.00000
    296      43.5350      0.00000
    297      43.8494      0.00000
    298      43.9197      0.00000
    299      44.2160      0.00000
    300      44.2981      0.00000
    301      44.4358      0.00000
    302      44.5710      0.00000
    303      44.7251      0.00000
    304      44.7985      0.00000
    305      44.8571      0.00000
    306      45.1825      0.00000
    307      45.3404      0.00000
    308      45.3481      0.00000
    309      45.6272      0.00000
    310      45.9301      0.00000
    311      45.9523      0.00000
    312      45.9717      0.00000
    313      46.1851      0.00000
    314      46.3772      0.00000
    315      46.5148      0.00000
    316      46.7534      0.00000
    317      46.8315      0.00000
    318      46.9424      0.00000
    319      47.0561      0.00000
    320      47.1928      0.00000
    321      47.3013      0.00000
    322      47.3402      0.00000
    323      47.4060      0.00000
    324      47.5629      0.00000
    325      47.5809      0.00000
    326      47.6135      0.00000
    327      47.6742      0.00000
    328      47.7229      0.00000
    329      47.8056      0.00000
    330      47.8619      0.00000
    331      47.8661      0.00000
    332      47.8998      0.00000
    333      47.9461      0.00000
    334      48.0430      0.00000
    335      48.1286      0.00000
    336      48.2661      0.00000
    337      48.3923      0.00000
    338      48.4437      0.00000
    339      48.4899      0.00000
    340      48.8337      0.00000
    341      48.9654      0.00000
    342      49.1114      0.00000
    343      49.2925      0.00000
    344      49.4918      0.00000
    345      49.5598      0.00000
    346      49.5790      0.00000
    347      49.8769      0.00000
    348      49.9475      0.00000
    349      50.1074      0.00000
    350      50.3139      0.00000
    351      50.4276      0.00000
    352      50.4682      0.00000
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    355      51.0871      0.00000
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    360      51.9250      0.00000
    361      52.0639      0.00000
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    366      52.7453      0.00000
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    368      52.9710      0.00000
    369      53.2015      0.00000
    370      53.2934      0.00000
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    375      53.8556      0.00000
    376      54.0192      0.00000
    377      54.0665      0.00000
    378      54.1799      0.00000
    379      54.4249      0.00000
    380      54.5639      0.00000
    381      54.7143      0.00000
    382      54.8601      0.00000
    383      54.9919      0.00000
    384      55.1042      0.00000
    385      55.2232      0.00000
    386      55.3422      0.00000
    387      55.5582      0.00000
    388      55.7893      0.00000
    389      55.8891      0.00000
    390      56.0140      0.00000
    391      56.2588      0.00000
    392      56.3231      0.00000
    393      56.4187      0.00000
    394      56.5721      0.00000
    395      56.6526      0.00000
    396      56.7213      0.00000
    397      56.8904      0.00000
    398      57.1044      0.00000
    399      57.2937      0.00000
    400      57.3492      0.00000
    401      57.5545      0.00000
    402      57.7288      0.00000
    403      57.8583      0.00000
    404      57.8916      0.00000
    405      57.9722      0.00000
    406      58.1780      0.00000
    407      58.3335      0.00000
    408      58.4302      0.00000
    409      58.5511      0.00000
    410      58.6368      0.00000
    411      58.7687      0.00000
    412      58.8258      0.00000
    413      58.9662      0.00000
    414      59.1080      0.00000
    415      59.2125      0.00000
    416      59.4004      0.00000
    417      59.6503      0.00000
    418      59.6611      0.00000
    419      59.7054      0.00000
    420      59.8609      0.00000
    421      60.0853      0.00000
    422      60.1209      0.00000
    423      60.3240      0.00000
    424      60.3945      0.00000
    425      60.5591      0.00000
    426      60.6427      0.00000
    427      60.8642      0.00000
    428      61.0385      0.00000
    429      61.2621      0.00000
    430      61.4217      0.00000
    431      61.4935      0.00000
    432      61.6590      0.00000
    433      61.7450      0.00000
    434      61.7821      0.00000
    435      61.9583      0.00000
    436      62.0539      0.00000
    437      62.1674      0.00000
    438      62.3272      0.00000
    439      62.5498      0.00000
    440      62.7260      0.00000
    441      62.7752      0.00000
    442      63.0134      0.00000
    443      63.1541      0.00000
    444      63.3083      0.00000
    445      63.4922      0.00000
    446      63.6105      0.00000
    447      63.6532      0.00000
    448      63.7848      0.00000
    449      63.8188      0.00000
    450      64.0600      0.00000
    451      64.0970      0.00000
    452      64.2770      0.00000
    453      64.3435      0.00000
    454      64.4643      0.00000
    455      64.6418      0.00000
    456      64.7540      0.00000
    457      64.8138      0.00000
    458      64.9185      0.00000
    459      64.9581      0.00000
    460      65.1120      0.00000
    461      65.2815      0.00000
    462      65.4779      0.00000
    463      65.5618      0.00000
    464      65.8214      0.00000
    465      65.9092      0.00000
    466      66.0841      0.00000
    467      66.1919      0.00000
    468      66.2630      0.00000
    469      66.4074      0.00000
    470      66.4184      0.00000
    471      66.5504      0.00000
    472      66.7840      0.00000
    473      66.8757      0.00000
    474      67.0473      0.00000
    475      67.4132      0.00000
    476      67.5233      0.00000
    477      67.8484      0.00000
    478      68.0983      0.00000
    479      68.2030      0.00000
    480      68.3874      0.00000
    481      68.6470      0.00000
    482      68.8779      0.00000
    483      69.0717      0.00000
    484      69.3041      0.00000
    485      69.4548      0.00000
    486      69.6107      0.00000
    487      69.6982      0.00000
    488      69.8692      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
 -7.158   0.009  -0.010  -0.017   0.001  -7.384   0.009  -0.010
  0.009  -7.169  -0.004   0.001   0.004   0.009  -7.395  -0.004
 -0.010  -0.004  -7.181   0.004  -0.002  -0.010  -0.004  -7.407
 -0.017   0.001   0.004  -7.162   0.002  -0.017   0.000   0.004
  0.001   0.004  -0.002   0.002  -7.158   0.001   0.004  -0.002
 -7.384   0.009  -0.010  -0.017   0.001  -7.600   0.009  -0.010
  0.009  -7.395  -0.004   0.000   0.004   0.009  -7.611  -0.003
 -0.010  -0.004  -7.407   0.004  -0.002  -0.010  -0.003  -7.623
 -0.017   0.000   0.004  -7.388   0.002  -0.017   0.000   0.004
  0.001   0.004  -0.002   0.002  -7.384   0.001   0.004  -0.002
 -0.005   0.009   0.004  -0.005  -0.002  -0.005   0.009   0.004
 -0.012   0.018   0.007  -0.010  -0.003  -0.012   0.018   0.007
  0.028   0.002  -0.027   0.001  -0.039   0.028   0.003  -0.028
  0.001   0.024  -0.004   0.019  -0.006   0.001   0.023  -0.004
  0.033   0.001  -0.020  -0.010   0.027   0.033   0.001  -0.021
  0.036   0.002  -0.034   0.001  -0.048   0.036   0.002  -0.034
  0.001   0.030  -0.006   0.026  -0.008   0.001   0.030  -0.006
  0.041   0.001  -0.026  -0.013   0.035   0.041   0.001  -0.026
 total augmentation occupancy for first ion, spin component:           1
  2.421  -0.131  -0.326   0.299  -0.143  -3.526   0.141   0.428  -0.331   0.137  -0.253   0.018  -0.030   0.017  -0.058  -0.003
 -0.131   2.276  -0.042   0.361  -0.269   0.147  -3.321   0.032  -0.342   0.292  -0.108  -0.002  -0.005  -0.074  -0.020   0.001
 -0.326  -0.042   2.296  -0.182  -0.028   0.422   0.031  -3.376   0.204   0.058   0.101  -0.014  -0.034   0.026  -0.027   0.011
  0.299   0.361  -0.182   2.382  -0.142  -0.341  -0.347   0.198  -3.523   0.186   0.125   0.010   0.012  -0.082  -0.007  -0.001
 -0.143  -0.269  -0.028  -0.142   2.639   0.142   0.293   0.055   0.184  -3.665  -0.100  -0.001   0.011  -0.002   0.027   0.004
 -3.526   0.147   0.422  -0.341   0.142   5.518  -0.097  -0.649   0.261  -0.117   0.408  -0.021   0.047  -0.019   0.033   0.010
  0.141  -3.321   0.031  -0.347   0.293  -0.097   5.329   0.041   0.297  -0.440   0.165   0.016   0.007   0.066  -0.009   0.003
  0.428   0.032  -3.376   0.198   0.055  -0.649   0.041   5.315  -0.232  -0.094  -0.057   0.019   0.010  -0.035   0.020  -0.018
 -0.331  -0.342   0.204  -3.523   0.184   0.261   0.297  -0.232   5.633  -0.339  -0.143  -0.018  -0.016   0.072  -0.024   0.002
  0.137   0.292   0.058   0.186  -3.665  -0.117  -0.440  -0.094  -0.339   5.703   0.110  -0.004  -0.015   0.041   0.001  -0.016
 -0.253  -0.108   0.101   0.125  -0.100   0.408   0.165  -0.057  -0.143   0.110   2.127  -0.093  -0.084  -0.015  -0.022   0.014
  0.018  -0.002  -0.014   0.010  -0.001  -0.021   0.016   0.019  -0.018  -0.004  -0.093   0.006  -0.002  -0.001   0.000   0.000
 -0.030  -0.005  -0.034   0.012   0.011   0.047   0.007   0.010  -0.016  -0.015  -0.084  -0.002   0.289  -0.012  -0.014  -0.032
  0.017  -0.074   0.026  -0.082  -0.002  -0.019   0.066  -0.035   0.072   0.041  -0.015  -0.001  -0.012   0.276   0.025   0.001
 -0.058  -0.020  -0.027  -0.007   0.027   0.033  -0.009   0.020  -0.024   0.001  -0.022   0.000  -0.014   0.025   0.298   0.001
 -0.003   0.001   0.011  -0.001   0.004   0.010   0.003  -0.018   0.002  -0.016   0.014   0.000  -0.032   0.001   0.001   0.004
 -0.001   0.006  -0.003   0.005   0.001   0.001  -0.001   0.004  -0.000  -0.009  -0.000   0.000   0.002  -0.031  -0.004  -0.000
 -0.003   0.003   0.010   0.007  -0.013   0.015  -0.000  -0.016  -0.010   0.019   0.009  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.336E+02 0.962E+02 0.282E+02   -.349E+02 -.982E+02 -.283E+02   0.182E+01 0.242E+01 -.130E+00   -.375E-02 -.274E-02 0.113E-02
   0.108E+02 -.910E+02 0.588E+02   -.101E+02 0.908E+02 -.588E+02   0.188E+00 -.504E+00 -.780E+00   0.170E-02 0.290E-02 -.382E-03
   0.198E+02 -.107E+03 -.290E+02   -.192E+02 0.106E+03 0.292E+02   0.140E+00 0.105E+01 0.110E+00   -.363E-04 0.672E-03 0.859E-03
   -.497E+02 -.820E+02 -.354E+02   0.520E+02 0.816E+02 0.329E+02   -.232E+01 -.141E+01 0.283E+00   -.115E-02 0.119E-02 0.762E-03
   0.113E+02 -.577E+02 0.324E+02   -.108E+02 0.561E+02 -.308E+02   -.636E+00 0.109E+01 -.110E+01   -.439E-02 0.245E-02 -.154E-02
   0.312E+02 -.248E+02 -.429E+02   -.317E+02 0.239E+02 0.448E+02   0.244E+00 0.120E+01 -.748E+00   -.136E-02 -.139E-02 0.415E-02
   -.258E+02 0.148E+03 -.673E+02   0.246E+02 -.148E+03 0.661E+02   0.552E+00 -.278E+00 0.107E+01   -.171E-02 -.375E-02 0.120E-02
   0.370E+01 -.450E+02 0.236E+02   -.499E+01 0.426E+02 -.243E+02   0.163E+00 0.245E+01 0.983E+00   0.698E-02 0.127E-02 -.327E-02
   0.950E+01 0.772E+02 -.218E+02   -.987E+01 -.774E+02 0.221E+02   0.129E+01 -.163E+00 -.212E+01   0.752E-03 -.822E-03 -.943E-03
   0.297E+01 0.996E+01 0.200E+01   -.276E+01 -.954E+01 -.345E+01   -.770E-01 -.879E+00 0.345E+00   -.163E-02 0.648E-03 0.294E-02
   -.655E+01 -.750E+02 0.181E+02   0.698E+01 0.745E+02 -.154E+02   -.760E+00 0.106E+01 -.168E+00   0.241E-03 0.134E-02 -.135E-02
   -.272E+02 0.762E+01 -.323E+02   0.267E+02 -.652E+01 0.315E+02   0.164E+00 0.106E+01 0.508E+00   0.662E-03 -.182E-03 0.709E-03
   -.184E+02 0.589E+02 0.188E+02   0.183E+02 -.579E+02 -.189E+02   0.871E-01 -.140E+01 0.120E+01   0.551E-02 -.226E-02 -.123E-02
   0.213E+02 0.438E+02 0.173E+02   -.219E+02 -.438E+02 -.168E+02   0.340E+00 -.880E+00 0.875E+00   0.279E-02 -.116E-02 -.237E-03
   -.472E+00 -.388E+02 -.936E+01   0.473E+00 0.402E+02 0.984E+01   0.497E-01 -.314E+00 0.273E+00   -.221E-02 0.332E-03 -.148E-02
   -.166E+02 0.742E+02 0.383E+02   0.171E+02 -.739E+02 -.396E+02   -.587E+00 0.216E+00 -.220E+00   -.101E-02 -.169E-02 -.300E-04
 -----------------------------------------------------------------------------------------------
   -.656E+00 -.472E+01 -.388E+00   -.497E-13 0.284E-13 -.711E-14   0.652E+00 0.473E+01 0.387E+00   0.140E-02 -.321E-02 0.129E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.25072      4.32237      5.89628         0.547347      0.418835     -0.165785
      5.28734      1.75399      5.62667         0.886925     -0.686026     -0.791085
      4.95286      1.29919      2.25907         0.730621      0.226655      0.392661
      2.43856      0.50161      2.71617        -0.041502     -1.875261     -2.210528
      0.41328      0.11390      0.30941        -0.192908     -0.516858      0.542062
      0.19088      6.32883      3.50302        -0.236739      0.302740      1.189530
      1.97569      4.65647      1.62659        -0.664662     -0.103385     -0.205862
      3.78368      0.05123      0.27728        -1.124974      0.049607      0.303391
      5.14216      4.54747      1.87754         0.924294     -0.348449     -1.809487
      6.42699      3.06187      3.64383         0.131103     -0.459560     -1.099023
      2.24495      1.39448      4.94528        -0.323116      0.549630      2.531147
      3.21329      2.94144      3.13027        -0.306391      2.156752     -0.306503
      3.68887      3.52710      6.20179        -0.059504     -0.397314      1.110317
      4.31089      5.62745      4.16654        -0.273925     -0.908497      1.310381
      1.16302      2.34652      0.94162         0.049110      1.107987      0.755513
      2.02165      4.79221      4.93492        -0.047873      0.492383     -1.545759
 -----------------------------------------------------------------------------------
    total drift:                               -0.002193      0.009240      0.000970


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.80770792 eV

  energy  without entropy=     -176.81196779  energy(sigma->0) =     -176.80912788
 
 d Force =-0.4287588E-01[-0.513E-01,-0.344E-01]  d Energy =-0.4279095E-01-0.849E-04
 d Force = 0.7298648E+00[ 0.664E+00, 0.796E+00]  d Ewald  = 0.7299897E+00-0.125E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0140

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.807708  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.256578 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.019
     LOOP+:  cpu time    3.47: real time    3.49


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.33: 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  :  1584
 total energy-change (2. order) : 0.4870205E-01  (-0.4713154E-04)
 number of electron     112.0000014 magnetization 
 augmentation part       25.2439881 magnetization 

 Broyden mixing:
  rms(total) = 0.19809E-02    rms(broyden)= 0.19772E-02
  rms(prec ) = 0.20690E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.56792666
  -Hartree energ DENC   =      -987.43193895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09124812
  PAW double counting   =     15318.46867599   -14466.42949539
  entropy T*S    EENTRO =         0.00441883
  eigenvalues    EBANDS =      -260.04262157
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.75900539 eV

  energy without entropy =     -176.76342422  energy(sigma->0) =     -176.76047833


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1903465E-03  (-0.2254621E-03)
 number of electron     112.0000014 magnetization 
 augmentation part       25.2440029 magnetization 

 Broyden mixing:
  rms(total) = 0.13285E-02    rms(broyden)= 0.13268E-02
  rms(prec ) = 0.14353E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2868
  1.2868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.56792666
  -Hartree energ DENC   =      -987.43123743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09121087
  PAW double counting   =     15318.84032615   -14466.80082768
  entropy T*S    EENTRO =         0.00442005
  eigenvalues    EBANDS =      -260.04386977
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.75919574 eV

  energy without entropy =     -176.76361579  energy(sigma->0) =     -176.76066909


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  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    0.60: real time    0.61

 eigenvalue-minimisations  :   756
 total energy-change (2. order) : 0.8353554E-06  (-0.4602047E-05)
 number of electron     112.0000014 magnetization 
 augmentation part       25.2440029 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.56792666
  -Hartree energ DENC   =      -987.43119835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09119018
  PAW double counting   =     15319.06486551   -14467.02528944
  entropy T*S    EENTRO =         0.00441985
  eigenvalues    EBANDS =      -260.04400611
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.75919490 eV

  energy without entropy =     -176.76361475  energy(sigma->0) =     -176.76066819


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




 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 -36.2773       2 -36.5667       3 -36.5698       4 -36.2183       5 -33.8775
       6 -33.8596       7 -33.8455       8 -34.1676       9 -34.7334      10 -35.1645
      11 -34.6649      12 -34.3403      13 -38.8246      14 -38.7629      15 -38.7651
      16 -38.9455
 
 
 
 E-fermi :   6.3606     XC(G=0): -12.6551     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6989      2.00000
      2     -24.5652      2.00000
      3     -24.4907      2.00000
      4     -24.4761      2.00000
      5     -24.4350      2.00000
      6     -24.3747      2.00000
      7     -24.3227      2.00000
      8     -24.2351      2.00000
      9     -24.1815      2.00000
     10     -24.1401      2.00000
     11     -24.0899      2.00000
     12     -23.8746      2.00000
     13      -1.3856      2.00000
     14       1.2367      2.00000
     15       1.3891      2.00000
     16       1.6921      2.00000
     17       1.7543      2.00000
     18       1.8509      2.00000
     19       1.9305      2.00000
     20       2.2201      2.00000
     21       2.2534      2.00000
     22       2.3480      2.00000
     23       2.4247      2.00000
     24       2.6230      2.00000
     25       2.7102      2.00000
     26       2.8902      2.00000
     27       2.9724      2.00000
     28       3.0859      2.00000
     29       3.1841      2.00000
     30       3.3168      2.00000
     31       3.3752      2.00000
     32       3.4755      2.00000
     33       3.6434      2.00000
     34       3.7139      2.00000
     35       3.7497      2.00000
     36       3.8133      2.00000
     37       3.9230      2.00000
     38       4.0973      2.00000
     39       4.2204      2.00000
     40       4.2875      2.00000
     41       4.3273      2.00000
     42       4.5296      2.00000
     43       4.7078      2.00000
     44       4.8166      2.00000
     45       4.9631      2.00000
     46       5.0309      2.00000
     47       5.1239      2.00000
     48       5.2352      2.00000
     49       5.3984      2.00000
     50       5.4685      2.00000
     51       5.5478      2.00000
     52       5.6361      2.00000
     53       5.7918      2.00000
     54       5.9924      2.00000
     55       6.1944      2.00344
     56       6.3030      1.99656
     57       6.8794     -0.00000
     58       7.0310     -0.00000
     59       7.1925     -0.00000
     60       7.3139     -0.00000
     61       7.4605     -0.00000
     62       7.6050     -0.00000
     63       7.7652     -0.00000
     64       7.8597     -0.00000
     65       7.9051     -0.00000
     66       8.0044     -0.00000
     67       8.0201     -0.00000
     68       8.1752     -0.00000
     69       8.2618      0.00000
     70       8.4360      0.00000
     71       8.4869      0.00000
     72       8.7068      0.00000
     73       8.9013      0.00000
     74       8.9508      0.00000
     75       9.1727      0.00000
     76       9.3012      0.00000
     77       9.3224      0.00000
     78       9.4505      0.00000
     79       9.6202      0.00000
     80       9.7049      0.00000
     81       9.7670      0.00000
     82       9.8224      0.00000
     83       9.8974      0.00000
     84       9.9146      0.00000
     85      10.1290      0.00000
     86      10.2794      0.00000
     87      10.3297      0.00000
     88      10.4875      0.00000
     89      10.6157      0.00000
     90      10.7676      0.00000
     91      10.8856      0.00000
     92      10.9710      0.00000
     93      11.1615      0.00000
     94      11.2216      0.00000
     95      11.2743      0.00000
     96      11.4046      0.00000
     97      11.4953      0.00000
     98      11.6919      0.00000
     99      11.9016      0.00000
    100      11.9828      0.00000
    101      12.0973      0.00000
    102      12.3054      0.00000
    103      12.6628      0.00000
    104      12.8465      0.00000
    105      13.2810      0.00000
    106      14.7966      0.00000
    107      15.1434      0.00000
    108      15.6740      0.00000
    109      16.2428      0.00000
    110      16.3310      0.00000
    111      16.6229      0.00000
    112      16.8963      0.00000
    113      17.2852      0.00000
    114      17.5519      0.00000
    115      17.6357      0.00000
    116      17.7140      0.00000
    117      18.1340      0.00000
    118      18.2970      0.00000
    119      18.9750      0.00000
    120      19.1975      0.00000
    121      19.3688      0.00000
    122      19.4048      0.00000
    123      19.6464      0.00000
    124      19.7313      0.00000
    125      19.8271      0.00000
    126      20.2962      0.00000
    127      20.3922      0.00000
    128      20.4613      0.00000
    129      20.5099      0.00000
    130      20.7569      0.00000
    131      20.8055      0.00000
    132      20.8811      0.00000
    133      21.0848      0.00000
    134      21.5547      0.00000
    135      21.6974      0.00000
    136      21.8420      0.00000
    137      22.1381      0.00000
    138      22.2463      0.00000
    139      22.3767      0.00000
    140      22.5346      0.00000
    141      22.6145      0.00000
    142      22.8562      0.00000
    143      22.9816      0.00000
    144      23.2441      0.00000
    145      23.4515      0.00000
    146      23.5445      0.00000
    147      23.7187      0.00000
    148      23.8802      0.00000
    149      24.1458      0.00000
    150      24.3594      0.00000
    151      24.6867      0.00000
    152      24.8174      0.00000
    153      24.9659      0.00000
    154      25.1722      0.00000
    155      25.5459      0.00000
    156      25.5952      0.00000
    157      25.7257      0.00000
    158      25.8840      0.00000
    159      26.0463      0.00000
    160      26.2669      0.00000
    161      26.5004      0.00000
    162      26.6910      0.00000
    163      26.9662      0.00000
    164      27.1655      0.00000
    165      27.2697      0.00000
    166      27.4648      0.00000
    167      27.7408      0.00000
    168      28.1003      0.00000
    169      28.3188      0.00000
    170      28.4134      0.00000
    171      28.4775      0.00000
    172      28.5196      0.00000
    173      28.7174      0.00000
    174      29.1626      0.00000
    175      29.3710      0.00000
    176      29.4175      0.00000
    177      29.5510      0.00000
    178      29.7444      0.00000
    179      30.0415      0.00000
    180      30.3845      0.00000
    181      30.4533      0.00000
    182      30.8219      0.00000
    183      30.9855      0.00000
    184      31.1695      0.00000
    185      31.2815      0.00000
    186      31.3210      0.00000
    187      31.4606      0.00000
    188      31.6681      0.00000
    189      31.8794      0.00000
    190      32.1503      0.00000
    191      32.4501      0.00000
    192      32.5974      0.00000
    193      32.6551      0.00000
    194      32.9265      0.00000
    195      32.9678      0.00000
    196      33.0027      0.00000
    197      33.2134      0.00000
    198      33.4512      0.00000
    199      33.6583      0.00000
    200      33.7422      0.00000
    201      33.8054      0.00000
    202      34.1650      0.00000
    203      34.2826      0.00000
    204      34.3517      0.00000
    205      34.3926      0.00000
    206      34.4748      0.00000
    207      34.6203      0.00000
    208      34.6882      0.00000
    209      34.7703      0.00000
    210      34.7939      0.00000
    211      35.0475      0.00000
    212      35.1544      0.00000
    213      35.2189      0.00000
    214      35.3866      0.00000
    215      35.6751      0.00000
    216      35.8993      0.00000
    217      35.9466      0.00000
    218      36.0570      0.00000
    219      36.3044      0.00000
    220      36.5011      0.00000
    221      36.6808      0.00000
    222      36.7933      0.00000
    223      37.0129      0.00000
    224      37.1494      0.00000
    225      37.2872      0.00000
    226      37.3438      0.00000
    227      37.4816      0.00000
    228      37.5892      0.00000
    229      37.7586      0.00000
    230      37.8139      0.00000
    231      37.9503      0.00000
    232      38.1549      0.00000
    233      38.3067      0.00000
    234      38.3634      0.00000
    235      38.5574      0.00000
    236      38.6571      0.00000
    237      38.8020      0.00000
    238      38.9685      0.00000
    239      39.1610      0.00000
    240      39.2339      0.00000
    241      39.3300      0.00000
    242      39.4560      0.00000
    243      39.5710      0.00000
    244      39.6931      0.00000
    245      39.9882      0.00000
    246      40.0529      0.00000
    247      40.3348      0.00000
    248      40.5441      0.00000
    249      40.5996      0.00000
    250      40.7082      0.00000
    251      40.8069      0.00000
    252      40.8470      0.00000
    253      41.0440      0.00000
    254      41.2080      0.00000
    255      41.2925      0.00000
    256      41.4796      0.00000
    257      41.4905      0.00000
    258      41.5429      0.00000
    259      41.5548      0.00000
    260      41.6098      0.00000
    261      41.6304      0.00000
    262      41.6519      0.00000
    263      41.6662      0.00000
    264      41.7076      0.00000
    265      41.7241      0.00000
    266      41.7491      0.00000
    267      41.7842      0.00000
    268      41.8041      0.00000
    269      41.8181      0.00000
    270      41.8645      0.00000
    271      41.8924      0.00000
    272      41.9072      0.00000
    273      41.9479      0.00000
    274      41.9701      0.00000
    275      41.9856      0.00000
    276      42.0211      0.00000
    277      42.0789      0.00000
    278      42.0881      0.00000
    279      42.1415      0.00000
    280      42.1903      0.00000
    281      42.2718      0.00000
    282      42.2931      0.00000
    283      42.3140      0.00000
    284      42.3637      0.00000
    285      42.3894      0.00000
    286      42.5082      0.00000
    287      42.5611      0.00000
    288      42.6136      0.00000
    289      42.6442      0.00000
    290      42.7608      0.00000
    291      42.9736      0.00000
    292      42.9811      0.00000
    293      43.0390      0.00000
    294      43.1541      0.00000
    295      43.3901      0.00000
    296      43.5392      0.00000
    297      43.8466      0.00000
    298      43.9311      0.00000
    299      44.1983      0.00000
    300      44.2934      0.00000
    301      44.4148      0.00000
    302      44.5685      0.00000
    303      44.7176      0.00000
    304      44.8039      0.00000
    305      44.8702      0.00000
    306      45.1883      0.00000
    307      45.2988      0.00000
    308      45.3527      0.00000
    309      45.6251      0.00000
    310      45.9347      0.00000
    311      45.9482      0.00000
    312      45.9780      0.00000
    313      46.1892      0.00000
    314      46.3771      0.00000
    315      46.5175      0.00000
    316      46.7518      0.00000
    317      46.8380      0.00000
    318      46.9483      0.00000
    319      47.0425      0.00000
    320      47.2003      0.00000
    321      47.3048      0.00000
    322      47.3460      0.00000
    323      47.4099      0.00000
    324      47.5568      0.00000
    325      47.5836      0.00000
    326      47.6068      0.00000
    327      47.6750      0.00000
    328      47.7279      0.00000
    329      47.8133      0.00000
    330      47.8640      0.00000
    331      47.8709      0.00000
    332      47.9037      0.00000
    333      47.9634      0.00000
    334      48.0392      0.00000
    335      48.1206      0.00000
    336      48.2766      0.00000
    337      48.4003      0.00000
    338      48.4519      0.00000
    339      48.4831      0.00000
    340      48.8324      0.00000
    341      48.9472      0.00000
    342      49.1144      0.00000
    343      49.2824      0.00000
    344      49.4904      0.00000
    345      49.5509      0.00000
    346      49.5903      0.00000
    347      49.8826      0.00000
    348      49.9516      0.00000
    349      50.1060      0.00000
    350      50.3382      0.00000
    351      50.4296      0.00000
    352      50.4788      0.00000
    353      50.7726      0.00000
    354      50.9867      0.00000
    355      51.0879      0.00000
    356      51.3475      0.00000
    357      51.4128      0.00000
    358      51.6505      0.00000
    359      51.8073      0.00000
    360      51.9193      0.00000
    361      52.0512      0.00000
    362      52.1212      0.00000
    363      52.1558      0.00000
    364      52.4917      0.00000
    365      52.5809      0.00000
    366      52.7513      0.00000
    367      52.9177      0.00000
    368      52.9863      0.00000
    369      53.1886      0.00000
    370      53.2962      0.00000
    371      53.4338      0.00000
    372      53.5967      0.00000
    373      53.6338      0.00000
    374      53.8228      0.00000
    375      53.8468      0.00000
    376      54.0318      0.00000
    377      54.0442      0.00000
    378      54.2006      0.00000
    379      54.4181      0.00000
    380      54.5437      0.00000
    381      54.7173      0.00000
    382      54.8666      0.00000
    383      54.9977      0.00000
    384      55.0889      0.00000
    385      55.2189      0.00000
    386      55.3522      0.00000
    387      55.5578      0.00000
    388      55.7822      0.00000
    389      55.9138      0.00000
    390      55.9799      0.00000
    391      56.2496      0.00000
    392      56.2973      0.00000
    393      56.4252      0.00000
    394      56.5838      0.00000
    395      56.6475      0.00000
    396      56.7056      0.00000
    397      56.9097      0.00000
    398      57.1006      0.00000
    399      57.2868      0.00000
    400      57.3570      0.00000
    401      57.5521      0.00000
    402      57.7366      0.00000
    403      57.8739      0.00000
    404      57.9048      0.00000
    405      57.9707      0.00000
    406      58.1731      0.00000
    407      58.3313      0.00000
    408      58.4373      0.00000
    409      58.5652      0.00000
    410      58.6408      0.00000
    411      58.7779      0.00000
    412      58.8175      0.00000
    413      58.9680      0.00000
    414      59.1223      0.00000
    415      59.2048      0.00000
    416      59.3918      0.00000
    417      59.6402      0.00000
    418      59.6553      0.00000
    419      59.7094      0.00000
    420      59.8633      0.00000
    421      60.0900      0.00000
    422      60.1221      0.00000
    423      60.3162      0.00000
    424      60.3943      0.00000
    425      60.5587      0.00000
    426      60.6551      0.00000
    427      60.8533      0.00000
    428      61.0169      0.00000
    429      61.2274      0.00000
    430      61.4275      0.00000
    431      61.4996      0.00000
    432      61.6709      0.00000
    433      61.7327      0.00000
    434      61.7972      0.00000
    435      61.9519      0.00000
    436      62.0422      0.00000
    437      62.1726      0.00000
    438      62.3125      0.00000
    439      62.5423      0.00000
    440      62.7178      0.00000
    441      62.7666      0.00000
    442      63.0161      0.00000
    443      63.1669      0.00000
    444      63.3204      0.00000
    445      63.4849      0.00000
    446      63.6146      0.00000
    447      63.6635      0.00000
    448      63.7912      0.00000
    449      63.8119      0.00000
    450      64.0611      0.00000
    451      64.0780      0.00000
    452      64.2785      0.00000
    453      64.3515      0.00000
    454      64.4500      0.00000
    455      64.6423      0.00000
    456      64.7543      0.00000
    457      64.7957      0.00000
    458      64.9172      0.00000
    459      64.9637      0.00000
    460      65.1234      0.00000
    461      65.2806      0.00000
    462      65.4876      0.00000
    463      65.5588      0.00000
    464      65.8303      0.00000
    465      65.9191      0.00000
    466      66.0867      0.00000
    467      66.1937      0.00000
    468      66.2587      0.00000
    469      66.4040      0.00000
    470      66.4122      0.00000
    471      66.5563      0.00000
    472      66.8163      0.00000
    473      66.8630      0.00000
    474      67.0515      0.00000
    475      67.4348      0.00000
    476      67.5269      0.00000
    477      67.8351      0.00000
    478      68.1182      0.00000
    479      68.1987      0.00000
    480      68.3879      0.00000
    481      68.6433      0.00000
    482      68.8769      0.00000
    483      69.0787      0.00000
    484      69.3837      0.00000
    485      69.4570      0.00000
    486      69.6509      0.00000
    487      69.7405      0.00000
    488      69.8674      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
 -7.156   0.009  -0.010  -0.017   0.001  -7.382   0.009  -0.010
  0.009  -7.166  -0.004   0.001   0.005   0.009  -7.392  -0.004
 -0.010  -0.004  -7.178   0.004  -0.003  -0.010  -0.004  -7.404
 -0.017   0.001   0.004  -7.159   0.002  -0.017   0.001   0.004
  0.001   0.005  -0.003   0.002  -7.156   0.001   0.004  -0.003
 -7.382   0.009  -0.010  -0.017   0.001  -7.598   0.009  -0.010
  0.009  -7.392  -0.004   0.001   0.004   0.009  -7.608  -0.004
 -0.010  -0.004  -7.404   0.004  -0.003  -0.010  -0.004  -7.620
 -0.017   0.001   0.004  -7.385   0.002  -0.017   0.001   0.004
  0.001   0.004  -0.003   0.002  -7.382   0.001   0.004  -0.003
 -0.005   0.009   0.003  -0.005  -0.002  -0.005   0.009   0.003
 -0.012   0.018   0.006  -0.010  -0.004  -0.012   0.018   0.006
  0.029   0.001  -0.028   0.001  -0.039   0.029   0.001  -0.028
  0.001   0.024  -0.006   0.021  -0.007   0.001   0.024  -0.006
  0.033   0.001  -0.021  -0.012   0.029   0.033   0.001  -0.022
  0.038  -0.000  -0.034   0.001  -0.048   0.038  -0.000  -0.035
  0.001   0.030  -0.009   0.028  -0.008   0.001   0.030  -0.009
  0.042   0.001  -0.027  -0.016   0.038   0.042   0.001  -0.027
 total augmentation occupancy for first ion, spin component:           1
  2.441  -0.128  -0.329   0.308  -0.150  -3.552   0.138   0.431  -0.340   0.143  -0.253   0.018  -0.030   0.018  -0.059  -0.003
 -0.128   2.285  -0.047   0.360  -0.272   0.144  -3.329   0.038  -0.339   0.293  -0.105  -0.003  -0.002  -0.078  -0.021   0.001
 -0.329  -0.047   2.312  -0.188  -0.026   0.425   0.036  -3.396   0.211   0.054   0.102  -0.014  -0.034   0.027  -0.026   0.012
  0.308   0.360  -0.188   2.400  -0.137  -0.350  -0.345   0.204  -3.545   0.181   0.126   0.010   0.011  -0.082  -0.005  -0.001
 -0.150  -0.272  -0.026  -0.137   2.650   0.149   0.294   0.052   0.178  -3.683  -0.102  -0.001   0.013  -0.001   0.028   0.004
 -3.552   0.144   0.425  -0.350   0.149   5.553  -0.095  -0.652   0.269  -0.123   0.406  -0.021   0.047  -0.016   0.034   0.011
  0.138  -3.329   0.036  -0.345   0.294  -0.095   5.339   0.036   0.296  -0.442   0.162   0.017   0.004   0.069  -0.007   0.002
  0.431   0.038  -3.396   0.204   0.052  -0.652   0.036   5.338  -0.238  -0.092  -0.058   0.018   0.011  -0.038   0.018  -0.018
 -0.340  -0.339   0.211  -3.545   0.178   0.269   0.296  -0.238   5.661  -0.335  -0.143  -0.018  -0.014   0.071  -0.026   0.002
  0.143   0.293   0.054   0.181  -3.683  -0.123  -0.442  -0.092  -0.335   5.726   0.111  -0.004  -0.018   0.041   0.001  -0.016
 -0.253  -0.105   0.102   0.126  -0.102   0.406   0.162  -0.058  -0.143   0.111   2.128  -0.093  -0.083  -0.017  -0.023   0.014
  0.018  -0.003  -0.014   0.010  -0.001  -0.021   0.017   0.018  -0.018  -0.004  -0.093   0.006  -0.002  -0.001   0.000   0.000
 -0.030  -0.002  -0.034   0.011   0.013   0.047   0.004   0.011  -0.014  -0.018  -0.083  -0.002   0.290  -0.012  -0.014  -0.032
  0.018  -0.078   0.027  -0.082  -0.001  -0.016   0.069  -0.038   0.071   0.041  -0.017  -0.001  -0.012   0.277   0.025   0.001
 -0.059  -0.021  -0.026  -0.005   0.028   0.034  -0.007   0.018  -0.026   0.001  -0.023   0.000  -0.014   0.025   0.299   0.001
 -0.003   0.001   0.012  -0.001   0.004   0.011   0.002  -0.018   0.002  -0.016   0.014   0.000  -0.032   0.001   0.001   0.004
 -0.001   0.007  -0.003   0.004   0.001   0.001  -0.001   0.003   0.001  -0.009  -0.001   0.000   0.002  -0.031  -0.004  -0.000
 -0.003   0.003   0.010   0.008  -0.014   0.016  -0.000  -0.016  -0.011   0.020   0.010  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.334E+02 0.968E+02 0.274E+02   -.347E+02 -.989E+02 -.274E+02   0.188E+01 0.244E+01 -.155E+00   0.227E-03 0.203E-02 0.113E-02
   0.108E+02 -.910E+02 0.579E+02   -.101E+02 0.907E+02 -.579E+02   0.166E+00 -.526E+00 -.751E+00   0.323E-02 0.413E-03 0.158E-02
   0.202E+02 -.107E+03 -.268E+02   -.197E+02 0.107E+03 0.269E+02   0.160E+00 0.110E+01 0.117E+00   0.254E-02 -.189E-03 -.154E-02
   -.479E+02 -.807E+02 -.347E+02   0.500E+02 0.800E+02 0.321E+02   -.234E+01 -.131E+01 0.203E+00   -.228E-04 -.630E-03 -.221E-02
   0.110E+02 -.582E+02 0.314E+02   -.106E+02 0.566E+02 -.296E+02   -.584E+00 0.109E+01 -.109E+01   -.676E-02 -.658E-02 0.110E-02
   0.276E+02 -.249E+02 -.425E+02   -.275E+02 0.240E+02 0.445E+02   -.805E-02 0.118E+01 -.722E+00   -.356E-02 -.348E-02 -.639E-03
   -.251E+02 0.148E+03 -.687E+02   0.239E+02 -.148E+03 0.675E+02   0.545E+00 -.263E+00 0.998E+00   -.706E-02 0.225E-04 -.334E-02
   0.340E+01 -.459E+02 0.230E+02   -.459E+01 0.436E+02 -.236E+02   0.985E-01 0.246E+01 0.951E+00   0.594E-02 -.271E-02 0.243E-02
   0.957E+01 0.778E+02 -.211E+02   -.995E+01 -.780E+02 0.214E+02   0.126E+01 -.174E+00 -.217E+01   0.258E-02 0.393E-03 -.185E-02
   0.265E+01 0.102E+02 0.248E+01   -.244E+01 -.984E+01 -.389E+01   -.383E-01 -.927E+00 0.332E+00   -.112E-02 0.188E-02 0.768E-03
   -.671E+01 -.749E+02 0.182E+02   0.711E+01 0.744E+02 -.155E+02   -.661E+00 0.101E+01 -.232E+00   -.153E-02 -.445E-03 0.877E-03
   -.268E+02 0.600E+01 -.319E+02   0.263E+02 -.474E+01 0.310E+02   0.236E+00 0.117E+01 0.568E+00   0.169E-02 0.614E-03 -.834E-03
   -.184E+02 0.595E+02 0.185E+02   0.182E+02 -.585E+02 -.186E+02   0.713E-01 -.143E+01 0.125E+01   0.306E-02 0.240E-02 0.506E-03
   0.228E+02 0.448E+02 0.171E+02   -.235E+02 -.448E+02 -.166E+02   0.248E+00 -.848E+00 0.847E+00   0.353E-02 -.147E-02 0.886E-03
   -.363E+00 -.390E+02 -.981E+01   0.392E+00 0.405E+02 0.103E+02   -.249E-01 -.345E+00 0.318E+00   -.404E-02 0.559E-03 -.588E-03
   -.166E+02 0.738E+02 0.394E+02   0.172E+02 -.735E+02 -.408E+02   -.602E+00 0.220E+00 -.260E+00   -.478E-02 -.241E-03 0.224E-02
 -----------------------------------------------------------------------------------------------
   -.409E+00 -.483E+01 -.201E+00   0.711E-14 0.000E+00 0.711E-14   0.414E+00 0.484E+01 0.203E+00   -.608E-02 -.742E-02 0.504E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.25369      4.32568      5.88693         0.508526      0.401914     -0.093609
      5.28202      1.75647      5.62730         0.907148     -0.759488     -0.780903
      4.95141      1.29717      2.26645         0.669482      0.302476      0.265797
      2.44626      0.50848      2.72591        -0.240983     -2.027894     -2.377725
      0.41129      0.11437      0.30493        -0.191981     -0.466838      0.631682
      0.18175      6.33417      3.49591         0.092931      0.209034      1.297765
      1.97796      4.66177      1.62599        -0.653307     -0.167100     -0.198720
      3.78296      0.04544      0.27506        -1.085191      0.131219      0.336170
      5.14596      4.54594      1.87851         0.880613     -0.359139     -1.904988
      6.42835      3.06477      3.64232         0.171526     -0.523862     -1.078051
      2.23767      1.39547      4.95091        -0.263881      0.503264      2.497656
      3.20892      2.93338      3.13045        -0.250059      2.427412     -0.257812
      3.69100      3.52898      6.20434        -0.122562     -0.385123      1.133355
      4.31533      5.62207      4.16624        -0.420732     -0.903283      1.327521
      1.16625      2.34690      0.93618        -0.000431      1.123344      0.817771
      2.02098      4.79271      4.93577        -0.001711      0.501531     -1.613882
 -----------------------------------------------------------------------------------
    total drift:                               -0.000613      0.007468      0.002026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.75919490 eV

  energy  without entropy=     -176.76361475  energy(sigma->0) =     -176.76066819
 
 d Force =-0.4859853E-01[-0.569E-01,-0.402E-01]  d Energy =-0.4851302E-01-0.855E-04
 d Force = 0.5076913E+00[ 0.442E+00, 0.573E+00]  d Ewald  = 0.5078045E+00-0.113E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0159

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.759195  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.208065 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.024
     LOOP+:  cpu time    3.39: real time    3.41


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


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

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.5337518E-01  (-0.3848378E-04)
 number of electron     111.9999970 magnetization 
 augmentation part       25.2463482 magnetization 

 Broyden mixing:
  rms(total) = 0.18636E-02    rms(broyden)= 0.18599E-02
  rms(prec ) = 0.19547E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.84837636
  -Hartree energ DENC   =      -986.92903751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10455541
  PAW double counting   =     15319.96273752   -14467.94292066
  entropy T*S    EENTRO =         0.00465840
  eigenvalues    EBANDS =      -260.17945699
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.70582055 eV

  energy without entropy =     -176.71047895  energy(sigma->0) =     -176.70737335


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1746531E-03  (-0.2087744E-03)
 number of electron     111.9999970 magnetization 
 augmentation part       25.2464320 magnetization 

 Broyden mixing:
  rms(total) = 0.11752E-02    rms(broyden)= 0.11731E-02
  rms(prec ) = 0.13053E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1496
  1.1496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.84837636
  -Hartree energ DENC   =      -986.92454975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10469639
  PAW double counting   =     15319.98622266   -14467.96636362
  entropy T*S    EENTRO =         0.00465852
  eigenvalues    EBANDS =      -260.18402074
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.70599521 eV

  energy without entropy =     -176.71065373  energy(sigma->0) =     -176.70754805


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




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

 eigenvalue-minimisations  :   754
 total energy-change (2. order) : 0.4488074E-06  (-0.4215255E-05)
 number of electron     111.9999970 magnetization 
 augmentation part       25.2464320 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.84837636
  -Hartree energ DENC   =      -986.92914290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10451245
  PAW double counting   =     15320.01445609   -14467.99443326
  entropy T*S    EENTRO =         0.00466011
  eigenvalues    EBANDS =      -260.17977645
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.70599476 eV

  energy without entropy =     -176.71065486  energy(sigma->0) =     -176.70754813


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




 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 -36.2699       2 -36.5668       3 -36.5666       4 -36.2154       5 -33.8756
       6 -33.8568       7 -33.8627       8 -34.1714       9 -34.7348      10 -35.1576
      11 -34.6602      12 -34.3457      13 -38.8204      14 -38.7556      15 -38.7657
      16 -38.9458
 
 
 
 E-fermi :   6.3564     XC(G=0): -12.6546     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7030      2.00000
      2     -24.5703      2.00000
      3     -24.4958      2.00000
      4     -24.4766      2.00000
      5     -24.4358      2.00000
      6     -24.3787      2.00000
      7     -24.3247      2.00000
      8     -24.2386      2.00000
      9     -24.1822      2.00000
     10     -24.1439      2.00000
     11     -24.0929      2.00000
     12     -23.8810      2.00000
     13      -1.3846      2.00000
     14       1.2360      2.00000
     15       1.3855      2.00000
     16       1.6961      2.00000
     17       1.7551      2.00000
     18       1.8509      2.00000
     19       1.9288      2.00000
     20       2.2143      2.00000
     21       2.2536      2.00000
     22       2.3466      2.00000
     23       2.4217      2.00000
     24       2.6234      2.00000
     25       2.7055      2.00000
     26       2.8880      2.00000
     27       2.9730      2.00000
     28       3.0909      2.00000
     29       3.1877      2.00000
     30       3.3170      2.00000
     31       3.3721      2.00000
     32       3.4776      2.00000
     33       3.6376      2.00000
     34       3.7071      2.00000
     35       3.7559      2.00000
     36       3.8022      2.00000
     37       3.9275      2.00000
     38       4.0922      2.00000
     39       4.2097      2.00000
     40       4.2904      2.00000
     41       4.3230      2.00000
     42       4.5304      2.00000
     43       4.7137      2.00000
     44       4.8251      2.00000
     45       4.9636      2.00000
     46       5.0180      2.00000
     47       5.1316      2.00000
     48       5.2361      2.00000
     49       5.3880      2.00000
     50       5.4645      2.00000
     51       5.5537      2.00000
     52       5.6387      2.00000
     53       5.7911      2.00000
     54       5.9960      2.00000
     55       6.1989      2.00574
     56       6.2992      1.99426
     57       6.8814     -0.00000
     58       7.0121     -0.00000
     59       7.1938     -0.00000
     60       7.3141     -0.00000
     61       7.4729     -0.00000
     62       7.6021     -0.00000
     63       7.7719     -0.00000
     64       7.8730     -0.00000
     65       7.9059     -0.00000
     66       8.0024     -0.00000
     67       8.0193     -0.00000
     68       8.1788     -0.00000
     69       8.2577      0.00000
     70       8.4384      0.00000
     71       8.4745      0.00000
     72       8.7093      0.00000
     73       8.9179      0.00000
     74       8.9571      0.00000
     75       9.1684      0.00000
     76       9.2974      0.00000
     77       9.3190      0.00000
     78       9.4586      0.00000
     79       9.6250      0.00000
     80       9.7022      0.00000
     81       9.7615      0.00000
     82       9.8225      0.00000
     83       9.8957      0.00000
     84       9.9230      0.00000
     85      10.1146      0.00000
     86      10.2696      0.00000
     87      10.3290      0.00000
     88      10.4859      0.00000
     89      10.6065      0.00000
     90      10.7562      0.00000
     91      10.9080      0.00000
     92      10.9659      0.00000
     93      11.1638      0.00000
     94      11.2224      0.00000
     95      11.2739      0.00000
     96      11.4214      0.00000
     97      11.5068      0.00000
     98      11.6888      0.00000
     99      11.9001      0.00000
    100      11.9966      0.00000
    101      12.1031      0.00000
    102      12.3017      0.00000
    103      12.6649      0.00000
    104      12.8502      0.00000
    105      13.2814      0.00000
    106      14.7978      0.00000
    107      15.1457      0.00000
    108      15.6723      0.00000
    109      16.2317      0.00000
    110      16.3358      0.00000
    111      16.6155      0.00000
    112      16.8954      0.00000
    113      17.2829      0.00000
    114      17.5399      0.00000
    115      17.6357      0.00000
    116      17.7027      0.00000
    117      18.1309      0.00000
    118      18.3009      0.00000
    119      18.9759      0.00000
    120      19.2122      0.00000
    121      19.3766      0.00000
    122      19.4007      0.00000
    123      19.6602      0.00000
    124      19.7257      0.00000
    125      19.8337      0.00000
    126      20.2934      0.00000
    127      20.3958      0.00000
    128      20.4638      0.00000
    129      20.5026      0.00000
    130      20.7530      0.00000
    131      20.8014      0.00000
    132      20.8664      0.00000
    133      21.1026      0.00000
    134      21.5626      0.00000
    135      21.7041      0.00000
    136      21.8277      0.00000
    137      22.1501      0.00000
    138      22.2493      0.00000
    139      22.3911      0.00000
    140      22.5326      0.00000
    141      22.6228      0.00000
    142      22.8544      0.00000
    143      22.9629      0.00000
    144      23.2341      0.00000
    145      23.4516      0.00000
    146      23.5398      0.00000
    147      23.7099      0.00000
    148      23.8992      0.00000
    149      24.1382      0.00000
    150      24.3827      0.00000
    151      24.6888      0.00000
    152      24.8251      0.00000
    153      24.9641      0.00000
    154      25.1521      0.00000
    155      25.5475      0.00000
    156      25.5864      0.00000
    157      25.7160      0.00000
    158      25.9011      0.00000
    159      26.0629      0.00000
    160      26.2575      0.00000
    161      26.5150      0.00000
    162      26.6883      0.00000
    163      26.9678      0.00000
    164      27.1575      0.00000
    165      27.2713      0.00000
    166      27.4643      0.00000
    167      27.7340      0.00000
    168      28.1063      0.00000
    169      28.3031      0.00000
    170      28.4083      0.00000
    171      28.4732      0.00000
    172      28.5418      0.00000
    173      28.7525      0.00000
    174      29.1436      0.00000
    175      29.3708      0.00000
    176      29.4186      0.00000
    177      29.5539      0.00000
    178      29.7579      0.00000
    179      30.0484      0.00000
    180      30.3738      0.00000
    181      30.4604      0.00000
    182      30.8282      0.00000
    183      30.9812      0.00000
    184      31.1766      0.00000
    185      31.2888      0.00000
    186      31.3161      0.00000
    187      31.4653      0.00000
    188      31.6983      0.00000
    189      31.8728      0.00000
    190      32.1557      0.00000
    191      32.4645      0.00000
    192      32.6039      0.00000
    193      32.6543      0.00000
    194      32.9272      0.00000
    195      32.9692      0.00000
    196      33.0047      0.00000
    197      33.2207      0.00000
    198      33.4430      0.00000
    199      33.6549      0.00000
    200      33.7486      0.00000
    201      33.8384      0.00000
    202      34.1423      0.00000
    203      34.2618      0.00000
    204      34.3610      0.00000
    205      34.3970      0.00000
    206      34.4845      0.00000
    207      34.6152      0.00000
    208      34.6884      0.00000
    209      34.7706      0.00000
    210      34.8035      0.00000
    211      35.0551      0.00000
    212      35.1511      0.00000
    213      35.2090      0.00000
    214      35.3944      0.00000
    215      35.6644      0.00000
    216      35.9089      0.00000
    217      35.9455      0.00000
    218      36.0658      0.00000
    219      36.2937      0.00000
    220      36.4986      0.00000
    221      36.6771      0.00000
    222      36.7900      0.00000
    223      37.0114      0.00000
    224      37.1510      0.00000
    225      37.2819      0.00000
    226      37.3426      0.00000
    227      37.4644      0.00000
    228      37.5989      0.00000
    229      37.7530      0.00000
    230      37.8008      0.00000
    231      37.9454      0.00000
    232      38.1619      0.00000
    233      38.3014      0.00000
    234      38.3719      0.00000
    235      38.5683      0.00000
    236      38.6626      0.00000
    237      38.7953      0.00000
    238      38.9617      0.00000
    239      39.1708      0.00000
    240      39.2204      0.00000
    241      39.3309      0.00000
    242      39.4644      0.00000
    243      39.5683      0.00000
    244      39.7076      0.00000
    245      40.0019      0.00000
    246      40.0607      0.00000
    247      40.3320      0.00000
    248      40.5526      0.00000
    249      40.5948      0.00000
    250      40.7219      0.00000
    251      40.8083      0.00000
    252      40.8580      0.00000
    253      41.0504      0.00000
    254      41.1937      0.00000
    255      41.3074      0.00000
    256      41.4720      0.00000
    257      41.4916      0.00000
    258      41.5416      0.00000
    259      41.5495      0.00000
    260      41.6089      0.00000
    261      41.6340      0.00000
    262      41.6517      0.00000
    263      41.6670      0.00000
    264      41.7127      0.00000
    265      41.7293      0.00000
    266      41.7519      0.00000
    267      41.7886      0.00000
    268      41.8067      0.00000
    269      41.8173      0.00000
    270      41.8651      0.00000
    271      41.8961      0.00000
    272      41.9076      0.00000
    273      41.9485      0.00000
    274      41.9694      0.00000
    275      41.9858      0.00000
    276      42.0251      0.00000
    277      42.0827      0.00000
    278      42.0852      0.00000
    279      42.1343      0.00000
    280      42.1912      0.00000
    281      42.2693      0.00000
    282      42.2895      0.00000
    283      42.3126      0.00000
    284      42.3636      0.00000
    285      42.3896      0.00000
    286      42.4975      0.00000
    287      42.5561      0.00000
    288      42.6188      0.00000
    289      42.6368      0.00000
    290      42.7571      0.00000
    291      42.9631      0.00000
    292      42.9756      0.00000
    293      43.0384      0.00000
    294      43.1472      0.00000
    295      43.3813      0.00000
    296      43.5492      0.00000
    297      43.8347      0.00000
    298      43.9467      0.00000
    299      44.1796      0.00000
    300      44.2890      0.00000
    301      44.3943      0.00000
    302      44.5674      0.00000
    303      44.7075      0.00000
    304      44.8109      0.00000
    305      44.8805      0.00000
    306      45.1886      0.00000
    307      45.2578      0.00000
    308      45.3627      0.00000
    309      45.6224      0.00000
    310      45.9368      0.00000
    311      45.9446      0.00000
    312      45.9879      0.00000
    313      46.1930      0.00000
    314      46.3785      0.00000
    315      46.5206      0.00000
    316      46.7496      0.00000
    317      46.8448      0.00000
    318      46.9516      0.00000
    319      47.0332      0.00000
    320      47.2084      0.00000
    321      47.3079      0.00000
    322      47.3547      0.00000
    323      47.4136      0.00000
    324      47.5501      0.00000
    325      47.5875      0.00000
    326      47.5996      0.00000
    327      47.6757      0.00000
    328      47.7322      0.00000
    329      47.8211      0.00000
    330      47.8640      0.00000
    331      47.8752      0.00000
    332      47.9079      0.00000
    333      47.9767      0.00000
    334      48.0375      0.00000
    335      48.1125      0.00000
    336      48.2868      0.00000
    337      48.4066      0.00000
    338      48.4611      0.00000
    339      48.4774      0.00000
    340      48.8282      0.00000
    341      48.9316      0.00000
    342      49.1195      0.00000
    343      49.2716      0.00000
    344      49.4918      0.00000
    345      49.5287      0.00000
    346      49.6145      0.00000
    347      49.8817      0.00000
    348      49.9654      0.00000
    349      50.1069      0.00000
    350      50.3551      0.00000
    351      50.4375      0.00000
    352      50.4887      0.00000
    353      50.7749      0.00000
    354      51.0104      0.00000
    355      51.0891      0.00000
    356      51.3500      0.00000
    357      51.4280      0.00000
    358      51.6610      0.00000
    359      51.8020      0.00000
    360      51.9137      0.00000
    361      52.0363      0.00000
    362      52.1100      0.00000
    363      52.1707      0.00000
    364      52.5029      0.00000
    365      52.5994      0.00000
    366      52.7573      0.00000
    367      52.9242      0.00000
    368      53.0044      0.00000
    369      53.1753      0.00000
    370      53.2961      0.00000
    371      53.4190      0.00000
    372      53.5945      0.00000
    373      53.6416      0.00000
    374      53.8136      0.00000
    375      53.8413      0.00000
    376      54.0016      0.00000
    377      54.0658      0.00000
    378      54.2179      0.00000
    379      54.4080      0.00000
    380      54.5348      0.00000
    381      54.7195      0.00000
    382      54.8697      0.00000
    383      55.0014      0.00000
    384      55.0782      0.00000
    385      55.2193      0.00000
    386      55.3634      0.00000
    387      55.5562      0.00000
    388      55.7699      0.00000
    389      55.9201      0.00000
    390      55.9636      0.00000
    391      56.2343      0.00000
    392      56.2696      0.00000
    393      56.4405      0.00000
    394      56.5956      0.00000
    395      56.6483      0.00000
    396      56.6871      0.00000
    397      56.9324      0.00000
    398      57.0978      0.00000
    399      57.2792      0.00000
    400      57.3643      0.00000
    401      57.5508      0.00000
    402      57.7427      0.00000
    403      57.8893      0.00000
    404      57.9097      0.00000
    405      57.9769      0.00000
    406      58.1663      0.00000
    407      58.3270      0.00000
    408      58.4466      0.00000
    409      58.5781      0.00000
    410      58.6434      0.00000
    411      58.7596      0.00000
    412      58.8357      0.00000
    413      58.9703      0.00000
    414      59.1377      0.00000
    415      59.2001      0.00000
    416      59.3834      0.00000
    417      59.6203      0.00000
    418      59.6532      0.00000
    419      59.7194      0.00000
    420      59.8684      0.00000
    421      60.0954      0.00000
    422      60.1248      0.00000
    423      60.3062      0.00000
    424      60.3974      0.00000
    425      60.5588      0.00000
    426      60.6675      0.00000
    427      60.8429      0.00000
    428      60.9966      0.00000
    429      61.1897      0.00000
    430      61.4318      0.00000
    431      61.5052      0.00000
    432      61.6809      0.00000
    433      61.7136      0.00000
    434      61.8137      0.00000
    435      61.9449      0.00000
    436      62.0361      0.00000
    437      62.1786      0.00000
    438      62.2995      0.00000
    439      62.5359      0.00000
    440      62.7029      0.00000
    441      62.7624      0.00000
    442      63.0198      0.00000
    443      63.1778      0.00000
    444      63.3286      0.00000
    445      63.4797      0.00000
    446      63.6104      0.00000
    447      63.6822      0.00000
    448      63.7774      0.00000
    449      63.8257      0.00000
    450      64.0583      0.00000
    451      64.0626      0.00000
    452      64.2781      0.00000
    453      64.3572      0.00000
    454      64.4385      0.00000
    455      64.6408      0.00000
    456      64.7475      0.00000
    457      64.7853      0.00000
    458      64.9129      0.00000
    459      64.9706      0.00000
    460      65.1335      0.00000
    461      65.2786      0.00000
    462      65.4995      0.00000
    463      65.5550      0.00000
    464      65.8355      0.00000
    465      65.9271      0.00000
    466      66.0869      0.00000
    467      66.1949      0.00000
    468      66.2571      0.00000
    469      66.3923      0.00000
    470      66.4107      0.00000
    471      66.5638      0.00000
    472      66.8389      0.00000
    473      66.8569      0.00000
    474      67.0614      0.00000
    475      67.4534      0.00000
    476      67.5338      0.00000
    477      67.8216      0.00000
    478      68.1328      0.00000
    479      68.2027      0.00000
    480      68.3951      0.00000
    481      68.6349      0.00000
    482      68.8637      0.00000
    483      69.0511      0.00000
    484      69.3313      0.00000
    485      69.4658      0.00000
    486      69.6870      0.00000
    487      69.7611      0.00000
    488      69.8752      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.154   0.009  -0.010  -0.017   0.001  -7.380   0.009  -0.010
  0.009  -7.164  -0.004   0.001   0.005   0.009  -7.390  -0.004
 -0.010  -0.004  -7.175   0.004  -0.003  -0.010  -0.004  -7.402
 -0.017   0.001   0.004  -7.156   0.002  -0.017   0.001   0.004
  0.001   0.005  -0.003   0.002  -7.154   0.001   0.005  -0.003
 -7.380   0.009  -0.010  -0.017   0.001  -7.596   0.009  -0.010
  0.009  -7.390  -0.004   0.001   0.005   0.009  -7.606  -0.004
 -0.010  -0.004  -7.402   0.004  -0.003  -0.010  -0.004  -7.618
 -0.017   0.001   0.004  -7.383   0.002  -0.017   0.001   0.004
  0.001   0.005  -0.003   0.002  -7.381   0.001   0.005  -0.003
 -0.005   0.009   0.003  -0.005  -0.002  -0.005   0.010   0.003
 -0.012   0.018   0.006  -0.010  -0.004  -0.012   0.019   0.005
  0.031  -0.001  -0.028   0.001  -0.039   0.031  -0.001  -0.029
  0.001   0.024  -0.008   0.023  -0.007   0.001   0.024  -0.008
  0.034   0.001  -0.022  -0.014   0.031   0.034   0.001  -0.023
  0.040  -0.003  -0.035   0.001  -0.049   0.040  -0.002  -0.035
  0.001   0.031  -0.012   0.031  -0.008   0.001   0.030  -0.012
  0.043   0.001  -0.029  -0.019   0.040   0.043   0.001  -0.029
 total augmentation occupancy for first ion, spin component:           1
  2.463  -0.126  -0.331   0.316  -0.156  -3.580   0.135   0.435  -0.350   0.149  -0.254   0.018  -0.031   0.018  -0.060  -0.004
 -0.126   2.296  -0.053   0.360  -0.274   0.141  -3.339   0.043  -0.337   0.295  -0.101  -0.003   0.001  -0.083  -0.021   0.001
 -0.331  -0.053   2.329  -0.194  -0.024   0.429   0.042  -3.417   0.218   0.051   0.102  -0.013  -0.035   0.028  -0.025   0.012
  0.316   0.360  -0.194   2.418  -0.131  -0.359  -0.343   0.211  -3.569   0.176   0.126   0.010   0.010  -0.083  -0.004  -0.001
 -0.156  -0.274  -0.024  -0.131   2.661   0.155   0.295   0.048   0.173  -3.702  -0.104  -0.001   0.014  -0.000   0.029   0.004
 -3.580   0.141   0.429  -0.359   0.155   5.588  -0.093  -0.655   0.278  -0.130   0.404  -0.020   0.048  -0.014   0.034   0.011
  0.135  -3.339   0.042  -0.343   0.295  -0.093   5.352   0.030   0.294  -0.443   0.160   0.017   0.002   0.072  -0.004   0.002
  0.435   0.043  -3.417   0.211   0.048  -0.655   0.030   5.363  -0.243  -0.090  -0.059   0.017   0.011  -0.041   0.017  -0.019
 -0.350  -0.337   0.218  -3.569   0.173   0.278   0.294  -0.243   5.690  -0.330  -0.142  -0.019  -0.012   0.070  -0.029   0.001
  0.149   0.295   0.051   0.176  -3.702  -0.130  -0.443  -0.090  -0.330   5.750   0.112  -0.004  -0.020   0.040   0.002  -0.015
 -0.254  -0.101   0.102   0.126  -0.104   0.404   0.160  -0.059  -0.142   0.112   2.130  -0.093  -0.082  -0.018  -0.024   0.014
  0.018  -0.003  -0.013   0.010  -0.001  -0.020   0.017   0.017  -0.019  -0.004  -0.093   0.006  -0.003  -0.001   0.000   0.000
 -0.031   0.001  -0.035   0.010   0.014   0.048   0.002   0.011  -0.012  -0.020  -0.082  -0.003   0.291  -0.012  -0.014  -0.032
  0.018  -0.083   0.028  -0.083  -0.000  -0.014   0.072  -0.041   0.070   0.040  -0.018  -0.001  -0.012   0.277   0.025   0.002
 -0.060  -0.021  -0.025  -0.004   0.029   0.034  -0.004   0.017  -0.029   0.002  -0.024   0.000  -0.014   0.025   0.300   0.001
 -0.004   0.001   0.012  -0.001   0.004   0.011   0.002  -0.019   0.001  -0.015   0.014   0.000  -0.032   0.002   0.001   0.004
 -0.001   0.007  -0.002   0.004   0.001   0.001  -0.002   0.002   0.002  -0.010  -0.001   0.000   0.002  -0.031  -0.004  -0.000
 -0.004   0.003   0.010   0.008  -0.015   0.017  -0.001  -0.017  -0.012   0.022   0.010  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.331E+02 0.975E+02 0.267E+02   -.346E+02 -.996E+02 -.265E+02   0.195E+01 0.246E+01 -.177E+00   0.220E-02 0.196E-02 -.209E-02
   0.109E+02 -.910E+02 0.569E+02   -.102E+02 0.907E+02 -.569E+02   0.141E+00 -.542E+00 -.718E+00   0.139E-04 -.461E-02 -.192E-02
   0.207E+02 -.108E+03 -.246E+02   -.203E+02 0.108E+03 0.246E+02   0.180E+00 0.114E+01 0.125E+00   -.134E-02 -.235E-02 0.140E-02
   -.461E+02 -.794E+02 -.342E+02   0.480E+02 0.784E+02 0.315E+02   -.235E+01 -.120E+01 0.118E+00   -.928E-03 -.901E-03 0.336E-03
   0.109E+02 -.587E+02 0.302E+02   -.105E+02 0.572E+02 -.284E+02   -.530E+00 0.108E+01 -.108E+01   0.241E-03 0.336E-02 0.140E-02
   0.239E+02 -.251E+02 -.420E+02   -.232E+02 0.241E+02 0.441E+02   -.265E+00 0.117E+01 -.709E+00   0.554E-02 0.544E-02 0.107E-02
   -.243E+02 0.148E+03 -.702E+02   0.231E+02 -.148E+03 0.690E+02   0.542E+00 -.247E+00 0.927E+00   0.738E-03 0.821E-02 0.418E-02
   0.293E+01 -.469E+02 0.224E+02   -.399E+01 0.447E+02 -.229E+02   0.321E-01 0.245E+01 0.919E+00   -.482E-02 0.448E-02 -.728E-03
   0.967E+01 0.785E+02 -.205E+02   -.101E+02 -.787E+02 0.207E+02   0.123E+01 -.180E+00 -.222E+01   -.363E-03 0.207E-02 0.211E-02
   0.233E+01 0.105E+02 0.293E+01   -.212E+01 -.101E+02 -.431E+01   0.641E-02 -.971E+00 0.323E+00   0.130E-02 -.208E-02 0.430E-03
   -.693E+01 -.747E+02 0.185E+02   0.729E+01 0.743E+02 -.157E+02   -.560E+00 0.944E+00 -.297E+00   0.147E-03 -.296E-02 -.263E-02
   -.263E+02 0.449E+01 -.315E+02   0.258E+02 -.306E+01 0.306E+02   0.309E+00 0.126E+01 0.624E+00   -.169E-02 -.169E-02 0.782E-03
   -.184E+02 0.602E+02 0.181E+02   0.182E+02 -.591E+02 -.182E+02   0.556E-01 -.146E+01 0.128E+01   -.197E-02 -.705E-03 -.186E-02
   0.243E+02 0.457E+02 0.169E+02   -.250E+02 -.458E+02 -.164E+02   0.150E+00 -.810E+00 0.815E+00   -.272E-02 0.384E-02 -.382E-03
   -.222E+00 -.392E+02 -.103E+02   0.270E+00 0.407E+02 0.108E+02   -.102E+00 -.373E+00 0.364E+00   0.930E-03 -.376E-02 0.218E-02
   -.166E+02 0.735E+02 0.405E+02   0.173E+02 -.732E+02 -.419E+02   -.615E+00 0.224E+00 -.299E+00   0.678E-03 0.348E-02 -.248E-02
 -----------------------------------------------------------------------------------------------
   -.166E+00 -.494E+01 -.709E-03   0.533E-13 -.853E-13 0.000E+00   0.170E+00 0.494E+01 -.105E-02   -.205E-02 0.138E-01 0.179E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.25690      4.32921      5.87739         0.461889      0.375778     -0.020068
      5.27699      1.75869      5.62763         0.922751     -0.825799     -0.762995
      4.95020      1.29523      2.27405         0.600629      0.384084      0.132836
      2.45399      0.51464      2.73485        -0.440263     -2.162688     -2.523909
      0.40919      0.11465      0.30065        -0.187629     -0.411016      0.717526
      0.17252      6.33967      3.48922         0.429841      0.108559      1.399125
      1.97999      4.66708      1.62530        -0.642633     -0.233700     -0.188471
      3.78177      0.03962      0.27294        -1.037275      0.215859      0.368274
      5.15001      4.54432      1.87908         0.833876     -0.363911     -1.994162
      6.42978      3.06760      3.64055         0.218210     -0.587702     -1.053800
      2.23022      1.39659      4.95717        -0.201555      0.455535      2.443667
      3.20443      2.92570      3.13057        -0.191911      2.680750     -0.207483
      3.69313      3.53081      6.20717        -0.187476     -0.373665      1.146783
      4.31975      5.61643      4.16622        -0.573692     -0.893633      1.337742
      1.16952      2.34752      0.93082        -0.053462      1.132104      0.880148
      2.02030      4.79333      4.93630         0.051231      0.508904     -1.675189
 -----------------------------------------------------------------------------------
    total drift:                                0.002530      0.009460      0.000025


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.70599476 eV

  energy  without entropy=     -176.71065486  energy(sigma->0) =     -176.70754813
 
 d Force =-0.5326972E-01[-0.615E-01,-0.451E-01]  d Energy =-0.5320014E-01-0.696E-04
 d Force = 0.2803444E+00[ 0.216E+00, 0.345E+00]  d Ewald  = 0.2804497E+00-0.105E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0174

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.705995  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.154865 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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.024 BETA=-1.028
     LOOP+:  cpu time    3.38: real time    3.40


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: real time    1.34
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.38

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.5690599E-01  (-0.1040194E-03)
 number of electron     111.9999932 magnetization 
 augmentation part       25.2486835 magnetization 

 Broyden mixing:
  rms(total) = 0.18390E-02    rms(broyden)= 0.18345E-02
  rms(prec ) = 0.20570E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.90021298
  -Hartree energ DENC   =      -986.65605851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11544021
  PAW double counting   =     15322.58078744   -14470.58003680
  entropy T*S    EENTRO =         0.00500116
  eigenvalues    EBANDS =      -260.31425978
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.64908921 eV

  energy without entropy =     -176.65409037  energy(sigma->0) =     -176.65075627


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




----------------------------------------- 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) :-0.2826295E-03  (-0.3157255E-03)
 number of electron     111.9999932 magnetization 
 augmentation part       25.2489936 magnetization 

 Broyden mixing:
  rms(total) = 0.14538E-02    rms(broyden)= 0.14513E-02
  rms(prec ) = 0.17527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7582
  0.7582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.90021298
  -Hartree energ DENC   =      -986.65353074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11527293
  PAW double counting   =     15322.33918255   -14470.33796590
  entropy T*S    EENTRO =         0.00500233
  eigenvalues    EBANDS =      -260.31770463
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.64937184 eV

  energy without entropy =     -176.65437417  energy(sigma->0) =     -176.65103928


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




----------------------------------------- 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    0.32: 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  :   784
 total energy-change (2. order) : 0.8571133E-06  (-0.7174217E-05)
 number of electron     111.9999932 magnetization 
 augmentation part       25.2489936 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.90021298
  -Hartree energ DENC   =      -986.65523803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11529843
  PAW double counting   =     15322.16791411   -14470.16673836
  entropy T*S    EENTRO =         0.00500356
  eigenvalues    EBANDS =      -260.31593132
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.64937099 eV

  energy without entropy =     -176.65437454  energy(sigma->0) =     -176.65103884


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




 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 -36.2616       2 -36.5675       3 -36.5625       4 -36.2140       5 -33.8734
       6 -33.8543       7 -33.8795       8 -34.1748       9 -34.7365      10 -35.1498
      11 -34.6562      12 -34.3515      13 -38.8166      14 -38.7486      15 -38.7655
      16 -38.9463
 
 
 
 E-fermi :   6.3517     XC(G=0): -12.6540     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7073      2.00000
      2     -24.5752      2.00000
      3     -24.5010      2.00000
      4     -24.4774      2.00000
      5     -24.4374      2.00000
      6     -24.3838      2.00000
      7     -24.3256      2.00000
      8     -24.2422      2.00000
      9     -24.1827      2.00000
     10     -24.1480      2.00000
     11     -24.0954      2.00000
     12     -23.8871      2.00000
     13      -1.3836      2.00000
     14       1.2353      2.00000
     15       1.3824      2.00000
     16       1.6999      2.00000
     17       1.7557      2.00000
     18       1.8505      2.00000
     19       1.9267      2.00000
     20       2.2085      2.00000
     21       2.2536      2.00000
     22       2.3450      2.00000
     23       2.4189      2.00000
     24       2.6240      2.00000
     25       2.7011      2.00000
     26       2.8861      2.00000
     27       2.9733      2.00000
     28       3.0942      2.00000
     29       3.1911      2.00000
     30       3.3172      2.00000
     31       3.3694      2.00000
     32       3.4802      2.00000
     33       3.6319      2.00000
     34       3.7005      2.00000
     35       3.7608      2.00000
     36       3.7941      2.00000
     37       3.9318      2.00000
     38       4.0853      2.00000
     39       4.2013      2.00000
     40       4.2924      2.00000
     41       4.3207      2.00000
     42       4.5303      2.00000
     43       4.7194      2.00000
     44       4.8327      2.00000
     45       4.9649      2.00000
     46       5.0058      2.00000
     47       5.1381      2.00000
     48       5.2392      2.00000
     49       5.3767      2.00000
     50       5.4614      2.00000
     51       5.5599      2.00000
     52       5.6409      2.00000
     53       5.7915      2.00000
     54       5.9986      2.00000
     55       6.2030      2.00932
     56       6.2951      1.99068
     57       6.8838     -0.00000
     58       6.9947     -0.00000
     59       7.1947     -0.00000
     60       7.3137     -0.00000
     61       7.4838     -0.00000
     62       7.5990     -0.00000
     63       7.7788     -0.00000
     64       7.8840     -0.00000
     65       7.9108     -0.00000
     66       7.9958     -0.00000
     67       8.0225     -0.00000
     68       8.1808     -0.00000
     69       8.2549      0.00000
     70       8.4396      0.00000
     71       8.4644      0.00000
     72       8.7102      0.00000
     73       8.9340      0.00000
     74       8.9639      0.00000
     75       9.1641      0.00000
     76       9.2939      0.00000
     77       9.3121      0.00000
     78       9.4667      0.00000
     79       9.6291      0.00000
     80       9.6985      0.00000
     81       9.7590      0.00000
     82       9.8217      0.00000
     83       9.8953      0.00000
     84       9.9321      0.00000
     85      10.1017      0.00000
     86      10.2612      0.00000
     87      10.3278      0.00000
     88      10.4854      0.00000
     89      10.5969      0.00000
     90      10.7454      0.00000
     91      10.9295      0.00000
     92      10.9608      0.00000
     93      11.1660      0.00000
     94      11.2204      0.00000
     95      11.2741      0.00000
     96      11.4385      0.00000
     97      11.5183      0.00000
     98      11.6850      0.00000
     99      11.8984      0.00000
    100      12.0092      0.00000
    101      12.1093      0.00000
    102      12.2991      0.00000
    103      12.6668      0.00000
    104      12.8530      0.00000
    105      13.2814      0.00000
    106      14.7977      0.00000
    107      15.1483      0.00000
    108      15.6709      0.00000
    109      16.2203      0.00000
    110      16.3405      0.00000
    111      16.6079      0.00000
    112      16.8945      0.00000
    113      17.2821      0.00000
    114      17.5268      0.00000
    115      17.6352      0.00000
    116      17.6952      0.00000
    117      18.1262      0.00000
    118      18.3068      0.00000
    119      18.9756      0.00000
    120      19.2243      0.00000
    121      19.3768      0.00000
    122      19.4055      0.00000
    123      19.6704      0.00000
    124      19.7247      0.00000
    125      19.8414      0.00000
    126      20.2902      0.00000
    127      20.3981      0.00000
    128      20.4653      0.00000
    129      20.4985      0.00000
    130      20.7486      0.00000
    131      20.7940      0.00000
    132      20.8553      0.00000
    133      21.1209      0.00000
    134      21.5688      0.00000
    135      21.7111      0.00000
    136      21.8150      0.00000
    137      22.1596      0.00000
    138      22.2520      0.00000
    139      22.4033      0.00000
    140      22.5253      0.00000
    141      22.6411      0.00000
    142      22.8501      0.00000
    143      22.9464      0.00000
    144      23.2227      0.00000
    145      23.4511      0.00000
    146      23.5347      0.00000
    147      23.7025      0.00000
    148      23.9149      0.00000
    149      24.1330      0.00000
    150      24.4064      0.00000
    151      24.6917      0.00000
    152      24.8351      0.00000
    153      24.9611      0.00000
    154      25.1319      0.00000
    155      25.5473      0.00000
    156      25.5781      0.00000
    157      25.7080      0.00000
    158      25.9152      0.00000
    159      26.0790      0.00000
    160      26.2479      0.00000
    161      26.5291      0.00000
    162      26.6867      0.00000
    163      26.9686      0.00000
    164      27.1486      0.00000
    165      27.2734      0.00000
    166      27.4662      0.00000
    167      27.7276      0.00000
    168      28.1121      0.00000
    169      28.2867      0.00000
    170      28.4001      0.00000
    171      28.4697      0.00000
    172      28.5661      0.00000
    173      28.7872      0.00000
    174      29.1249      0.00000
    175      29.3710      0.00000
    176      29.4186      0.00000
    177      29.5559      0.00000
    178      29.7738      0.00000
    179      30.0560      0.00000
    180      30.3637      0.00000
    181      30.4671      0.00000
    182      30.8296      0.00000
    183      30.9781      0.00000
    184      31.1827      0.00000
    185      31.2965      0.00000
    186      31.3149      0.00000
    187      31.4714      0.00000
    188      31.7281      0.00000
    189      31.8681      0.00000
    190      32.1601      0.00000
    191      32.4740      0.00000
    192      32.6115      0.00000
    193      32.6521      0.00000
    194      32.9261      0.00000
    195      32.9709      0.00000
    196      33.0109      0.00000
    197      33.2281      0.00000
    198      33.4355      0.00000
    199      33.6497      0.00000
    200      33.7556      0.00000
    201      33.8712      0.00000
    202      34.1168      0.00000
    203      34.2396      0.00000
    204      34.3705      0.00000
    205      34.4011      0.00000
    206      34.4920      0.00000
    207      34.6111      0.00000
    208      34.6914      0.00000
    209      34.7714      0.00000
    210      34.8128      0.00000
    211      35.0616      0.00000
    212      35.1481      0.00000
    213      35.2018      0.00000
    214      35.4061      0.00000
    215      35.6534      0.00000
    216      35.9144      0.00000
    217      35.9445      0.00000
    218      36.0792      0.00000
    219      36.2831      0.00000
    220      36.4953      0.00000
    221      36.6743      0.00000
    222      36.7856      0.00000
    223      37.0082      0.00000
    224      37.1494      0.00000
    225      37.2741      0.00000
    226      37.3396      0.00000
    227      37.4501      0.00000
    228      37.6100      0.00000
    229      37.7464      0.00000
    230      37.7906      0.00000
    231      37.9407      0.00000
    232      38.1721      0.00000
    233      38.2949      0.00000
    234      38.3810      0.00000
    235      38.5775      0.00000
    236      38.6696      0.00000
    237      38.7887      0.00000
    238      38.9544      0.00000
    239      39.1707      0.00000
    240      39.2155      0.00000
    241      39.3338      0.00000
    242      39.4744      0.00000
    243      39.5686      0.00000
    244      39.7250      0.00000
    245      40.0147      0.00000
    246      40.0691      0.00000
    247      40.3285      0.00000
    248      40.5581      0.00000
    249      40.5896      0.00000
    250      40.7280      0.00000
    251      40.8116      0.00000
    252      40.8745      0.00000
    253      41.0554      0.00000
    254      41.1797      0.00000
    255      41.3206      0.00000
    256      41.4643      0.00000
    257      41.4923      0.00000
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    260      41.6088      0.00000
    261      41.6369      0.00000
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    270      41.8653      0.00000
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    272      41.9079      0.00000
    273      41.9487      0.00000
    274      41.9691      0.00000
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    276      42.0291      0.00000
    277      42.0819      0.00000
    278      42.0868      0.00000
    279      42.1265      0.00000
    280      42.1915      0.00000
    281      42.2652      0.00000
    282      42.2873      0.00000
    283      42.3108      0.00000
    284      42.3630      0.00000
    285      42.3888      0.00000
    286      42.4863      0.00000
    287      42.5503      0.00000
    288      42.6219      0.00000
    289      42.6289      0.00000
    290      42.7530      0.00000
    291      42.9467      0.00000
    292      42.9773      0.00000
    293      43.0387      0.00000
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    296      43.5626      0.00000
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    300      44.2840      0.00000
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    302      44.5674      0.00000
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    306      45.1736      0.00000
    307      45.2339      0.00000
    308      45.3729      0.00000
    309      45.6193      0.00000
    310      45.9295      0.00000
    311      45.9509      0.00000
    312      45.9997      0.00000
    313      46.1966      0.00000
    314      46.3808      0.00000
    315      46.5243      0.00000
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    319      47.0284      0.00000
    320      47.2170      0.00000
    321      47.3101      0.00000
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    484      69.3657      0.00000
    485      69.4475      0.00000
    486      69.7409      0.00000
    487      69.8074      0.00000
    488      69.9151      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
 -7.152   0.009  -0.010  -0.018   0.001  -7.378   0.009  -0.010
  0.009  -7.161  -0.004   0.001   0.005   0.009  -7.388  -0.004
 -0.010  -0.004  -7.173   0.004  -0.004  -0.010  -0.004  -7.399
 -0.018   0.001   0.004  -7.153   0.002  -0.017   0.001   0.004
  0.001   0.005  -0.004   0.002  -7.153   0.001   0.005  -0.004
 -7.378   0.009  -0.010  -0.017   0.001  -7.594   0.009  -0.010
  0.009  -7.388  -0.004   0.001   0.005   0.009  -7.604  -0.004
 -0.010  -0.004  -7.399   0.004  -0.004  -0.010  -0.004  -7.615
 -0.017   0.001   0.004  -7.380   0.002  -0.017   0.001   0.004
  0.001   0.005  -0.004   0.002  -7.379   0.001   0.005  -0.004
 -0.005   0.010   0.003  -0.005  -0.002  -0.005   0.010   0.003
 -0.012   0.019   0.005  -0.010  -0.004  -0.012   0.019   0.005
  0.032  -0.002  -0.029   0.001  -0.040   0.032  -0.002  -0.029
  0.001   0.025  -0.010   0.025  -0.007   0.001   0.024  -0.010
  0.035   0.001  -0.024  -0.016   0.033   0.035   0.001  -0.024
  0.042  -0.005  -0.036   0.001  -0.049   0.042  -0.005  -0.036
  0.001   0.031  -0.014   0.033  -0.009   0.001   0.031  -0.014
  0.044   0.001  -0.030  -0.022   0.043   0.044   0.001  -0.030
 total augmentation occupancy for first ion, spin component:           1
  2.484  -0.124  -0.334   0.325  -0.163  -3.608   0.133   0.437  -0.359   0.156  -0.254   0.018  -0.032   0.018  -0.061  -0.004
 -0.124   2.307  -0.058   0.358  -0.277   0.138  -3.350   0.049  -0.334   0.297  -0.097  -0.003   0.004  -0.088  -0.021   0.001
 -0.334  -0.058   2.347  -0.200  -0.021   0.432   0.048  -3.439   0.225   0.046   0.102  -0.013  -0.035   0.029  -0.024   0.012
  0.325   0.358  -0.200   2.437  -0.126  -0.368  -0.341   0.217  -3.593   0.171   0.126   0.010   0.009  -0.083  -0.002  -0.001
 -0.163  -0.277  -0.021  -0.126   2.673   0.162   0.297   0.043   0.167  -3.721  -0.106  -0.001   0.016   0.001   0.030   0.004
 -3.608   0.138   0.432  -0.368   0.162   5.624  -0.092  -0.657   0.286  -0.137   0.402  -0.020   0.048  -0.012   0.036   0.012
  0.133  -3.350   0.048  -0.341   0.297  -0.092   5.367   0.024   0.293  -0.445   0.157   0.018  -0.001   0.076  -0.001   0.001
  0.437   0.049  -3.439   0.217   0.043  -0.657   0.024   5.389  -0.248  -0.088  -0.059   0.017   0.011  -0.043   0.016  -0.020
 -0.359  -0.334   0.225  -3.593   0.167   0.286   0.293  -0.248   5.720  -0.325  -0.141  -0.019  -0.010   0.070  -0.032   0.001
  0.156   0.297   0.046   0.171  -3.721  -0.137  -0.445  -0.088  -0.325   5.774   0.113  -0.004  -0.023   0.040   0.002  -0.015
 -0.254  -0.097   0.102   0.126  -0.106   0.402   0.157  -0.059  -0.141   0.113   2.131  -0.093  -0.081  -0.020  -0.026   0.014
  0.018  -0.003  -0.013   0.010  -0.001  -0.020   0.018   0.017  -0.019  -0.004  -0.093   0.006  -0.003  -0.001   0.000   0.000
 -0.032   0.004  -0.035   0.009   0.016   0.048  -0.001   0.011  -0.010  -0.023  -0.081  -0.003   0.292  -0.013  -0.014  -0.032
  0.018  -0.088   0.029  -0.083   0.001  -0.012   0.076  -0.043   0.070   0.040  -0.020  -0.001  -0.013   0.278   0.026   0.002
 -0.061  -0.021  -0.024  -0.002   0.030   0.036  -0.001   0.016  -0.032   0.002  -0.026   0.000  -0.014   0.026   0.301   0.001
 -0.004   0.001   0.012  -0.001   0.004   0.012   0.001  -0.020   0.001  -0.015   0.014   0.000  -0.032   0.002   0.001   0.004
 -0.001   0.008  -0.002   0.003   0.001   0.001  -0.002   0.002   0.004  -0.010  -0.001   0.000   0.002  -0.031  -0.004  -0.000
 -0.004   0.003   0.011   0.009  -0.016   0.017  -0.001  -0.018  -0.014   0.023   0.011  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.330E+02 0.982E+02 0.259E+02   -.346E+02 -.100E+03 -.257E+02   0.201E+01 0.247E+01 -.196E+00   -.522E-03 0.288E-03 0.515E-03
   0.111E+02 -.910E+02 0.559E+02   -.103E+02 0.907E+02 -.560E+02   0.114E+00 -.553E+00 -.682E+00   -.293E-03 -.113E-02 0.249E-03
   0.213E+02 -.109E+03 -.223E+02   -.210E+02 0.108E+03 0.222E+02   0.200E+00 0.118E+01 0.132E+00   -.171E-02 -.129E-02 -.504E-04
   -.444E+02 -.782E+02 -.338E+02   0.461E+02 0.770E+02 0.312E+02   -.235E+01 -.109E+01 0.273E-01   0.766E-03 0.680E-03 -.783E-03
   0.109E+02 -.592E+02 0.291E+02   -.106E+02 0.578E+02 -.272E+02   -.477E+00 0.105E+01 -.108E+01   -.421E-02 0.645E-03 0.565E-02
   0.202E+02 -.254E+02 -.414E+02   -.189E+02 0.242E+02 0.436E+02   -.524E+00 0.115E+01 -.709E+00   0.230E-02 0.197E-02 -.268E-02
   -.235E+02 0.148E+03 -.716E+02   0.224E+02 -.148E+03 0.706E+02   0.543E+00 -.229E+00 0.862E+00   0.200E-02 0.162E-02 0.202E-03
   0.226E+01 -.480E+02 0.218E+02   -.321E+01 0.459E+02 -.223E+02   -.354E-01 0.245E+01 0.887E+00   -.113E-04 0.379E-02 0.375E-02
   0.980E+01 0.791E+02 -.199E+02   -.102E+02 -.793E+02 0.201E+02   0.119E+01 -.182E+00 -.226E+01   -.431E-03 0.104E-02 0.277E-03
   0.204E+01 0.108E+02 0.335E+01   -.182E+01 -.104E+02 -.469E+01   0.563E-01 -.101E+01 0.319E+00   -.618E-03 -.136E-02 -.262E-03
   -.721E+01 -.746E+02 0.189E+02   0.753E+01 0.742E+02 -.162E+02   -.459E+00 0.883E+00 -.362E+00   0.878E-03 -.115E-02 -.229E-02
   -.259E+02 0.308E+01 -.311E+02   0.254E+02 -.150E+01 0.303E+02   0.383E+00 0.134E+01 0.675E+00   0.498E-03 -.187E-02 -.798E-03
   -.185E+02 0.608E+02 0.178E+02   0.182E+02 -.597E+02 -.179E+02   0.413E-01 -.149E+01 0.131E+01   0.749E-03 -.763E-03 0.182E-03
   0.257E+02 0.467E+02 0.168E+02   -.265E+02 -.468E+02 -.163E+02   0.492E-01 -.766E+00 0.778E+00   -.641E-03 0.278E-02 -.150E-02
   -.336E-01 -.392E+02 -.108E+02   0.107E+00 0.407E+02 0.113E+02   -.184E+00 -.399E+00 0.414E+00   -.602E-03 -.120E-02 0.220E-02
   -.167E+02 0.732E+02 0.416E+02   0.174E+02 -.729E+02 -.430E+02   -.628E+00 0.228E+00 -.336E+00   0.563E-03 0.102E-02 -.843E-03
 -----------------------------------------------------------------------------------------------
   0.822E-01 -.502E+01 0.213E+00   0.355E-14 -.142E-12 -.284E-13   -.779E-01 0.502E+01 -.216E+00   -.129E-02 0.506E-02 0.382E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.26036      4.33295      5.86768         0.407277      0.338743      0.055839
      5.27224      1.76061      5.62766         0.933244     -0.884541     -0.738580
      4.94922      1.29342      2.28184         0.523761      0.470978     -0.005164
      2.46168      0.52005      2.74293        -0.636876     -2.277370     -2.647926
      0.40698      0.11477      0.29658        -0.181132     -0.350344      0.799365
      0.16330      6.34532      3.48301         0.769872      0.000777      1.495708
      1.98178      4.67239      1.62451        -0.632482     -0.300459     -0.173415
      3.78013      0.03378      0.27094        -0.981764      0.303151      0.399647
      5.15431      4.54259      1.87924         0.783381     -0.362542     -2.075425
      6.43127      3.07035      3.63852         0.271193     -0.652314     -1.025236
      2.22260      1.39782      4.96405        -0.134962      0.406479      2.366746
      3.19982      2.91846      3.13066        -0.134287      2.913076     -0.155123
      3.69526      3.53259      6.21028        -0.252852     -0.365422      1.150717
      4.32413      5.61049      4.16648        -0.730665     -0.880316      1.339483
      1.17285      2.34839      0.92556        -0.110699      1.133602      0.944449
      2.01962      4.79406      4.93648         0.110015      0.514938     -1.730777
 -----------------------------------------------------------------------------------
    total drift:                                0.003025      0.008438      0.000310


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.64937099 eV

  energy  without entropy=     -176.65437454  energy(sigma->0) =     -176.65103884
 
 d Force =-0.5669677E-01[-0.647E-01,-0.487E-01]  d Energy =-0.5662377E-01-0.730E-04
 d Force = 0.5174731E-01[-0.107E-01, 0.114E+00]  d Ewald  = 0.5183662E-01-0.893E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0186

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.649371  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.098242 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.30: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.027 BETA=-1.032
     LOOP+:  cpu time    3.43: real time    3.45


----------------------------------------- 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    1.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.39

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.5887139E-01  (-0.1325812E-03)
 number of electron     111.9999905 magnetization 
 augmentation part       25.2512193 magnetization 

 Broyden mixing:
  rms(total) = 0.17144E-02    rms(broyden)= 0.17100E-02
  rms(prec ) = 0.18932E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.72660973
  -Hartree energ DENC   =      -986.61129477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12335867
  PAW double counting   =     15325.81595213   -14473.83283756
  entropy T*S    EENTRO =         0.00547945
  eigenvalues    EBANDS =      -260.44896176
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.59050045 eV

  energy without entropy =     -176.59597990  energy(sigma->0) =     -176.59232694


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2345077E-03  (-0.2664346E-03)
 number of electron     111.9999905 magnetization 
 augmentation part       25.2512186 magnetization 

 Broyden mixing:
  rms(total) = 0.13713E-02    rms(broyden)= 0.13689E-02
  rms(prec ) = 0.16115E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8375
  0.8375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.72660973
  -Hartree energ DENC   =      -986.61786000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12295938
  PAW double counting   =     15325.74862067   -14473.76495679
  entropy T*S    EENTRO =         0.00548647
  eigenvalues    EBANDS =      -260.44358666
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.59073496 eV

  energy without entropy =     -176.59622144  energy(sigma->0) =     -176.59256379


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.62

 eigenvalue-minimisations  :   805
 total energy-change (2. order) : 0.1242975E-05  (-0.7236436E-05)
 number of electron     111.9999905 magnetization 
 augmentation part       25.2512186 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.72660973
  -Hartree energ DENC   =      -986.61292557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12318479
  PAW double counting   =     15325.65551731   -14473.67194878
  entropy T*S    EENTRO =         0.00548565
  eigenvalues    EBANDS =      -260.44819828
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.59073372 eV

  energy without entropy =     -176.59621937  energy(sigma->0) =     -176.59256227


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




 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 -36.2535       2 -36.5687       3 -36.5584       4 -36.2140       5 -33.8708
       6 -33.8519       7 -33.8955       8 -34.1776       9 -34.7390      10 -35.1410
      11 -34.6525      12 -34.3577      13 -38.8132      14 -38.7419      15 -38.7644
      16 -38.9468
 
 
 
 E-fermi :   6.3465     XC(G=0): -12.6535     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7115      2.00000
      2     -24.5796      2.00000
      3     -24.5061      2.00000
      4     -24.4783      2.00000
      5     -24.4397      2.00000
      6     -24.3891      2.00000
      7     -24.3255      2.00000
      8     -24.2459      2.00000
      9     -24.1829      2.00000
     10     -24.1520      2.00000
     11     -24.0974      2.00000
     12     -23.8927      2.00000
     13      -1.3826      2.00000
     14       1.2345      2.00000
     15       1.3797      2.00000
     16       1.7033      2.00000
     17       1.7561      2.00000
     18       1.8498      2.00000
     19       1.9240      2.00000
     20       2.2030      2.00000
     21       2.2533      2.00000
     22       2.3435      2.00000
     23       2.4163      2.00000
     24       2.6247      2.00000
     25       2.6968      2.00000
     26       2.8844      2.00000
     27       2.9731      2.00000
     28       3.0955      2.00000
     29       3.1939      2.00000
     30       3.3177      2.00000
     31       3.3671      2.00000
     32       3.4827      2.00000
     33       3.6263      2.00000
     34       3.6943      2.00000
     35       3.7612      2.00000
     36       3.7917      2.00000
     37       3.9357      2.00000
     38       4.0768      2.00000
     39       4.1955      2.00000
     40       4.2926      2.00000
     41       4.3212      2.00000
     42       4.5290      2.00000
     43       4.7246      2.00000
     44       4.8392      2.00000
     45       4.9668      2.00000
     46       4.9943      2.00000
     47       5.1433      2.00000
     48       5.2446      2.00000
     49       5.3651      2.00000
     50       5.4587      2.00000
     51       5.5662      2.00000
     52       5.6428      2.00000
     53       5.7932      2.00000
     54       6.0003      2.00000
     55       6.2070      2.01483
     56       6.2907      1.98517
     57       6.8861     -0.00000
     58       6.9793     -0.00000
     59       7.1949     -0.00000
     60       7.3129     -0.00000
     61       7.4934     -0.00000
     62       7.5961     -0.00000
     63       7.7854     -0.00000
     64       7.8912     -0.00000
     65       7.9206     -0.00000
     66       7.9871     -0.00000
     67       8.0277     -0.00000
     68       8.1812     -0.00000
     69       8.2533      0.00000
     70       8.4389      0.00000
     71       8.4576      0.00000
     72       8.7096      0.00000
     73       8.9474      0.00000
     74       8.9730      0.00000
     75       9.1596      0.00000
     76       9.2906      0.00000
     77       9.3030      0.00000
     78       9.4744      0.00000
     79       9.6321      0.00000
     80       9.6942      0.00000
     81       9.7595      0.00000
     82       9.8205      0.00000
     83       9.8953      0.00000
     84       9.9418      0.00000
     85      10.0906      0.00000
     86      10.2547      0.00000
     87      10.3257      0.00000
     88      10.4861      0.00000
     89      10.5871      0.00000
     90      10.7356      0.00000
     91      10.9493      0.00000
     92      10.9560      0.00000
     93      11.1678      0.00000
     94      11.2164      0.00000
     95      11.2747      0.00000
     96      11.4552      0.00000
     97      11.5294      0.00000
     98      11.6804      0.00000
     99      11.8966      0.00000
    100      12.0205      0.00000
    101      12.1161      0.00000
    102      12.2978      0.00000
    103      12.6683      0.00000
    104      12.8546      0.00000
    105      13.2807      0.00000
    106      14.7964      0.00000
    107      15.1511      0.00000
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    487      69.8516      0.00000
    488      70.0012      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
 -7.149   0.009  -0.010  -0.018   0.001  -7.376   0.009  -0.010
  0.009  -7.159  -0.004   0.001   0.006   0.009  -7.385  -0.004
 -0.010  -0.004  -7.170   0.004  -0.004  -0.010  -0.004  -7.396
 -0.018   0.001   0.004  -7.151   0.002  -0.018   0.001   0.004
  0.001   0.006  -0.004   0.002  -7.151   0.001   0.005  -0.004
 -7.376   0.009  -0.010  -0.018   0.001  -7.592   0.009  -0.010
  0.009  -7.385  -0.004   0.001   0.005   0.009  -7.601  -0.004
 -0.010  -0.004  -7.396   0.004  -0.004  -0.010  -0.004  -7.613
 -0.018   0.001   0.004  -7.377   0.002  -0.018   0.001   0.004
  0.001   0.005  -0.004   0.002  -7.377   0.001   0.005  -0.004
 -0.005   0.010   0.002  -0.005  -0.002  -0.005   0.010   0.002
 -0.012   0.019   0.004  -0.010  -0.004  -0.012   0.020   0.004
  0.034  -0.004  -0.029   0.001  -0.040   0.034  -0.004  -0.030
  0.001   0.025  -0.012   0.027  -0.007   0.001   0.025  -0.012
  0.036   0.001  -0.025  -0.019   0.035   0.036   0.001  -0.025
  0.044  -0.007  -0.036   0.001  -0.050   0.045  -0.007  -0.037
  0.001   0.032  -0.017   0.035  -0.009   0.001   0.032  -0.017
  0.045   0.001  -0.032  -0.025   0.046   0.045   0.001  -0.032
 total augmentation occupancy for first ion, spin component:           1
  2.506  -0.122  -0.336   0.334  -0.170  -3.637   0.130   0.440  -0.368   0.162  -0.254   0.018  -0.034   0.017  -0.062  -0.005
 -0.122   2.319  -0.063   0.357  -0.281   0.135  -3.362   0.055  -0.331   0.300  -0.093  -0.003   0.007  -0.093  -0.021   0.002
 -0.336  -0.063   2.366  -0.205  -0.017   0.434   0.054  -3.463   0.231   0.042   0.102  -0.012  -0.035   0.029  -0.024   0.013
  0.334   0.357  -0.205   2.456  -0.121  -0.377  -0.338   0.223  -3.617   0.165   0.126   0.011   0.008  -0.084  -0.001  -0.001
 -0.170  -0.281  -0.017  -0.121   2.686   0.169   0.300   0.039   0.161  -3.741  -0.107  -0.001   0.018   0.001   0.031   0.004
 -3.637   0.135   0.434  -0.377   0.169   5.661  -0.090  -0.659   0.294  -0.144   0.399  -0.020   0.049  -0.009   0.037   0.013
  0.130  -3.362   0.054  -0.338   0.300  -0.090   5.383   0.018   0.291  -0.447   0.154   0.019  -0.003   0.079   0.001   0.001
  0.440   0.055  -3.463   0.223   0.039  -0.659   0.018   5.417  -0.253  -0.086  -0.058   0.016   0.012  -0.046   0.015  -0.020
 -0.368  -0.331   0.231  -3.617   0.161   0.294   0.291  -0.253   5.751  -0.319  -0.140  -0.019  -0.008   0.069  -0.034   0.001
  0.162   0.300   0.042   0.165  -3.741  -0.144  -0.447  -0.086  -0.319   5.799   0.114  -0.004  -0.027   0.040   0.003  -0.015
 -0.254  -0.093   0.102   0.126  -0.107   0.399   0.154  -0.058  -0.140   0.114   2.132  -0.093  -0.080  -0.021  -0.027   0.014
  0.018  -0.003  -0.012   0.011  -0.001  -0.020   0.019   0.016  -0.019  -0.004  -0.093   0.006  -0.003  -0.001   0.000   0.000
 -0.034   0.007  -0.035   0.008   0.018   0.049  -0.003   0.012  -0.008  -0.027  -0.080  -0.003   0.293  -0.013  -0.014  -0.033
  0.017  -0.093   0.029  -0.084   0.001  -0.009   0.079  -0.046   0.069   0.040  -0.021  -0.001  -0.013   0.279   0.026   0.002
 -0.062  -0.021  -0.024  -0.001   0.031   0.037   0.001   0.015  -0.034   0.003  -0.027   0.000  -0.014   0.026   0.302   0.001
 -0.005   0.002   0.013  -0.001   0.004   0.013   0.001  -0.020   0.001  -0.015   0.014   0.000  -0.033   0.002   0.001   0.004
 -0.001   0.008  -0.002   0.003   0.001   0.001  -0.002   0.001   0.005  -0.010  -0.001   0.000   0.002  -0.031  -0.004  -0.000
 -0.004   0.003   0.011   0.010  -0.017   0.018  -0.001  -0.019  -0.015   0.025   0.011  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.329E+02 0.990E+02 0.253E+02   -.346E+02 -.101E+03 -.249E+02   0.207E+01 0.247E+01 -.213E+00   -.143E-02 -.138E-02 0.157E-02
   0.114E+02 -.911E+02 0.549E+02   -.105E+02 0.907E+02 -.550E+02   0.848E-01 -.559E+00 -.642E+00   0.164E-02 0.234E-02 0.870E-03
   0.219E+02 -.110E+03 -.201E+02   -.217E+02 0.109E+03 0.198E+02   0.220E+00 0.121E+01 0.140E+00   0.160E-02 0.586E-03 -.453E-03
   -.428E+02 -.771E+02 -.336E+02   0.443E+02 0.758E+02 0.310E+02   -.236E+01 -.981E+00 -.686E-01   -.280E-03 0.156E-02 -.895E-03
   0.110E+02 -.599E+02 0.279E+02   -.108E+02 0.586E+02 -.259E+02   -.424E+00 0.102E+01 -.108E+01   -.450E-02 -.382E-03 0.394E-02
   0.167E+02 -.257E+02 -.408E+02   -.148E+02 0.245E+02 0.431E+02   -.777E+00 0.114E+01 -.719E+00   -.314E-02 -.441E-03 -.135E-02
   -.228E+02 0.148E+03 -.731E+02   0.216E+02 -.148E+03 0.721E+02   0.548E+00 -.212E+00 0.801E+00   -.469E-03 -.624E-02 -.197E-02
   0.141E+01 -.492E+02 0.213E+02   -.223E+01 0.471E+02 -.218E+02   -.103E+00 0.243E+01 0.855E+00   0.318E-02 0.685E-03 0.410E-02
   0.995E+01 0.797E+02 -.194E+02   -.104E+02 -.798E+02 0.196E+02   0.114E+01 -.177E+00 -.230E+01   0.869E-03 -.494E-03 -.520E-03
   0.176E+01 0.110E+02 0.373E+01   -.154E+01 -.107E+02 -.505E+01   0.111E+00 -.105E+01 0.320E+00   -.149E-02 0.157E-03 -.237E-03
   -.754E+01 -.746E+02 0.195E+02   0.784E+01 0.741E+02 -.168E+02   -.357E+00 0.820E+00 -.428E+00   -.488E-03 0.144E-02 -.583E-04
   -.255E+02 0.180E+01 -.308E+02   0.250E+02 -.813E-01 0.299E+02   0.458E+00 0.141E+01 0.723E+00   0.162E-02 0.752E-04 -.881E-03
   -.186E+02 0.616E+02 0.175E+02   0.182E+02 -.604E+02 -.177E+02   0.268E-01 -.152E+01 0.134E+01   0.194E-02 -.476E-03 0.897E-03
   0.271E+02 0.476E+02 0.168E+02   -.279E+02 -.478E+02 -.162E+02   -.561E-01 -.716E+00 0.735E+00   0.296E-02 -.274E-03 -.135E-02
   0.198E+00 -.392E+02 -.112E+02   -.985E-01 0.407E+02 0.118E+02   -.268E+00 -.424E+00 0.469E+00   -.236E-02 0.124E-02 0.363E-03
   -.168E+02 0.729E+02 0.426E+02   0.176E+02 -.726E+02 -.440E+02   -.641E+00 0.231E+00 -.370E+00   -.118E-02 -.211E-02 0.786E-03
 -----------------------------------------------------------------------------------------------
   0.330E+00 -.508E+01 0.438E+00   -.782E-13 0.114E-12 -.782E-13   -.325E+00 0.509E+01 -.445E+00   -.153E-02 -.370E-02 0.481E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.26405      4.33690      5.85781         0.345447      0.291436      0.133675
      5.26778      1.76222      5.62739         0.937813     -0.933398     -0.707374
      4.94842      1.29177      2.28977         0.439549      0.562371     -0.146588
      2.46925      0.52463      2.75010        -0.828289     -2.369234     -2.748077
      0.40464      0.11474      0.29278        -0.172808     -0.285999      0.877060
      0.15424      6.35108      3.47730         1.111132     -0.112443      1.587276
      1.98335      4.67767      1.62365        -0.622611     -0.369230     -0.156084
      3.77804      0.02796      0.26908        -0.918372      0.392661      0.428641
      5.15886      4.54075      1.87895         0.729179     -0.354638     -2.148999
      6.43285      3.07302      3.63624         0.329392     -0.716997     -0.992207
      2.21481      1.39917      4.97157        -0.063235      0.355704      2.266243
      3.19510      2.91171      3.13071        -0.077659      3.121338     -0.101806
      3.69738      3.53433      6.21370        -0.318935     -0.360113      1.144089
      4.32844      5.60426      4.16702        -0.891112     -0.860835      1.329975
      1.17621      2.34951      0.92039        -0.170879      1.127816      1.011890
      2.01895      4.79491      4.93630         0.174368      0.519118     -1.779091
 -----------------------------------------------------------------------------------
    total drift:                                0.002981      0.007557     -0.001377


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.59073372 eV

  energy  without entropy=     -176.59621937  energy(sigma->0) =     -176.59256227
 
 d Force =-0.5872245E-01[-0.666E-01,-0.508E-01]  d Energy =-0.5863727E-01-0.852E-04
 d Force =-0.1736831E+00[-0.234E+00,-0.114E+00]  d Ewald  =-0.1736033E+00-0.799E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0192

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.590734  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.039604 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.030 BETA=-1.035
     LOOP+:  cpu time    3.43: real time    3.45


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.37: 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    1.42: real time    1.42

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.5938000E-01  (-0.8828816E-04)
 number of electron     111.9999892 magnetization 
 augmentation part       25.2535042 magnetization 

 Broyden mixing:
  rms(total) = 0.15742E-02    rms(broyden)= 0.15699E-02
  rms(prec ) = 0.17246E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.33554225
  -Hartree energ DENC   =      -986.80315044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12805538
  PAW double counting   =     15330.67257011   -14478.70523039
  entropy T*S    EENTRO =         0.00613845
  eigenvalues    EBANDS =      -260.56921553
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.53135496 eV

  energy without entropy =     -176.53749341  energy(sigma->0) =     -176.53340111


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2849838E-03  (-0.3157686E-03)
 number of electron     111.9999892 magnetization 
 augmentation part       25.2535987 magnetization 

 Broyden mixing:
  rms(total) = 0.12587E-02    rms(broyden)= 0.12564E-02
  rms(prec ) = 0.14629E-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  =     -6490.33554225
  -Hartree energ DENC   =      -986.80020317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12808962
  PAW double counting   =     15330.69658139   -14478.72914819
  entropy T*S    EENTRO =         0.00614967
  eigenvalues    EBANDS =      -260.57251825
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.53163994 eV

  energy without entropy =     -176.53778961  energy(sigma->0) =     -176.53368983


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.62: real time    0.62

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.2194794E-05  (-0.7094752E-05)
 number of electron     111.9999892 magnetization 
 augmentation part       25.2535987 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.33554225
  -Hartree energ DENC   =      -986.80215329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12804255
  PAW double counting   =     15330.60559125   -14478.63794849
  entropy T*S    EENTRO =         0.00614822
  eigenvalues    EBANDS =      -260.57082110
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.53163775 eV

  energy without entropy =     -176.53778596  energy(sigma->0) =     -176.53368715


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




 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 -36.2460       2 -36.5699       3 -36.5541       4 -36.2144       5 -33.8679
       6 -33.8499       7 -33.9103       8 -34.1794       9 -34.7425      10 -35.1314
      11 -34.6487      12 -34.3641      13 -38.8107      14 -38.7357      15 -38.7630
      16 -38.9471
 
 
 
 E-fermi :   6.3406     XC(G=0): -12.6529     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7155      2.00000
      2     -24.5833      2.00000
      3     -24.5106      2.00000
      4     -24.4793      2.00000
      5     -24.4428      2.00000
      6     -24.3938      2.00000
      7     -24.3250      2.00000
      8     -24.2494      2.00000
      9     -24.1827      2.00000
     10     -24.1556      2.00000
     11     -24.0990      2.00000
     12     -23.8976      2.00000
     13      -1.3817      2.00000
     14       1.2338      2.00000
     15       1.3775      2.00000
     16       1.7063      2.00000
     17       1.7563      2.00000
     18       1.8488      2.00000
     19       1.9207      2.00000
     20       2.1978      2.00000
     21       2.2527      2.00000
     22       2.3421      2.00000
     23       2.4140      2.00000
     24       2.6254      2.00000
     25       2.6925      2.00000
     26       2.8831      2.00000
     27       2.9727      2.00000
     28       3.0948      2.00000
     29       3.1958      2.00000
     30       3.3190      2.00000
     31       3.3650      2.00000
     32       3.4850      2.00000
     33       3.6214      2.00000
     34       3.6887      2.00000
     35       3.7563      2.00000
     36       3.7955      2.00000
     37       3.9392      2.00000
     38       4.0671      2.00000
     39       4.1920      2.00000
     40       4.2910      2.00000
     41       4.3242      2.00000
     42       4.5267      2.00000
     43       4.7292      2.00000
     44       4.8444      2.00000
     45       4.9689      2.00000
     46       4.9841      2.00000
     47       5.1476      2.00000
     48       5.2517      2.00000
     49       5.3535      2.00000
     50       5.4562      2.00000
     51       5.5724      2.00000
     52       5.6444      2.00000
     53       5.7959      2.00000
     54       6.0012      2.00000
     55       6.2111      2.02322
     56       6.2859      1.97678
     57       6.8880     -0.00000
     58       6.9667     -0.00000
     59       7.1940     -0.00000
     60       7.3124     -0.00000
     61       7.5017     -0.00000
     62       7.5935     -0.00000
     63       7.7910     -0.00000
     64       7.8959     -0.00000
     65       7.9335     -0.00000
     66       7.9779     -0.00000
     67       8.0342     -0.00000
     68       8.1801     -0.00000
     69       8.2529      0.00000
     70       8.4361      0.00000
     71       8.4547      0.00000
     72       8.7074      0.00000
     73       8.9557      0.00000
     74       8.9862      0.00000
     75       9.1548      0.00000
     76       9.2863      0.00000
     77       9.2936      0.00000
     78       9.4811      0.00000
     79       9.6336      0.00000
     80       9.6901      0.00000
     81       9.7624      0.00000
     82       9.8196      0.00000
     83       9.8953      0.00000
     84       9.9519      0.00000
     85      10.0813      0.00000
     86      10.2504      0.00000
     87      10.3228      0.00000
     88      10.4881      0.00000
     89      10.5773      0.00000
     90      10.7268      0.00000
     91      10.9497      0.00000
     92      10.9687      0.00000
     93      11.1685      0.00000
     94      11.2116      0.00000
     95      11.2753      0.00000
     96      11.4715      0.00000
     97      11.5400      0.00000
     98      11.6753      0.00000
     99      11.8949      0.00000
    100      12.0305      0.00000
    101      12.1238      0.00000
    102      12.2976      0.00000
    103      12.6690      0.00000
    104      12.8549      0.00000
    105      13.2796      0.00000
    106      14.7938      0.00000
    107      15.1540      0.00000
    108      15.6702      0.00000
    109      16.1974      0.00000
    110      16.3490      0.00000
    111      16.5924      0.00000
    112      16.8923      0.00000
    113      17.2850      0.00000
    114      17.4985      0.00000
    115      17.6332      0.00000
    116      17.6908      0.00000
    117      18.1159      0.00000
    118      18.3212      0.00000
    119      18.9713      0.00000
    120      19.2364      0.00000
    121      19.3690      0.00000
    122      19.4295      0.00000
    123      19.6700      0.00000
    124      19.7467      0.00000
    125      19.8607      0.00000
    126      20.2811      0.00000
    127      20.3996      0.00000
    128      20.4636      0.00000
    129      20.5014      0.00000
    130      20.7381      0.00000
    131      20.7677      0.00000
    132      20.8464      0.00000
    133      21.1582      0.00000
    134      21.5742      0.00000
    135      21.7237      0.00000
    136      21.7965      0.00000
    137      22.1717      0.00000
    138      22.2557      0.00000
    139      22.4131      0.00000
    140      22.5191      0.00000
    141      22.6883      0.00000
    142      22.8341      0.00000
    143      22.9235      0.00000
    144      23.1971      0.00000
    145      23.4492      0.00000
    146      23.5208      0.00000
    147      23.6919      0.00000
    148      23.9383      0.00000
    149      24.1286      0.00000
    150      24.4497      0.00000
    151      24.7037      0.00000
    152      24.8614      0.00000
    153      24.9544      0.00000
    154      25.0929      0.00000
    155      25.5427      0.00000
    156      25.5630      0.00000
    157      25.6958      0.00000
    158      25.9339      0.00000
    159      26.1077      0.00000
    160      26.2279      0.00000
    161      26.5545      0.00000
    162      26.6879      0.00000
    163      26.9661      0.00000
    164      27.1317      0.00000
    165      27.2766      0.00000
    166      27.4756      0.00000
    167      27.7148      0.00000
    168      28.1212      0.00000
    169      28.2541      0.00000
    170      28.3818      0.00000
    171      28.4648      0.00000
    172      28.6150      0.00000
    173      28.8518      0.00000
    174      29.0895      0.00000
    175      29.3743      0.00000
    176      29.4156      0.00000
    177      29.5559      0.00000
    178      29.8105      0.00000
    179      30.0728      0.00000
    180      30.3479      0.00000
    181      30.4792      0.00000
    182      30.8191      0.00000
    183      30.9743      0.00000
    184      31.1946      0.00000
    185      31.3051      0.00000
    186      31.3287      0.00000
    187      31.4877      0.00000
    188      31.7836      0.00000
    189      31.8651      0.00000
    190      32.1663      0.00000
    191      32.4800      0.00000
    192      32.6226      0.00000
    193      32.6455      0.00000
    194      32.9269      0.00000
    195      32.9694      0.00000
    196      33.0346      0.00000
    197      33.2416      0.00000
    198      33.4233      0.00000
    199      33.6335      0.00000
    200      33.7709      0.00000
    201      33.9327      0.00000
    202      34.0611      0.00000
    203      34.1922      0.00000
    204      34.3888      0.00000
    205      34.4090      0.00000
    206      34.4978      0.00000
    207      34.6115      0.00000
    208      34.6999      0.00000
    209      34.7761      0.00000
    210      34.8285      0.00000
    211      35.0714      0.00000
    212      35.1453      0.00000
    213      35.1940      0.00000
    214      35.4385      0.00000
    215      35.6307      0.00000
    216      35.9186      0.00000
    217      35.9396      0.00000
    218      36.1152      0.00000
    219      36.2625      0.00000
    220      36.4856      0.00000
    221      36.6720      0.00000
    222      36.7719      0.00000
    223      36.9948      0.00000
    224      37.1370      0.00000
    225      37.2580      0.00000
    226      37.3213      0.00000
    227      37.4390      0.00000
    228      37.6313      0.00000
    229      37.7360      0.00000
    230      37.7758      0.00000
    231      37.9315      0.00000
    232      38.2016      0.00000
    233      38.2788      0.00000
    234      38.3998      0.00000
    235      38.5890      0.00000
    236      38.6885      0.00000
    237      38.7760      0.00000
    238      38.9399      0.00000
    239      39.1469      0.00000
    240      39.2215      0.00000
    241      39.3452      0.00000
    242      39.4943      0.00000
    243      39.5858      0.00000
    244      39.7653      0.00000
    245      40.0395      0.00000
    246      40.0871      0.00000
    247      40.3195      0.00000
    248      40.5499      0.00000
    249      40.5892      0.00000
    250      40.7230      0.00000
    251      40.8204      0.00000
    252      40.9177      0.00000
    253      41.0624      0.00000
    254      41.1564      0.00000
    255      41.3383      0.00000
    256      41.4517      0.00000
    257      41.4930      0.00000
    258      41.5294      0.00000
    259      41.5385      0.00000
    260      41.6107      0.00000
    261      41.6416      0.00000
    262      41.6595      0.00000
    263      41.6686      0.00000
    264      41.7251      0.00000
    265      41.7460      0.00000
    266      41.7632      0.00000
    267      41.7991      0.00000
    268      41.8127      0.00000
    269      41.8156      0.00000
    270      41.8661      0.00000
    271      41.9079      0.00000
    272      41.9086      0.00000
    273      41.9498      0.00000
    274      41.9723      0.00000
    275      41.9971      0.00000
    276      42.0370      0.00000
    277      42.0740      0.00000
    278      42.0938      0.00000
    279      42.1108      0.00000
    280      42.1905      0.00000
    281      42.2531      0.00000
    282      42.2875      0.00000
    283      42.3059      0.00000
    284      42.3623      0.00000
    285      42.3821      0.00000
    286      42.4642      0.00000
    287      42.5374      0.00000
    288      42.6117      0.00000
    289      42.6222      0.00000
    290      42.7434      0.00000
    291      42.9166      0.00000
    292      42.9824      0.00000
    293      43.0447      0.00000
    294      43.1454      0.00000
    295      43.3354      0.00000
    296      43.5935      0.00000
    297      43.7779      0.00000
    298      43.9546      0.00000
    299      44.1376      0.00000
    300      44.2741      0.00000
    301      44.3441      0.00000
    302      44.5693      0.00000
    303      44.6797      0.00000
    304      44.8258      0.00000
    305      44.8858      0.00000
    306      45.1154      0.00000
    307      45.2247      0.00000
    308      45.3955      0.00000
    309      45.6122      0.00000
    310      45.9116      0.00000
    311      45.9675      0.00000
    312      46.0297      0.00000
    313      46.2035      0.00000
    314      46.3851      0.00000
    315      46.5338      0.00000
    316      46.7459      0.00000
    317      46.8569      0.00000
    318      46.9394      0.00000
    319      47.0273      0.00000
    320      47.2335      0.00000
    321      47.3159      0.00000
    322      47.3942      0.00000
    323      47.4226      0.00000
    324      47.5309      0.00000
    325      47.5827      0.00000
    326      47.6036      0.00000
    327      47.6773      0.00000
    328      47.7397      0.00000
    329      47.8448      0.00000
    330      47.8533      0.00000
    331      47.8824      0.00000
    332      47.9260      0.00000
    333      47.9896      0.00000
    334      48.0362      0.00000
    335      48.1023      0.00000
    336      48.3055      0.00000
    337      48.4030      0.00000
    338      48.4706      0.00000
    339      48.5072      0.00000
    340      48.7926      0.00000
    341      48.9115      0.00000
    342      49.1404      0.00000
    343      49.2520      0.00000
    344      49.4647      0.00000
    345      49.5060      0.00000
    346      49.6777      0.00000
    347      49.8623      0.00000
    348      50.0325      0.00000
    349      50.1263      0.00000
    350      50.3596      0.00000
    351      50.4930      0.00000
    352      50.5188      0.00000
    353      50.7815      0.00000
    354      51.0680      0.00000
    355      51.0975      0.00000
    356      51.3540      0.00000
    357      51.4885      0.00000
    358      51.6757      0.00000
    359      51.7783      0.00000
    360      51.8962      0.00000
    361      52.0038      0.00000
    362      52.0967      0.00000
    363      52.2287      0.00000
    364      52.5330      0.00000
    365      52.6326      0.00000
    366      52.7841      0.00000
    367      52.9249      0.00000
    368      53.0528      0.00000
    369      53.1459      0.00000
    370      53.2792      0.00000
    371      53.4043      0.00000
    372      53.5744      0.00000
    373      53.6641      0.00000
    374      53.7649      0.00000
    375      53.8442      0.00000
    376      53.9371      0.00000
    377      54.1058      0.00000
    378      54.2394      0.00000
    379      54.3926      0.00000
    380      54.5587      0.00000
    381      54.7212      0.00000
    382      54.8630      0.00000
    383      54.9791      0.00000
    384      55.0873      0.00000
    385      55.2439      0.00000
    386      55.4079      0.00000
    387      55.5455      0.00000
    388      55.7043      0.00000
    389      55.8491      0.00000
    390      56.0058      0.00000
    391      56.1691      0.00000
    392      56.1958      0.00000
    393      56.5047      0.00000
    394      56.5984      0.00000
    395      56.6436      0.00000
    396      56.7037      0.00000
    397      57.0069      0.00000
    398      57.0924      0.00000
    399      57.2576      0.00000
    400      57.3819      0.00000
    401      57.5513      0.00000
    402      57.7390      0.00000
    403      57.9113      0.00000
    404      57.9316      0.00000
    405      57.9902      0.00000
    406      58.1517      0.00000
    407      58.3029      0.00000
    408      58.4906      0.00000
    409      58.6083      0.00000
    410      58.6497      0.00000
    411      58.6786      0.00000
    412      58.9028      0.00000
    413      58.9746      0.00000
    414      59.1629      0.00000
    415      59.2216      0.00000
    416      59.3617      0.00000
    417      59.5598      0.00000
    418      59.6556      0.00000
    419      59.7501      0.00000
    420      59.8947      0.00000
    421      60.1070      0.00000
    422      60.1415      0.00000
    423      60.2646      0.00000
    424      60.4110      0.00000
    425      60.5635      0.00000
    426      60.7040      0.00000
    427      60.8156      0.00000
    428      60.9477      0.00000
    429      61.0661      0.00000
    430      61.4365      0.00000
    431      61.5133      0.00000
    432      61.6528      0.00000
    433      61.6951      0.00000
    434      61.8396      0.00000
    435      61.9427      0.00000
    436      62.0335      0.00000
    437      62.1842      0.00000
    438      62.2868      0.00000
    439      62.5252      0.00000
    440      62.6440      0.00000
    441      62.7633      0.00000
    442      63.0293      0.00000
    443      63.1926      0.00000
    444      63.3276      0.00000
    445      63.4758      0.00000
    446      63.5919      0.00000
    447      63.7053      0.00000
    448      63.7842      0.00000
    449      63.8545      0.00000
    450      64.0150      0.00000
    451      64.0679      0.00000
    452      64.2671      0.00000
    453      64.3532      0.00000
    454      64.4259      0.00000
    455      64.6281      0.00000
    456      64.7014      0.00000
    457      64.7921      0.00000
    458      64.8943      0.00000
    459      64.9913      0.00000
    460      65.1530      0.00000
    461      65.2821      0.00000
    462      65.5169      0.00000
    463      65.5549      0.00000
    464      65.8361      0.00000
    465      65.9293      0.00000
    466      66.0776      0.00000
    467      66.1919      0.00000
    468      66.2642      0.00000
    469      66.3676      0.00000
    470      66.3900      0.00000
    471      66.5917      0.00000
    472      66.8010      0.00000
    473      66.9047      0.00000
    474      67.1360      0.00000
    475      67.4847      0.00000
    476      67.5727      0.00000
    477      67.7810      0.00000
    478      68.1325      0.00000
    479      68.2584      0.00000
    480      68.4139      0.00000
    481      68.6228      0.00000
    482      68.8600      0.00000
    483      69.0098      0.00000
    484      69.2894      0.00000
    485      69.4806      0.00000
    486      69.6616      0.00000
    487      69.7909      0.00000
    488      70.0513      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.148   0.009  -0.010  -0.018   0.001  -7.374   0.009  -0.010
  0.009  -7.156  -0.004   0.002   0.006   0.009  -7.383  -0.004
 -0.010  -0.004  -7.167   0.004  -0.004  -0.010  -0.004  -7.394
 -0.018   0.002   0.004  -7.148   0.003  -0.018   0.001   0.004
  0.001   0.006  -0.004   0.003  -7.149   0.001   0.006  -0.004
 -7.374   0.009  -0.010  -0.018   0.001  -7.590   0.009  -0.010
  0.009  -7.383  -0.004   0.001   0.006   0.009  -7.599  -0.004
 -0.010  -0.004  -7.394   0.004  -0.004  -0.010  -0.004  -7.610
 -0.018   0.001   0.004  -7.375   0.002  -0.018   0.001   0.004
  0.001   0.006  -0.004   0.002  -7.376   0.001   0.006  -0.004
 -0.005   0.010   0.002  -0.006  -0.002  -0.005   0.010   0.002
 -0.012   0.020   0.004  -0.011  -0.004  -0.012   0.020   0.003
  0.036  -0.006  -0.030   0.001  -0.041   0.036  -0.005  -0.030
  0.001   0.026  -0.014   0.028  -0.008   0.001   0.026  -0.014
  0.037   0.001  -0.026  -0.021   0.038   0.037   0.001  -0.026
  0.047  -0.009  -0.037   0.001  -0.051   0.047  -0.009  -0.038
  0.001   0.033  -0.020   0.038  -0.009   0.002   0.033  -0.020
  0.046   0.001  -0.033  -0.027   0.049   0.047   0.002  -0.033
 total augmentation occupancy for first ion, spin component:           1
  2.528  -0.119  -0.337   0.343  -0.177  -3.667   0.128   0.441  -0.378   0.169  -0.254   0.017  -0.035   0.017  -0.063  -0.005
 -0.119   2.333  -0.068   0.355  -0.284   0.132  -3.377   0.060  -0.328   0.303  -0.089  -0.004   0.009  -0.098  -0.021   0.002
 -0.337  -0.068   2.387  -0.210  -0.013   0.436   0.059  -3.488   0.237   0.038   0.101  -0.012  -0.035   0.030  -0.023   0.013
  0.343   0.355  -0.210   2.475  -0.115  -0.386  -0.336   0.228  -3.643   0.160   0.125   0.011   0.007  -0.085   0.000  -0.001
 -0.177  -0.284  -0.013  -0.115   2.700   0.176   0.302   0.034   0.155  -3.763  -0.108  -0.002   0.020   0.002   0.032   0.004
 -3.667   0.132   0.436  -0.386   0.176   5.698  -0.089  -0.660   0.303  -0.151   0.397  -0.020   0.050  -0.006   0.038   0.014
  0.128  -3.377   0.059  -0.336   0.302  -0.089   5.402   0.013   0.290  -0.450   0.151   0.019  -0.006   0.083   0.004   0.000
  0.441   0.060  -3.488   0.228   0.034  -0.660   0.013   5.447  -0.257  -0.084  -0.057   0.015   0.012  -0.048   0.014  -0.021
 -0.378  -0.328   0.237  -3.643   0.155   0.303   0.290  -0.257   5.783  -0.313  -0.138  -0.020  -0.006   0.069  -0.037   0.001
  0.169   0.303   0.038   0.160  -3.763  -0.151  -0.450  -0.084  -0.313   5.826   0.115  -0.004  -0.030   0.040   0.003  -0.015
 -0.254  -0.089   0.101   0.125  -0.108   0.397   0.151  -0.057  -0.138   0.115   2.133  -0.093  -0.079  -0.022  -0.027   0.014
  0.017  -0.004  -0.012   0.011  -0.002  -0.020   0.019   0.015  -0.020  -0.004  -0.093   0.006  -0.003  -0.001   0.001   0.000
 -0.035   0.009  -0.035   0.007   0.020   0.050  -0.006   0.012  -0.006  -0.030  -0.079  -0.003   0.293  -0.014  -0.013  -0.033
  0.017  -0.098   0.030  -0.085   0.002  -0.006   0.083  -0.048   0.069   0.040  -0.022  -0.001  -0.014   0.279   0.027   0.002
 -0.063  -0.021  -0.023   0.000   0.032   0.038   0.004   0.014  -0.037   0.003  -0.027   0.001  -0.013   0.027   0.303   0.001
 -0.005   0.002   0.013  -0.001   0.004   0.014   0.000  -0.021   0.001  -0.015   0.014   0.000  -0.033   0.002   0.001   0.004
 -0.001   0.009  -0.001   0.002   0.001   0.000  -0.003   0.000   0.006  -0.011  -0.002   0.000   0.003  -0.031  -0.004  -0.000
 -0.005   0.003   0.012   0.010  -0.018   0.019  -0.001  -0.019  -0.016   0.027   0.012  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.329E+02 0.999E+02 0.246E+02   -.347E+02 -.102E+03 -.242E+02   0.212E+01 0.247E+01 -.228E+00   -.144E-03 0.779E-03 0.796E-03
   0.117E+02 -.911E+02 0.539E+02   -.108E+02 0.907E+02 -.540E+02   0.531E-01 -.560E+00 -.597E+00   -.622E-04 -.267E-02 0.392E-03
   0.227E+02 -.111E+03 -.179E+02   -.226E+02 0.110E+03 0.175E+02   0.241E+00 0.124E+01 0.147E+00   -.539E-03 -.173E-02 -.710E-03
   -.412E+02 -.762E+02 -.336E+02   0.426E+02 0.747E+02 0.309E+02   -.236E+01 -.868E+00 -.169E+00   0.102E-02 0.148E-03 -.839E-03
   0.113E+02 -.606E+02 0.266E+02   -.111E+02 0.594E+02 -.246E+02   -.373E+00 0.971E+00 -.109E+01   -.162E-02 0.237E-02 0.355E-02
   0.132E+02 -.261E+02 -.402E+02   -.108E+02 0.247E+02 0.426E+02   -.102E+01 0.114E+01 -.742E+00   0.607E-03 0.373E-02 -.236E-02
   -.221E+02 0.148E+03 -.746E+02   0.209E+02 -.148E+03 0.737E+02   0.557E+00 -.197E+00 0.744E+00   -.139E-03 0.469E-02 0.451E-02
   0.391E+00 -.504E+02 0.209E+02   -.107E+01 0.485E+02 -.213E+02   -.166E+00 0.241E+01 0.823E+00   0.176E-02 0.456E-02 0.549E-02
   0.101E+02 0.802E+02 -.190E+02   -.105E+02 -.803E+02 0.191E+02   0.109E+01 -.167E+00 -.233E+01   -.285E-03 0.149E-02 0.906E-03
   0.152E+01 0.113E+02 0.408E+01   -.129E+01 -.110E+02 -.536E+01   0.168E+00 -.108E+01 0.327E+00   -.102E-02 -.140E-02 -.111E-02
   -.795E+01 -.745E+02 0.202E+02   0.822E+01 0.740E+02 -.176E+02   -.253E+00 0.755E+00 -.495E+00   0.729E-03 -.139E-02 -.160E-02
   -.252E+02 0.660E+00 -.305E+02   0.246E+02 0.119E+01 0.296E+02   0.533E+00 0.146E+01 0.766E+00   0.127E-02 -.195E-02 -.790E-03
   -.188E+02 0.623E+02 0.172E+02   0.184E+02 -.611E+02 -.174E+02   0.124E-01 -.155E+01 0.135E+01   0.272E-03 -.737E-03 0.526E-03
   0.284E+02 0.485E+02 0.169E+02   -.293E+02 -.487E+02 -.162E+02   -.164E+00 -.661E+00 0.689E+00   -.131E-03 0.269E-02 -.253E-02
   0.470E+00 -.391E+02 -.117E+02   -.348E+00 0.406E+02 0.123E+02   -.356E+00 -.445E+00 0.528E+00   -.692E-03 -.272E-02 0.189E-02
   -.170E+02 0.727E+02 0.436E+02   0.179E+02 -.724E+02 -.450E+02   -.653E+00 0.233E+00 -.401E+00   0.386E-03 0.156E-02 -.152E-02
 -----------------------------------------------------------------------------------------------
   0.568E+00 -.515E+01 0.674E+00   -.284E-13 0.711E-13 -.142E-13   -.562E+00 0.515E+01 -.685E+00   0.141E-02 0.943E-02 0.662E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.26795      4.34104      5.84781         0.276012      0.234461      0.214081
      5.26361      1.76347      5.62683         0.936905     -0.970583     -0.669370
      4.94779      1.29030      2.29779         0.350320      0.656984     -0.289348
      2.47664      0.52836      2.75629        -1.011752     -2.434796     -2.822706
      0.40219      0.11459      0.28928        -0.161999     -0.219553      0.948585
      0.14546      6.35689      3.47216         1.447476     -0.231967      1.670360
      1.98468      4.68289      1.62269        -0.613403     -0.440724     -0.136490
      3.77553      0.02220      0.26735        -0.844314      0.484869      0.456187
      5.16365      4.53880      1.87821         0.671490     -0.340205     -2.214523
      6.43453      3.07558      3.63370         0.392236     -0.780907     -0.954485
      2.20686      1.40061      4.97972         0.015321      0.303623      2.141298
      3.19027      2.90550      3.13073        -0.023713      3.303733     -0.047216
      3.69947      3.53603      6.21742        -0.384573     -0.359076      1.126016
      4.33264      5.59773      4.16785        -1.051619     -0.837163      1.310980
      1.17960      2.35089      0.91534        -0.234874      1.117927      1.082359
      2.01831      4.79589      4.93574         0.243908      0.521706     -1.819661
 -----------------------------------------------------------------------------------
    total drift:                                0.007420      0.008329     -0.003933


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.53163775 eV

  energy  without entropy=     -176.53778596  energy(sigma->0) =     -176.53368715
 
 d Force =-0.5918848E-01[-0.669E-01,-0.515E-01]  d Energy =-0.5909597E-01-0.925E-04
 d Force =-0.3911274E+00[-0.448E+00,-0.334E+00]  d Ewald  =-0.3910675E+00-0.600E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0194

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.531638  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.980508 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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.030 BETA=-1.036
     LOOP+:  cpu time    3.46: real time    3.48


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.31: real time    1.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.36

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.5817023E-01  (-0.9938603E-04)
 number of electron     111.9999888 magnetization 
 augmentation part       25.2556095 magnetization 

 Broyden mixing:
  rms(total) = 0.18316E-02    rms(broyden)= 0.18276E-02
  rms(prec ) = 0.20432E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6489.74010095
  -Hartree energ DENC   =      -987.21082078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13005810
  PAW double counting   =     15337.00533600   -14485.05178698
  entropy T*S    EENTRO =         0.00699952
  eigenvalues    EBANDS =      -260.68416888
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.47346971 eV

  energy without entropy =     -176.48046923  energy(sigma->0) =     -176.47580288


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




----------------------------------------- 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    0.39: 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) :-0.2934155E-03  (-0.3232207E-03)
 number of electron     111.9999888 magnetization 
 augmentation part       25.2558621 magnetization 

 Broyden mixing:
  rms(total) = 0.14097E-02    rms(broyden)= 0.14076E-02
  rms(prec ) = 0.17671E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8352
  0.8352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6489.74010095
  -Hartree energ DENC   =      -987.20528365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13006150
  PAW double counting   =     15336.79555136   -14484.84164297
  entropy T*S    EENTRO =         0.00701544
  eigenvalues    EBANDS =      -260.69037133
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.47376313 eV

  energy without entropy =     -176.48077857  energy(sigma->0) =     -176.47610161


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: 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  :   784
 total energy-change (2. order) : 0.4702011E-05  (-0.7194585E-05)
 number of electron     111.9999888 magnetization 
 augmentation part       25.2558621 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6489.74010095
  -Hartree energ DENC   =      -987.20835463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12999294
  PAW double counting   =     15336.63113955   -14484.67710397
  entropy T*S    EENTRO =         0.00701360
  eigenvalues    EBANDS =      -260.68748954
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.47375842 eV

  energy without entropy =     -176.48077202  energy(sigma->0) =     -176.47609629


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




 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 -36.2384       2 -36.5716       3 -36.5497       4 -36.2164       5 -33.8648
       6 -33.8486       7 -33.9237       8 -34.1809       9 -34.7465      10 -35.1210
      11 -34.6450      12 -34.3708      13 -38.8086      14 -38.7301      15 -38.7608
      16 -38.9475
 
 
 
 E-fermi :   6.3337     XC(G=0): -12.6524     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7197      2.00000
      2     -24.5867      2.00000
      3     -24.5151      2.00000
      4     -24.4806      2.00000
      5     -24.4467      2.00000
      6     -24.3976      2.00000
      7     -24.3245      2.00000
      8     -24.2529      2.00000
      9     -24.1826      2.00000
     10     -24.1585      2.00000
     11     -24.1005      2.00000
     12     -23.9018      2.00000
     13      -1.3809      2.00000
     14       1.2332      2.00000
     15       1.3757      2.00000
     16       1.7090      2.00000
     17       1.7564      2.00000
     18       1.8475      2.00000
     19       1.9169      2.00000
     20       2.1932      2.00000
     21       2.2519      2.00000
     22       2.3409      2.00000
     23       2.4122      2.00000
     24       2.6261      2.00000
     25       2.6882      2.00000
     26       2.8820      2.00000
     27       2.9719      2.00000
     28       3.0924      2.00000
     29       3.1968      2.00000
     30       3.3218      2.00000
     31       3.3632      2.00000
     32       3.4865      2.00000
     33       3.6175      2.00000
     34       3.6839      2.00000
     35       3.7493      2.00000
     36       3.8021      2.00000
     37       3.9418      2.00000
     38       4.0573      2.00000
     39       4.1906      2.00000
     40       4.2886      2.00000
     41       4.3288      2.00000
     42       4.5236      2.00000
     43       4.7330      2.00000
     44       4.8481      2.00000
     45       4.9687      2.00000
     46       4.9781      2.00000
     47       5.1513      2.00000
     48       5.2600      2.00000
     49       5.3421      2.00000
     50       5.4537      2.00000
     51       5.5783      2.00000
     52       5.6458      2.00000
     53       5.7996      2.00000
     54       6.0014      2.00000
     55       6.2154      2.03562
     56       6.2806      1.96438
     57       6.8883     -0.00000
     58       6.9582     -0.00000
     59       7.1917     -0.00000
     60       7.3127     -0.00000
     61       7.5088     -0.00000
     62       7.5911     -0.00000
     63       7.7950     -0.00000
     64       7.8991     -0.00000
     65       7.9456     -0.00000
     66       7.9710     -0.00000
     67       8.0414     -0.00000
     68       8.1775     -0.00000
     69       8.2536      0.00000
     70       8.4325      0.00000
     71       8.4545      0.00000
     72       8.7037      0.00000
     73       8.9602      0.00000
     74       9.0023      0.00000
     75       9.1497      0.00000
     76       9.2771      0.00000
     77       9.2886      0.00000
     78       9.4863      0.00000
     79       9.6334      0.00000
     80       9.6869      0.00000
     81       9.7662      0.00000
     82       9.8194      0.00000
     83       9.8948      0.00000
     84       9.9620      0.00000
     85      10.0736      0.00000
     86      10.2484      0.00000
     87      10.3190      0.00000
     88      10.4912      0.00000
     89      10.5678      0.00000
     90      10.7192      0.00000
     91      10.9437      0.00000
     92      10.9851      0.00000
     93      11.1674      0.00000
     94      11.2073      0.00000
     95      11.2759      0.00000
     96      11.4870      0.00000
     97      11.5499      0.00000
     98      11.6695      0.00000
     99      11.8931      0.00000
    100      12.0390      0.00000
    101      12.1325      0.00000
    102      12.2988      0.00000
    103      12.6690      0.00000
    104      12.8537      0.00000
    105      13.2781      0.00000
    106      14.7899      0.00000
    107      15.1570      0.00000
    108      15.6713      0.00000
    109      16.1865      0.00000
    110      16.3528      0.00000
    111      16.5848      0.00000
    112      16.8910      0.00000
    113      17.2886      0.00000
    114      17.4841      0.00000
    115      17.6331      0.00000
    116      17.6924      0.00000
    117      18.1115      0.00000
    118      18.3283      0.00000
    119      18.9675      0.00000
    120      19.2356      0.00000
    121      19.3666      0.00000
    122      19.4428      0.00000
    123      19.6636      0.00000
    124      19.7659      0.00000
    125      19.8720      0.00000
    126      20.2756      0.00000
    127      20.3994      0.00000
    128      20.4618      0.00000
    129      20.5066      0.00000
    130      20.7318      0.00000
    131      20.7517      0.00000
    132      20.8464      0.00000
    133      21.1767      0.00000
    134      21.5729      0.00000
    135      21.7281      0.00000
    136      21.7918      0.00000
    137      22.1749      0.00000
    138      22.2568      0.00000
    139      22.4082      0.00000
    140      22.5257      0.00000
    141      22.7120      0.00000
    142      22.8248      0.00000
    143      22.9171      0.00000
    144      23.1839      0.00000
    145      23.4482      0.00000
    146      23.5114      0.00000
    147      23.6880      0.00000
    148      23.9479      0.00000
    149      24.1284      0.00000
    150      24.4662      0.00000
    151      24.7147      0.00000
    152      24.8769      0.00000
    153      24.9527      0.00000
    154      25.0747      0.00000
    155      25.5385      0.00000
    156      25.5564      0.00000
    157      25.6908      0.00000
    158      25.9384      0.00000
    159      26.1191      0.00000
    160      26.2172      0.00000
    161      26.5655      0.00000
    162      26.6906      0.00000
    163      26.9624      0.00000
    164      27.1253      0.00000
    165      27.2765      0.00000
    166      27.4825      0.00000
    167      27.7081      0.00000
    168      28.1239      0.00000
    169      28.2378      0.00000
    170      28.3745      0.00000
    171      28.4625      0.00000
    172      28.6385      0.00000
    173      28.8807      0.00000
    174      29.0730      0.00000
    175      29.3777      0.00000
    176      29.4131      0.00000
    177      29.5536      0.00000
    178      29.8303      0.00000
    179      30.0817      0.00000
    180      30.3430      0.00000
    181      30.4847      0.00000
    182      30.8094      0.00000
    183      30.9723      0.00000
    184      31.2012      0.00000
    185      31.3075      0.00000
    186      31.3406      0.00000
    187      31.4983      0.00000
    188      31.8081      0.00000
    189      31.8667      0.00000
    190      32.1679      0.00000
    191      32.4781      0.00000
    192      32.6199      0.00000
    193      32.6450      0.00000
    194      32.9281      0.00000
    195      32.9685      0.00000
    196      33.0500      0.00000
    197      33.2473      0.00000
    198      33.4184      0.00000
    199      33.6226      0.00000
    200      33.7792      0.00000
    201      33.9577      0.00000
    202      34.0353      0.00000
    203      34.1675      0.00000
    204      34.3957      0.00000
    205      34.4148      0.00000
    206      34.4967      0.00000
    207      34.6170      0.00000
    208      34.7043      0.00000
    209      34.7806      0.00000
    210      34.8341      0.00000
    211      35.0757      0.00000
    212      35.1442      0.00000
    213      35.1937      0.00000
    214      35.4578      0.00000
    215      35.6190      0.00000
    216      35.9138      0.00000
    217      35.9413      0.00000
    218      36.1343      0.00000
    219      36.2530      0.00000
    220      36.4790      0.00000
    221      36.6724      0.00000
    222      36.7622      0.00000
    223      36.9843      0.00000
    224      37.1271      0.00000
    225      37.2475      0.00000
    226      37.3114      0.00000
    227      37.4412      0.00000
    228      37.6392      0.00000
    229      37.7332      0.00000
    230      37.7709      0.00000
    231      37.9271      0.00000
    232      38.2204      0.00000
    233      38.2696      0.00000
    234      38.4090      0.00000
    235      38.5917      0.00000
    236      38.6999      0.00000
    237      38.7699      0.00000
    238      38.9335      0.00000
    239      39.1317      0.00000
    240      39.2233      0.00000
    241      39.3531      0.00000
    242      39.5022      0.00000
    243      39.6040      0.00000
    244      39.7868      0.00000
    245      40.0524      0.00000
    246      40.0966      0.00000
    247      40.3137      0.00000
    248      40.5357      0.00000
    249      40.5955      0.00000
    250      40.7157      0.00000
    251      40.8248      0.00000
    252      40.9391      0.00000
    253      41.0652      0.00000
    254      41.1488      0.00000
    255      41.3412      0.00000
    256      41.4474      0.00000
    257      41.4927      0.00000
    258      41.5238      0.00000
    259      41.5374      0.00000
    260      41.6120      0.00000
    261      41.6438      0.00000
    262      41.6632      0.00000
    263      41.6695      0.00000
    264      41.7277      0.00000
    265      41.7514      0.00000
    266      41.7663      0.00000
    267      41.8014      0.00000
    268      41.8135      0.00000
    269      41.8165      0.00000
    270      41.8673      0.00000
    271      41.9081      0.00000
    272      41.9121      0.00000
    273      41.9519      0.00000
    274      41.9752      0.00000
    275      42.0028      0.00000
    276      42.0406      0.00000
    277      42.0693      0.00000
    278      42.0944      0.00000
    279      42.1059      0.00000
    280      42.1890      0.00000
    281      42.2465      0.00000
    282      42.2892      0.00000
    283      42.3029      0.00000
    284      42.3622      0.00000
    285      42.3763      0.00000
    286      42.4542      0.00000
    287      42.5306      0.00000
    288      42.6029      0.00000
    289      42.6202      0.00000
    290      42.7374      0.00000
    291      42.9027      0.00000
    292      42.9855      0.00000
    293      43.0520      0.00000
    294      43.1476      0.00000
    295      43.3206      0.00000
    296      43.6095      0.00000
    297      43.7563      0.00000
    298      43.9379      0.00000
    299      44.1238      0.00000
    300      44.2723      0.00000
    301      44.3335      0.00000
    302      44.5700      0.00000
    303      44.6736      0.00000
    304      44.8258      0.00000
    305      44.8783      0.00000
    306      45.0920      0.00000
    307      45.2211      0.00000
    308      45.4084      0.00000
    309      45.6083      0.00000
    310      45.9028      0.00000
    311      45.9756      0.00000
    312      46.0479      0.00000
    313      46.2070      0.00000
    314      46.3853      0.00000
    315      46.5398      0.00000
    316      46.7463      0.00000
    317      46.8565      0.00000
    318      46.9318      0.00000
    319      47.0270      0.00000
    320      47.2390      0.00000
    321      47.3225      0.00000
    322      47.4086      0.00000
    323      47.4243      0.00000
    324      47.5264      0.00000
    325      47.5801      0.00000
    326      47.6097      0.00000
    327      47.6780      0.00000
    328      47.7389      0.00000
    329      47.8470      0.00000
    330      47.8536      0.00000
    331      47.8827      0.00000
    332      47.9326      0.00000
    333      47.9892      0.00000
    334      48.0339      0.00000
    335      48.1040      0.00000
    336      48.3033      0.00000
    337      48.3986      0.00000
    338      48.4705      0.00000
    339      48.5271      0.00000
    340      48.7794      0.00000
    341      48.9104      0.00000
    342      49.1471      0.00000
    343      49.2522      0.00000
    344      49.4457      0.00000
    345      49.5110      0.00000
    346      49.6937      0.00000
    347      49.8562      0.00000
    348      50.0517      0.00000
    349      50.1411      0.00000
    350      50.3553      0.00000
    351      50.5085      0.00000
    352      50.5327      0.00000
    353      50.7869      0.00000
    354      51.0702      0.00000
    355      51.1106      0.00000
    356      51.3576      0.00000
    357      51.5100      0.00000
    358      51.6781      0.00000
    359      51.7692      0.00000
    360      51.8912      0.00000
    361      51.9991      0.00000
    362      52.0956      0.00000
    363      52.2511      0.00000
    364      52.5394      0.00000
    365      52.6386      0.00000
    366      52.7962      0.00000
    367      52.9173      0.00000
    368      53.0592      0.00000
    369      53.1443      0.00000
    370      53.2734      0.00000
    371      53.4064      0.00000
    372      53.5631      0.00000
    373      53.6713      0.00000
    374      53.7483      0.00000
    375      53.8459      0.00000
    376      53.9265      0.00000
    377      54.1046      0.00000
    378      54.2422      0.00000
    379      54.4010      0.00000
    380      54.5716      0.00000
    381      54.7204      0.00000
    382      54.8569      0.00000
    383      54.9676      0.00000
    384      55.0977      0.00000
    385      55.2559      0.00000
    386      55.4268      0.00000
    387      55.5416      0.00000
    388      55.6765      0.00000
    389      55.8291      0.00000
    390      56.0154      0.00000
    391      56.1459      0.00000
    392      56.1780      0.00000
    393      56.5229      0.00000
    394      56.5860      0.00000
    395      56.6485      0.00000
    396      56.7309      0.00000
    397      57.0304      0.00000
    398      57.0914      0.00000
    399      57.2522      0.00000
    400      57.3876      0.00000
    401      57.5521      0.00000
    402      57.7296      0.00000
    403      57.9156      0.00000
    404      57.9436      0.00000
    405      57.9793      0.00000
    406      58.1556      0.00000
    407      58.2932      0.00000
    408      58.5085      0.00000
    409      58.6136      0.00000
    410      58.6443      0.00000
    411      58.6623      0.00000
    412      58.9230      0.00000
    413      58.9733      0.00000
    414      59.1569      0.00000
    415      59.2417      0.00000
    416      59.3567      0.00000
    417      59.5455      0.00000
    418      59.6573      0.00000
    419      59.7584      0.00000
    420      59.9058      0.00000
    421      60.1083      0.00000
    422      60.1494      0.00000
    423      60.2474      0.00000
    424      60.4128      0.00000
    425      60.5668      0.00000
    426      60.7156      0.00000
    427      60.8089      0.00000
    428      60.9359      0.00000
    429      61.0250      0.00000
    430      61.4342      0.00000
    431      61.5143      0.00000
    432      61.6347      0.00000
    433      61.6931      0.00000
    434      61.8424      0.00000
    435      61.9496      0.00000
    436      62.0341      0.00000
    437      62.1787      0.00000
    438      62.2927      0.00000
    439      62.5249      0.00000
    440      62.6232      0.00000
    441      62.7667      0.00000
    442      63.0283      0.00000
    443      63.1922      0.00000
    444      63.3229      0.00000
    445      63.4744      0.00000
    446      63.5888      0.00000
    447      63.6971      0.00000
    448      63.8021      0.00000
    449      63.8543      0.00000
    450      64.0108      0.00000
    451      64.0707      0.00000
    452      64.2588      0.00000
    453      64.3499      0.00000
    454      64.4220      0.00000
    455      64.6232      0.00000
    456      64.6895      0.00000
    457      64.7951      0.00000
    458      64.8891      0.00000
    459      64.9970      0.00000
    460      65.1560      0.00000
    461      65.2868      0.00000
    462      65.5105      0.00000
    463      65.5625      0.00000
    464      65.8324      0.00000
    465      65.9220      0.00000
    466      66.0723      0.00000
    467      66.1876      0.00000
    468      66.2675      0.00000
    469      66.3563      0.00000
    470      66.3898      0.00000
    471      66.5995      0.00000
    472      66.7855      0.00000
    473      66.9116      0.00000
    474      67.1697      0.00000
    475      67.4911      0.00000
    476      67.5876      0.00000
    477      67.7705      0.00000
    478      68.1293      0.00000
    479      68.2790      0.00000
    480      68.4259      0.00000
    481      68.6231      0.00000
    482      68.9001      0.00000
    483      69.0282      0.00000
    484      69.2181      0.00000
    485      69.5161      0.00000
    486      69.7323      0.00000
    487      69.7745      0.00000
    488      70.0861      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.146   0.008  -0.010  -0.019   0.001  -7.372   0.008  -0.010
  0.008  -7.154  -0.005   0.002   0.007   0.008  -7.381  -0.005
 -0.010  -0.005  -7.165   0.004  -0.004  -0.010  -0.005  -7.391
 -0.019   0.002   0.004  -7.146   0.003  -0.018   0.002   0.004
  0.001   0.007  -0.004   0.003  -7.148   0.001   0.007  -0.004
 -7.372   0.008  -0.010  -0.018   0.001  -7.589   0.008  -0.010
  0.008  -7.381  -0.005   0.002   0.007   0.008  -7.597  -0.005
 -0.010  -0.005  -7.391   0.004  -0.004  -0.010  -0.005  -7.608
 -0.018   0.002   0.004  -7.372   0.003  -0.018   0.002   0.004
  0.001   0.007  -0.004   0.003  -7.374   0.001   0.006  -0.004
 -0.005   0.010   0.002  -0.006  -0.002  -0.005   0.011   0.002
 -0.012   0.020   0.003  -0.011  -0.004  -0.012   0.021   0.003
  0.038  -0.007  -0.031   0.001  -0.042   0.038  -0.007  -0.031
  0.001   0.027  -0.016   0.030  -0.008   0.001   0.026  -0.016
  0.038   0.001  -0.027  -0.023   0.040   0.038   0.001  -0.027
  0.049  -0.011  -0.038   0.002  -0.052   0.049  -0.011  -0.039
  0.002   0.034  -0.022   0.040  -0.010   0.002   0.034  -0.023
  0.048   0.002  -0.035  -0.030   0.052   0.048   0.002  -0.035
 total augmentation occupancy for first ion, spin component:           1
  2.551  -0.117  -0.338   0.352  -0.184  -3.696   0.126   0.442  -0.387   0.175  -0.254   0.017  -0.037   0.016  -0.064  -0.005
 -0.117   2.347  -0.073   0.353  -0.287   0.130  -3.392   0.066  -0.325   0.306  -0.084  -0.004   0.011  -0.103  -0.021   0.002
 -0.338  -0.073   2.408  -0.215  -0.008   0.438   0.065  -3.514   0.242   0.033   0.100  -0.012  -0.035   0.031  -0.023   0.013
  0.352   0.353  -0.215   2.494  -0.109  -0.395  -0.334   0.234  -3.669   0.154   0.125   0.011   0.007  -0.086   0.001  -0.001
 -0.184  -0.287  -0.008  -0.109   2.713   0.182   0.305   0.029   0.148  -3.784  -0.109  -0.002   0.022   0.003   0.033   0.004
 -3.696   0.130   0.438  -0.395   0.182   5.735  -0.088  -0.660   0.311  -0.159   0.394  -0.019   0.051  -0.004   0.040   0.015
  0.126  -3.392   0.065  -0.334   0.305  -0.088   5.423   0.007   0.289  -0.452   0.148   0.020  -0.008   0.086   0.007  -0.000
  0.442   0.066  -3.514   0.234   0.029  -0.660   0.007   5.477  -0.262  -0.081  -0.056   0.014   0.012  -0.050   0.013  -0.021
 -0.387  -0.325   0.242  -3.669   0.148   0.311   0.289  -0.262   5.816  -0.306  -0.136  -0.020  -0.004   0.069  -0.039   0.001
  0.175   0.306   0.033   0.154  -3.784  -0.159  -0.452  -0.081  -0.306   5.853   0.115  -0.003  -0.034   0.039   0.003  -0.015
 -0.254  -0.084   0.100   0.125  -0.109   0.394   0.148  -0.056  -0.136   0.115   2.135  -0.093  -0.077  -0.024  -0.028   0.014
  0.017  -0.004  -0.012   0.011  -0.002  -0.019   0.020   0.014  -0.020  -0.003  -0.093   0.006  -0.003  -0.001   0.001   0.000
 -0.037   0.011  -0.035   0.007   0.022   0.051  -0.008   0.012  -0.004  -0.034  -0.077  -0.003   0.294  -0.015  -0.013  -0.033
  0.016  -0.103   0.031  -0.086   0.003  -0.004   0.086  -0.050   0.069   0.039  -0.024  -0.001  -0.015   0.280   0.027   0.002
 -0.064  -0.021  -0.023   0.001   0.033   0.040   0.007   0.013  -0.039   0.003  -0.028   0.001  -0.013   0.027   0.303   0.001
 -0.005   0.002   0.013  -0.001   0.004   0.015  -0.000  -0.021   0.001  -0.015   0.014   0.000  -0.033   0.002   0.001   0.004
 -0.001   0.009  -0.001   0.001   0.001   0.000  -0.003  -0.001   0.007  -0.011  -0.002   0.000   0.003  -0.031  -0.004  -0.000
 -0.006   0.003   0.012   0.011  -0.019   0.020  -0.002  -0.020  -0.018   0.029   0.013  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.329E+02 0.101E+03 0.240E+02   -.348E+02 -.103E+03 -.235E+02   0.217E+01 0.246E+01 -.239E+00   -.694E-03 0.667E-03 0.139E-02
   0.120E+02 -.913E+02 0.530E+02   -.111E+02 0.908E+02 -.530E+02   0.192E-01 -.556E+00 -.548E+00   0.159E-03 -.206E-02 0.285E-03
   0.235E+02 -.112E+03 -.158E+02   -.235E+02 0.111E+03 0.152E+02   0.263E+00 0.126E+01 0.153E+00   0.515E-03 -.819E-03 -.670E-03
   -.398E+02 -.755E+02 -.337E+02   0.410E+02 0.738E+02 0.311E+02   -.235E+01 -.756E+00 -.275E+00   0.209E-02 -.406E-03 -.148E-02
   0.118E+02 -.613E+02 0.253E+02   -.116E+02 0.602E+02 -.232E+02   -.318E+00 0.919E+00 -.111E+01   -.540E-02 -.471E-03 0.525E-02
   0.100E+02 -.265E+02 -.395E+02   -.698E+01 0.250E+02 0.420E+02   -.125E+01 0.114E+01 -.776E+00   -.337E-02 0.161E-02 -.548E-02
   -.213E+02 0.148E+03 -.760E+02   0.202E+02 -.149E+03 0.752E+02   0.570E+00 -.182E+00 0.693E+00   -.294E-02 0.536E-02 0.430E-02
   -.807E+00 -.517E+02 0.206E+02   0.265E+00 0.499E+02 -.209E+02   -.228E+00 0.238E+01 0.792E+00   0.544E-02 0.534E-02 0.567E-02
   0.103E+02 0.806E+02 -.186E+02   -.108E+02 -.808E+02 0.187E+02   0.104E+01 -.150E+00 -.236E+01   0.400E-03 0.868E-03 0.922E-03
   0.130E+01 0.115E+02 0.439E+01   -.107E+01 -.112E+02 -.564E+01   0.228E+00 -.110E+01 0.341E+00   -.190E-02 -.129E-02 -.150E-02
   -.844E+01 -.744E+02 0.212E+02   0.869E+01 0.740E+02 -.186E+02   -.148E+00 0.685E+00 -.564E+00   0.766E-03 -.109E-02 -.169E-02
   -.248E+02 -.322E+00 -.302E+02   0.242E+02 0.228E+01 0.294E+02   0.605E+00 0.150E+01 0.805E+00   0.237E-02 -.154E-02 -.148E-02
   -.190E+02 0.631E+02 0.170E+02   0.186E+02 -.619E+02 -.173E+02   -.309E-03 -.158E+01 0.135E+01   0.175E-02 -.474E-03 0.148E-02
   0.297E+02 0.494E+02 0.170E+02   -.306E+02 -.496E+02 -.163E+02   -.274E+00 -.599E+00 0.642E+00   0.131E-02 0.195E-02 -.293E-02
   0.789E+00 -.389E+02 -.122E+02   -.642E+00 0.405E+02 0.127E+02   -.448E+00 -.463E+00 0.595E+00   -.199E-02 -.154E-02 0.240E-02
   -.172E+02 0.725E+02 0.445E+02   0.182E+02 -.722E+02 -.459E+02   -.665E+00 0.234E+00 -.428E+00   -.609E-03 0.126E-02 -.123E-02
 -----------------------------------------------------------------------------------------------
   0.803E+00 -.519E+01 0.920E+00   0.711E-14 0.568E-13 -.355E-13   -.790E+00 0.519E+01 -.925E+00   -.210E-02 0.735E-02 0.522E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.27203      4.34535      5.83769         0.200491      0.167617      0.297062
      5.25973      1.76436      5.62600         0.930389     -0.996179     -0.624570
      4.94729      1.28908      2.30586         0.256805      0.753019     -0.431988
      2.48376      0.53117      2.76148        -1.185106     -2.473157     -2.871823
      0.39962      0.11435      0.28610        -0.144312     -0.148888      1.015740
      0.13713      6.36273      3.46761         1.771118     -0.357259      1.746343
      1.98578      4.68803      1.62167        -0.603599     -0.511574     -0.115738
      3.77261      0.01653      0.26578        -0.765623      0.574743      0.481989
      5.16868      4.53674      1.87697         0.609874     -0.318539     -2.271244
      6.43633      3.07803      3.63091         0.459173     -0.844259     -0.911813
      2.19875      1.40215      4.98848         0.100218      0.247142      1.991606
      3.18534      2.89987      3.13075         0.025509      3.457154      0.008740
      3.70153      3.53769      6.22145        -0.447993     -0.361125      1.096775
      4.33670      5.59090      4.16898        -1.210594     -0.805784      1.282622
      1.18300      2.35254      0.91042        -0.302736      1.102000      1.158660
      2.01770      4.79699      4.93480         0.317662      0.522259     -1.852245
 -----------------------------------------------------------------------------------
    total drift:                                0.011274      0.007169      0.000115


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.47375842 eV

  energy  without entropy=     -176.48077202  energy(sigma->0) =     -176.47609629
 
 d Force =-0.5796003E-01[-0.654E-01,-0.505E-01]  d Energy =-0.5787932E-01-0.807E-04
 d Force =-0.5954902E+00[-0.649E+00,-0.541E+00]  d Ewald  =-0.5954413E+00-0.489E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0190

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.473758  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.922629 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= 2.030 BETA=-1.036
     LOOP+:  cpu time    3.47: real time    3.49


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.38: 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  :  1648
 total energy-change (2. order) : 0.5512785E-01  (-0.6950144E-04)
 number of electron     111.9999891 magnetization 
 augmentation part       25.2576668 magnetization 

 Broyden mixing:
  rms(total) = 0.20441E-02    rms(broyden)= 0.20408E-02
  rms(prec ) = 0.21601E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6488.95796235
  -Hartree energ DENC   =      -987.82075081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12906688
  PAW double counting   =     15343.79561300   -14491.85268890
  entropy T*S    EENTRO =         0.00797508
  eigenvalues    EBANDS =      -260.79288487
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.41863528 eV

  energy without entropy =     -176.42661035  energy(sigma->0) =     -176.42129363


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2571698E-03  (-0.2860443E-03)
 number of electron     111.9999891 magnetization 
 augmentation part       25.2578093 magnetization 

 Broyden mixing:
  rms(total) = 0.14122E-02    rms(broyden)= 0.14103E-02
  rms(prec ) = 0.15722E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1425
  1.1425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6488.95796235
  -Hartree energ DENC   =      -987.82019972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12894738
  PAW double counting   =     15343.48242606   -14491.53916789
  entropy T*S    EENTRO =         0.00798440
  eigenvalues    EBANDS =      -260.79415602
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.41889245 eV

  energy without entropy =     -176.42687684  energy(sigma->0) =     -176.42155391


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  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  :   783
 total energy-change (2. order) : 0.4884900E-05  (-0.5896800E-05)
 number of electron     111.9999891 magnetization 
 augmentation part       25.2578093 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6488.95796235
  -Hartree energ DENC   =      -987.82057384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12899573
  PAW double counting   =     15343.25628246   -14491.31312115
  entropy T*S    EENTRO =         0.00798468
  eigenvalues    EBANDS =      -260.79363208
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.41888756 eV

  energy without entropy =     -176.42687224  energy(sigma->0) =     -176.42154912


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




 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 -36.2310       2 -36.5738       3 -36.5458       4 -36.2197       5 -33.8617
       6 -33.8478       7 -33.9354       8 -34.1818       9 -34.7513      10 -35.1099
      11 -34.6411      12 -34.3777      13 -38.8070      14 -38.7253      15 -38.7577
      16 -38.9478
 
 
 
 E-fermi :   6.3261     XC(G=0): -12.6519     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7239      2.00000
      2     -24.5898      2.00000
      3     -24.5194      2.00000
      4     -24.4821      2.00000
      5     -24.4508      2.00000
      6     -24.4006      2.00000
      7     -24.3240      2.00000
      8     -24.2562      2.00000
      9     -24.1827      2.00000
     10     -24.1605      2.00000
     11     -24.1019      2.00000
     12     -23.9053      2.00000
     13      -1.3801      2.00000
     14       1.2326      2.00000
     15       1.3744      2.00000
     16       1.7112      2.00000
     17       1.7564      2.00000
     18       1.8459      2.00000
     19       1.9127      2.00000
     20       2.1891      2.00000
     21       2.2508      2.00000
     22       2.3401      2.00000
     23       2.4109      2.00000
     24       2.6269      2.00000
     25       2.6840      2.00000
     26       2.8812      2.00000
     27       2.9710      2.00000
     28       3.0883      2.00000
     29       3.1965      2.00000
     30       3.3263      2.00000
     31       3.3616      2.00000
     32       3.4869      2.00000
     33       3.6151      2.00000
     34       3.6799      2.00000
     35       3.7421      2.00000
     36       3.8096      2.00000
     37       3.9432      2.00000
     38       4.0483      2.00000
     39       4.1908      2.00000
     40       4.2861      2.00000
     41       4.3342      2.00000
     42       4.5200      2.00000
     43       4.7360      2.00000
     44       4.8504      2.00000
     45       4.9625      2.00000
     46       4.9799      2.00000
     47       5.1548      2.00000
     48       5.2686      2.00000
     49       5.3312      2.00000
     50       5.4510      2.00000
     51       5.5838      2.00000
     52       5.6473      2.00000
     53       5.8042      2.00000
     54       6.0012      2.00000
     55       6.2200      2.05182
     56       6.2749      1.94818
     57       6.8860     -0.00000
     58       6.9549     -0.00000
     59       7.1876     -0.00000
     60       7.3143     -0.00000
     61       7.5151     -0.00000
     62       7.5891     -0.00000
     63       7.7969     -0.00000
     64       7.9006     -0.00000
     65       7.9496     -0.00000
     66       7.9739     -0.00000
     67       8.0492     -0.00000
     68       8.1739     -0.00000
     69       8.2555      0.00000
     70       8.4297      0.00000
     71       8.4554      0.00000
     72       8.6985      0.00000
     73       8.9624      0.00000
     74       9.0196      0.00000
     75       9.1442      0.00000
     76       9.2654      0.00000
     77       9.2861      0.00000
     78       9.4902      0.00000
     79       9.6316      0.00000
     80       9.6854      0.00000
     81       9.7696      0.00000
     82       9.8203      0.00000
     83       9.8940      0.00000
     84       9.9719      0.00000
     85      10.0676      0.00000
     86      10.2488      0.00000
     87      10.3144      0.00000
     88      10.4953      0.00000
     89      10.5588      0.00000
     90      10.7126      0.00000
     91      10.9371      0.00000
     92      10.9992      0.00000
     93      11.1634      0.00000
     94      11.2048      0.00000
     95      11.2764      0.00000
     96      11.5015      0.00000
     97      11.5590      0.00000
     98      11.6631      0.00000
     99      11.8913      0.00000
    100      12.0461      0.00000
    101      12.1419      0.00000
    102      12.3011      0.00000
    103      12.6679      0.00000
    104      12.8511      0.00000
    105      13.2764      0.00000
    106      14.7848      0.00000
    107      15.1601      0.00000
    108      15.6737      0.00000
    109      16.1764      0.00000
    110      16.3562      0.00000
    111      16.5774      0.00000
    112      16.8894      0.00000
    113      17.2936      0.00000
    114      17.4701      0.00000
    115      17.6344      0.00000
    116      17.6955      0.00000
    117      18.1082      0.00000
    118      18.3348      0.00000
    119      18.9628      0.00000
    120      19.2304      0.00000
    121      19.3653      0.00000
    122      19.4554      0.00000
    123      19.6563      0.00000
    124      19.7876      0.00000
    125      19.8845      0.00000
    126      20.2692      0.00000
    127      20.3988      0.00000
    128      20.4603      0.00000
    129      20.5129      0.00000
    130      20.7243      0.00000
    131      20.7362      0.00000
    132      20.8475      0.00000
    133      21.1948      0.00000
    134      21.5690      0.00000
    135      21.7307      0.00000
    136      21.7902      0.00000
    137      22.1766      0.00000
    138      22.2578      0.00000
    139      22.3987      0.00000
    140      22.5372      0.00000
    141      22.7326      0.00000
    142      22.8179      0.00000
    143      22.9131      0.00000
    144      23.1709      0.00000
    145      23.4475      0.00000
    146      23.5004      0.00000
    147      23.6844      0.00000
    148      23.9573      0.00000
    149      24.1287      0.00000
    150      24.4776      0.00000
    151      24.7295      0.00000
    152      24.8933      0.00000
    153      24.9536      0.00000
    154      25.0580      0.00000
    155      25.5334      0.00000
    156      25.5507      0.00000
    157      25.6858      0.00000
    158      25.9401      0.00000
    159      26.1279      0.00000
    160      26.2062      0.00000
    161      26.5752      0.00000
    162      26.6942      0.00000
    163      26.9573      0.00000
    164      27.1210      0.00000
    165      27.2748      0.00000
    166      27.4904      0.00000
    167      27.7006      0.00000
    168      28.1256      0.00000
    169      28.2210      0.00000
    170      28.3696      0.00000
    171      28.4602      0.00000
    172      28.6610      0.00000
    173      28.9066      0.00000
    174      29.0575      0.00000
    175      29.3822      0.00000
    176      29.4104      0.00000
    177      29.5500      0.00000
    178      29.8503      0.00000
    179      30.0909      0.00000
    180      30.3407      0.00000
    181      30.4898      0.00000
    182      30.7985      0.00000
    183      30.9692      0.00000
    184      31.2080      0.00000
    185      31.3103      0.00000
    186      31.3533      0.00000
    187      31.5107      0.00000
    188      31.8299      0.00000
    189      31.8701      0.00000
    190      32.1685      0.00000
    191      32.4740      0.00000
    192      32.6110      0.00000
    193      32.6469      0.00000
    194      32.9259      0.00000
    195      32.9712      0.00000
    196      33.0665      0.00000
    197      33.2522      0.00000
    198      33.4140      0.00000
    199      33.6100      0.00000
    200      33.7877      0.00000
    201      33.9685      0.00000
    202      34.0221      0.00000
    203      34.1432      0.00000
    204      34.3997      0.00000
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    206      34.4944      0.00000
    207      34.6247      0.00000
    208      34.7086      0.00000
    209      34.7863      0.00000
    210      34.8385      0.00000
    211      35.0800      0.00000
    212      35.1416      0.00000
    213      35.1969      0.00000
    214      35.4779      0.00000
    215      35.6075      0.00000
    216      35.9049      0.00000
    217      35.9461      0.00000
    218      36.1522      0.00000
    219      36.2447      0.00000
    220      36.4710      0.00000
    221      36.6735      0.00000
    222      36.7507      0.00000
    223      36.9717      0.00000
    224      37.1154      0.00000
    225      37.2326      0.00000
    226      37.3068      0.00000
    227      37.4465      0.00000
    228      37.6444      0.00000
    229      37.7295      0.00000
    230      37.7698      0.00000
    231      37.9231      0.00000
    232      38.2405      0.00000
    233      38.2611      0.00000
    234      38.4177      0.00000
    235      38.5931      0.00000
    236      38.7121      0.00000
    237      38.7641      0.00000
    238      38.9280      0.00000
    239      39.1161      0.00000
    240      39.2230      0.00000
    241      39.3621      0.00000
    242      39.5090      0.00000
    243      39.6271      0.00000
    244      39.8084      0.00000
    245      40.0661      0.00000
    246      40.1066      0.00000
    247      40.3068      0.00000
    248      40.5185      0.00000
    249      40.6035      0.00000
    250      40.7068      0.00000
    251      40.8292      0.00000
    252      40.9577      0.00000
    253      41.0683      0.00000
    254      41.1446      0.00000
    255      41.3393      0.00000
    256      41.4445      0.00000
    257      41.4916      0.00000
    258      41.5183      0.00000
    259      41.5379      0.00000
    260      41.6131      0.00000
    261      41.6460      0.00000
    262      41.6661      0.00000
    263      41.6722      0.00000
    264      41.7295      0.00000
    265      41.7566      0.00000
    266      41.7680      0.00000
    267      41.8036      0.00000
    268      41.8142      0.00000
    269      41.8184      0.00000
    270      41.8691      0.00000
    271      41.9087      0.00000
    272      41.9153      0.00000
    273      41.9551      0.00000
    274      41.9784      0.00000
    275      42.0089      0.00000
    276      42.0437      0.00000
    277      42.0641      0.00000
    278      42.0907      0.00000
    279      42.1063      0.00000
    280      42.1868      0.00000
    281      42.2402      0.00000
    282      42.2916      0.00000
    283      42.2998      0.00000
    284      42.3611      0.00000
    285      42.3703      0.00000
    286      42.4457      0.00000
    287      42.5239      0.00000
    288      42.5946      0.00000
    289      42.6177      0.00000
    290      42.7308      0.00000
    291      42.8891      0.00000
    292      42.9892      0.00000
    293      43.0622      0.00000
    294      43.1491      0.00000
    295      43.3089      0.00000
    296      43.6255      0.00000
    297      43.7342      0.00000
    298      43.9156      0.00000
    299      44.1041      0.00000
    300      44.2738      0.00000
    301      44.3261      0.00000
    302      44.5700      0.00000
    303      44.6693      0.00000
    304      44.8227      0.00000
    305      44.8681      0.00000
    306      45.0751      0.00000
    307      45.2157      0.00000
    308      45.4221      0.00000
    309      45.6039      0.00000
    310      45.8945      0.00000
    311      45.9835      0.00000
    312      46.0675      0.00000
    313      46.2106      0.00000
    314      46.3836      0.00000
    315      46.5462      0.00000
    316      46.7472      0.00000
    317      46.8541      0.00000
    318      46.9244      0.00000
    319      47.0250      0.00000
    320      47.2416      0.00000
    321      47.3325      0.00000
    322      47.4193      0.00000
    323      47.4278      0.00000
    324      47.5242      0.00000
    325      47.5793      0.00000
    326      47.6161      0.00000
    327      47.6785      0.00000
    328      47.7364      0.00000
    329      47.8422      0.00000
    330      47.8607      0.00000
    331      47.8819      0.00000
    332      47.9387      0.00000
    333      47.9881      0.00000
    334      48.0321      0.00000
    335      48.1058      0.00000
    336      48.2953      0.00000
    337      48.3960      0.00000
    338      48.4702      0.00000
    339      48.5476      0.00000
    340      48.7691      0.00000
    341      48.9109      0.00000
    342      49.1524      0.00000
    343      49.2552      0.00000
    344      49.4280      0.00000
    345      49.5156      0.00000
    346      49.7064      0.00000
    347      49.8513      0.00000
    348      50.0660      0.00000
    349      50.1605      0.00000
    350      50.3513      0.00000
    351      50.5199      0.00000
    352      50.5486      0.00000
    353      50.7952      0.00000
    354      51.0653      0.00000
    355      51.1259      0.00000
    356      51.3621      0.00000
    357      51.5313      0.00000
    358      51.6814      0.00000
    359      51.7610      0.00000
    360      51.8868      0.00000
    361      51.9956      0.00000
    362      52.0963      0.00000
    363      52.2738      0.00000
    364      52.5427      0.00000
    365      52.6449      0.00000
    366      52.8084      0.00000
    367      52.9055      0.00000
    368      53.0587      0.00000
    369      53.1474      0.00000
    370      53.2702      0.00000
    371      53.4103      0.00000
    372      53.5513      0.00000
    373      53.6763      0.00000
    374      53.7346      0.00000
    375      53.8447      0.00000
    376      53.9217      0.00000
    377      54.0973      0.00000
    378      54.2474      0.00000
    379      54.4136      0.00000
    380      54.5829      0.00000
    381      54.7188      0.00000
    382      54.8497      0.00000
    383      54.9583      0.00000
    384      55.1093      0.00000
    385      55.2673      0.00000
    386      55.4471      0.00000
    387      55.5387      0.00000
    388      55.6490      0.00000
    389      55.8110      0.00000
    390      56.0209      0.00000
    391      56.1248      0.00000
    392      56.1636      0.00000
    393      56.5345      0.00000
    394      56.5742      0.00000
    395      56.6616      0.00000
    396      56.7592      0.00000
    397      57.0501      0.00000
    398      57.0927      0.00000
    399      57.2480      0.00000
    400      57.3937      0.00000
    401      57.5527      0.00000
    402      57.7172      0.00000
    403      57.9209      0.00000
    404      57.9533      0.00000
    405      57.9617      0.00000
    406      58.1638      0.00000
    407      58.2840      0.00000
    408      58.5262      0.00000
    409      58.6126      0.00000
    410      58.6263      0.00000
    411      58.6662      0.00000
    412      58.9433      0.00000
    413      58.9704      0.00000
    414      59.1465      0.00000
    415      59.2604      0.00000
    416      59.3552      0.00000
    417      59.5352      0.00000
    418      59.6584      0.00000
    419      59.7656      0.00000
    420      59.9171      0.00000
    421      60.1089      0.00000
    422      60.1567      0.00000
    423      60.2299      0.00000
    424      60.4117      0.00000
    425      60.5701      0.00000
    426      60.7263      0.00000
    427      60.8035      0.00000
    428      60.9254      0.00000
    429      60.9865      0.00000
    430      61.4285      0.00000
    431      61.5161      0.00000
    432      61.6175      0.00000
    433      61.6887      0.00000
    434      61.8443      0.00000
    435      61.9579      0.00000
    436      62.0355      0.00000
    437      62.1711      0.00000
    438      62.3008      0.00000
    439      62.5266      0.00000
    440      62.6026      0.00000
    441      62.7724      0.00000
    442      63.0237      0.00000
    443      63.1907      0.00000
    444      63.3191      0.00000
    445      63.4717      0.00000
    446      63.5885      0.00000
    447      63.6888      0.00000
    448      63.8161      0.00000
    449      63.8494      0.00000
    450      64.0142      0.00000
    451      64.0749      0.00000
    452      64.2484      0.00000
    453      64.3488      0.00000
    454      64.4147      0.00000
    455      64.6197      0.00000
    456      64.6810      0.00000
    457      64.7961      0.00000
    458      64.8861      0.00000
    459      65.0024      0.00000
    460      65.1575      0.00000
    461      65.2920      0.00000
    462      65.5019      0.00000
    463      65.5704      0.00000
    464      65.8268      0.00000
    465      65.9114      0.00000
    466      66.0661      0.00000
    467      66.1818      0.00000
    468      66.2697      0.00000
    469      66.3428      0.00000
    470      66.3968      0.00000
    471      66.6040      0.00000
    472      66.7708      0.00000
    473      66.9150      0.00000
    474      67.2037      0.00000
    475      67.4969      0.00000
    476      67.6018      0.00000
    477      67.7625      0.00000
    478      68.1266      0.00000
    479      68.2988      0.00000
    480      68.4438      0.00000
    481      68.6204      0.00000
    482      68.8752      0.00000
    483      69.0091      0.00000
    484      69.1885      0.00000
    485      69.5440      0.00000
    486      69.7146      0.00000
    487      69.8199      0.00000
    488      69.9880      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
 -7.144   0.008  -0.010  -0.019   0.001  -7.370   0.008  -0.010
  0.008  -7.152  -0.005   0.002   0.007   0.008  -7.378  -0.005
 -0.010  -0.005  -7.163   0.004  -0.004  -0.010  -0.005  -7.389
 -0.019   0.002   0.004  -7.143   0.003  -0.019   0.002   0.004
  0.001   0.007  -0.004   0.003  -7.146   0.001   0.007  -0.004
 -7.370   0.008  -0.010  -0.019   0.001  -7.587   0.008  -0.010
  0.008  -7.378  -0.005   0.002   0.007   0.008  -7.594  -0.005
 -0.010  -0.005  -7.389   0.004  -0.004  -0.010  -0.005  -7.605
 -0.019   0.002   0.004  -7.370   0.003  -0.019   0.002   0.004
  0.001   0.007  -0.004   0.003  -7.373   0.001   0.007  -0.004
 -0.005   0.011   0.001  -0.006  -0.002  -0.005   0.011   0.001
 -0.012   0.021   0.003  -0.011  -0.004  -0.012   0.021   0.002
  0.040  -0.009  -0.031   0.001  -0.043   0.040  -0.008  -0.032
  0.001   0.027  -0.018   0.032  -0.008   0.001   0.027  -0.018
  0.039   0.001  -0.029  -0.025   0.042   0.039   0.001  -0.029
  0.052  -0.013  -0.039   0.002  -0.053   0.052  -0.013  -0.039
  0.002   0.035  -0.025   0.043  -0.010   0.002   0.035  -0.025
  0.050   0.002  -0.036  -0.033   0.055   0.050   0.002  -0.037
 total augmentation occupancy for first ion, spin component:           1
  2.573  -0.115  -0.339   0.361  -0.190  -3.725   0.124   0.443  -0.396   0.182  -0.254   0.017  -0.038   0.016  -0.065  -0.006
 -0.115   2.361  -0.078   0.350  -0.290   0.127  -3.408   0.071  -0.322   0.309  -0.079  -0.005   0.013  -0.108  -0.021   0.002
 -0.339  -0.078   2.429  -0.220  -0.004   0.438   0.071  -3.540   0.247   0.028   0.099  -0.011  -0.035   0.032  -0.023   0.014
  0.361   0.350  -0.220   2.514  -0.104  -0.403  -0.331   0.239  -3.694   0.148   0.124   0.012   0.006  -0.087   0.002  -0.001
 -0.190  -0.290  -0.004  -0.104   2.727   0.189   0.308   0.024   0.142  -3.805  -0.109  -0.002   0.024   0.003   0.035   0.004
 -3.725   0.127   0.438  -0.403   0.189   5.772  -0.087  -0.659   0.319  -0.166   0.391  -0.019   0.052  -0.001   0.041   0.016
  0.124  -3.408   0.071  -0.331   0.308  -0.087   5.445   0.001   0.287  -0.455   0.145   0.021  -0.011   0.090   0.010  -0.001
  0.443   0.071  -3.540   0.239   0.024  -0.659   0.001   5.508  -0.266  -0.078  -0.054   0.014   0.012  -0.052   0.013  -0.022
 -0.396  -0.322   0.247  -3.694   0.142   0.319   0.287  -0.266   5.849  -0.299  -0.133  -0.021  -0.002   0.069  -0.040   0.000
  0.182   0.309   0.028   0.148  -3.805  -0.166  -0.455  -0.078  -0.299   5.879   0.116  -0.003  -0.038   0.039   0.004  -0.015
 -0.254  -0.079   0.099   0.124  -0.109   0.391   0.145  -0.054  -0.133   0.116   2.136  -0.093  -0.075  -0.025  -0.029   0.014
  0.017  -0.005  -0.011   0.012  -0.002  -0.019   0.021   0.014  -0.021  -0.003  -0.093   0.006  -0.003  -0.001   0.001   0.000
 -0.038   0.013  -0.035   0.006   0.024   0.052  -0.011   0.012  -0.002  -0.038  -0.075  -0.003   0.295  -0.015  -0.013  -0.033
  0.016  -0.108   0.032  -0.087   0.003  -0.001   0.090  -0.052   0.069   0.039  -0.025  -0.001  -0.015   0.281   0.027   0.002
 -0.065  -0.021  -0.023   0.002   0.035   0.041   0.010   0.013  -0.040   0.004  -0.029   0.001  -0.013   0.027   0.304   0.001
 -0.006   0.002   0.014  -0.001   0.004   0.016  -0.001  -0.022   0.000  -0.015   0.014   0.000  -0.033   0.002   0.001   0.004
 -0.001   0.010  -0.000   0.001   0.001   0.000  -0.003  -0.001   0.009  -0.011  -0.002   0.000   0.003  -0.031  -0.004  -0.000
 -0.006   0.003   0.013   0.012  -0.020   0.021  -0.002  -0.021  -0.019   0.030   0.013  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.329E+02 0.102E+03 0.235E+02   -.350E+02 -.104E+03 -.229E+02   0.222E+01 0.245E+01 -.249E+00   -.671E-03 0.544E-03 -.109E-02
   0.125E+02 -.914E+02 0.520E+02   -.115E+02 0.910E+02 -.521E+02   -.162E-01 -.546E+00 -.495E+00   0.294E-02 0.746E-03 -.258E-02
   0.243E+02 -.112E+03 -.138E+02   -.244E+02 0.112E+03 0.131E+02   0.286E+00 0.127E+01 0.158E+00   0.218E-02 -.793E-03 0.353E-02
   -.385E+02 -.749E+02 -.340E+02   0.395E+02 0.731E+02 0.315E+02   -.235E+01 -.649E+00 -.384E+00   0.667E-04 -.134E-02 0.181E-03
   0.124E+02 -.621E+02 0.240E+02   -.122E+02 0.611E+02 -.218E+02   -.267E+00 0.858E+00 -.113E+01   -.473E-02 -.381E-02 0.371E-02
   0.704E+01 -.270E+02 -.387E+02   -.349E+01 0.254E+02 0.413E+02   -.147E+01 0.114E+01 -.819E+00   -.501E-02 -.558E-03 -.362E-02
   -.206E+02 0.149E+03 -.774E+02   0.195E+02 -.149E+03 0.767E+02   0.586E+00 -.163E+00 0.647E+00   -.351E-02 0.251E-02 0.464E-02
   -.217E+01 -.531E+02 0.203E+02   0.177E+01 0.514E+02 -.206E+02   -.287E+00 0.235E+01 0.763E+00   0.511E-02 0.857E-03 0.521E-02
   0.105E+02 0.810E+02 -.183E+02   -.110E+02 -.812E+02 0.183E+02   0.984E+00 -.128E+00 -.238E+01   0.189E-02 0.500E-03 0.222E-02
   0.113E+01 0.117E+02 0.465E+01   -.889E+00 -.115E+02 -.587E+01   0.288E+00 -.112E+01 0.360E+00   -.173E-02 -.145E-03 -.164E-03
   -.900E+01 -.744E+02 0.222E+02   0.924E+01 0.739E+02 -.198E+02   -.410E-01 0.610E+00 -.637E+00   -.131E-02 -.773E-03 -.371E-02
   -.245E+02 -.113E+01 -.300E+02   0.239E+02 0.318E+01 0.292E+02   0.677E+00 0.153E+01 0.841E+00   0.169E-02 -.680E-03 -.106E-02
   -.193E+02 0.639E+02 0.168E+02   0.188E+02 -.627E+02 -.171E+02   -.139E-01 -.160E+01 0.134E+01   0.335E-02 0.145E-03 0.176E-03
   0.308E+02 0.502E+02 0.172E+02   -.318E+02 -.504E+02 -.165E+02   -.386E+00 -.532E+00 0.591E+00   0.433E-02 0.100E-02 -.400E-02
   0.115E+01 -.386E+02 -.127E+02   -.979E+00 0.402E+02 0.132E+02   -.543E+00 -.476E+00 0.668E+00   -.317E-02 0.514E-03 0.289E-02
   -.175E+02 0.723E+02 0.453E+02   0.186E+02 -.720E+02 -.467E+02   -.677E+00 0.234E+00 -.451E+00   -.369E-02 0.620E-03 -.236E-02
 -----------------------------------------------------------------------------------------------
   0.102E+01 -.522E+01 0.117E+01   0.533E-13 -.711E-13 0.711E-14   -.101E+01 0.523E+01 -.118E+01   -.226E-02 -.661E-03 0.398E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.27627      4.34982      5.82751         0.119150      0.091602      0.381336
      5.25616      1.76487      5.62489         0.918583     -1.008914     -0.574097
      4.94687      1.28813      2.31390         0.161364      0.848722     -0.572089
      2.49055      0.53305      2.76560        -1.346586     -2.483204     -2.894946
      0.39695      0.11404      0.28329        -0.127283     -0.079580      1.073710
      0.12938      6.36852      3.46371         2.076031     -0.482005      1.813095
      1.98665      4.69305      1.62057        -0.594860     -0.579167     -0.092933
      3.76932      0.01099      0.26439        -0.680969      0.662554      0.506586
      5.17393      4.53457      1.87523         0.544326     -0.289779     -2.318414
      6.43826      3.08034      3.62787         0.528482     -0.906748     -0.864936
      2.19052      1.40377      4.99784         0.193750      0.186507      1.816667
      3.18032      2.89487      3.13078         0.070513      3.579803      0.065412
      3.70352      3.53930      6.22578        -0.510280     -0.368012      1.054570
      4.34059      5.58377      4.17039        -1.366677     -0.767433      1.241960
      1.18641      2.35444      0.90564        -0.373611      1.082389      1.239415
      2.01715      4.79823      4.93344         0.395169      0.521145     -1.875973
 -----------------------------------------------------------------------------------
    total drift:                                0.007102      0.007880     -0.000637


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.41888756 eV

  energy  without entropy=     -176.42687224  energy(sigma->0) =     -176.42154912
 
 d Force =-0.5493365E-01[-0.622E-01,-0.477E-01]  d Energy =-0.5487086E-01-0.628E-04
 d Force =-0.7821715E+00[-0.833E+00,-0.732E+00]  d Ewald  =-0.7821386E+00-0.329E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0180

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.418888  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.867758 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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.029 BETA=-1.035
     LOOP+:  cpu time    3.47: real time    3.49


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.35: 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  :  1616
 total energy-change (2. order) : 0.5032600E-01  (-0.1107202E-03)
 number of electron     111.9999895 magnetization 
 augmentation part       25.2595649 magnetization 

 Broyden mixing:
  rms(total) = 0.26698E-02    rms(broyden)= 0.26653E-02
  rms(prec ) = 0.28820E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6488.01100013
  -Hartree energ DENC   =      -988.62561211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12511857
  PAW double counting   =     15350.58085078   -14498.64569166
  entropy T*S    EENTRO =         0.00872340
  eigenvalues    EBANDS =      -260.88184861
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.36856645 eV

  energy without entropy =     -176.37728984  energy(sigma->0) =     -176.37147424


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2975986E-03  (-0.3257107E-03)
 number of electron     111.9999895 magnetization 
 augmentation part       25.2595918 magnetization 

 Broyden mixing:
  rms(total) = 0.20628E-02    rms(broyden)= 0.20612E-02
  rms(prec ) = 0.21936E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3242
  1.3242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6488.01100013
  -Hartree energ DENC   =      -988.62635339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12520024
  PAW double counting   =     15350.29773988   -14498.36298071
  entropy T*S    EENTRO =         0.00871854
  eigenvalues    EBANDS =      -260.88091846
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.36886404 eV

  energy without entropy =     -176.37758259  energy(sigma->0) =     -176.37177023


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




----------------------------------------- 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    0.32: 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  :   789
 total energy-change (2. order) : 0.6004305E-05  (-0.7258730E-05)
 number of electron     111.9999895 magnetization 
 augmentation part       25.2595918 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6488.01100013
  -Hartree energ DENC   =      -988.62501632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12531600
  PAW double counting   =     15349.97743538   -14498.04318148
  entropy T*S    EENTRO =         0.00871785
  eigenvalues    EBANDS =      -260.88162782
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.36885804 eV

  energy without entropy =     -176.37757589  energy(sigma->0) =     -176.37176399


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




 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 -36.2243       2 -36.5766       3 -36.5419       4 -36.2245       5 -33.8584
       6 -33.8477       7 -33.9454       8 -34.1815       9 -34.7569      10 -35.0983
      11 -34.6366      12 -34.3844      13 -38.8057      14 -38.7213      15 -38.7533
      16 -38.9479
 
 
 
 E-fermi :   6.3185     XC(G=0): -12.6515     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7276      2.00000
      2     -24.5920      2.00000
      3     -24.5230      2.00000
      4     -24.4836      2.00000
      5     -24.4548      2.00000
      6     -24.4027      2.00000
      7     -24.3239      2.00000
      8     -24.2593      2.00000
      9     -24.1832      2.00000
     10     -24.1610      2.00000
     11     -24.1032      2.00000
     12     -23.9079      2.00000
     13      -1.3794      2.00000
     14       1.2321      2.00000
     15       1.3734      2.00000
     16       1.7130      2.00000
     17       1.7563      2.00000
     18       1.8442      2.00000
     19       1.9082      2.00000
     20       2.1856      2.00000
     21       2.2496      2.00000
     22       2.3399      2.00000
     23       2.4102      2.00000
     24       2.6276      2.00000
     25       2.6797      2.00000
     26       2.8804      2.00000
     27       2.9699      2.00000
     28       3.0827      2.00000
     29       3.1951      2.00000
     30       3.3326      2.00000
     31       3.3604      2.00000
     32       3.4861      2.00000
     33       3.6142      2.00000
     34       3.6768      2.00000
     35       3.7354      2.00000
     36       3.8168      2.00000
     37       3.9430      2.00000
     38       4.0412      2.00000
     39       4.1924      2.00000
     40       4.2842      2.00000
     41       4.3397      2.00000
     42       4.5163      2.00000
     43       4.7381      2.00000
     44       4.8512      2.00000
     45       4.9558      2.00000
     46       4.9840      2.00000
     47       5.1581      2.00000
     48       5.2767      2.00000
     49       5.3215      2.00000
     50       5.4479      2.00000
     51       5.5888      2.00000
     52       5.6489      2.00000
     53       5.8094      2.00000
     54       6.0005      2.00000
     55       6.2250      2.06657
     56       6.2688      1.93343
     57       6.8811     -0.00000
     58       6.9570     -0.00000
     59       7.1817     -0.00000
     60       7.3174     -0.00000
     61       7.5207     -0.00000
     62       7.5875     -0.00000
     63       7.7965     -0.00000
     64       7.8991     -0.00000
     65       7.9466     -0.00000
     66       7.9864     -0.00000
     67       8.0573     -0.00000
     68       8.1698     -0.00000
     69       8.2582      0.00000
     70       8.4282      0.00000
     71       8.4571      0.00000
     72       8.6919      0.00000
     73       8.9632      0.00000
     74       9.0370      0.00000
     75       9.1382      0.00000
     76       9.2543      0.00000
     77       9.2838      0.00000
     78       9.4927      0.00000
     79       9.6289      0.00000
     80       9.6854      0.00000
     81       9.7718      0.00000
     82       9.8222      0.00000
     83       9.8932      0.00000
     84       9.9813      0.00000
     85      10.0630      0.00000
     86      10.2515      0.00000
     87      10.3098      0.00000
     88      10.5004      0.00000
     89      10.5505      0.00000
     90      10.7072      0.00000
     91      10.9297      0.00000
     92      11.0104      0.00000
     93      11.1564      0.00000
     94      11.2047      0.00000
     95      11.2768      0.00000
     96      11.5149      0.00000
     97      11.5670      0.00000
     98      11.6564      0.00000
     99      11.8896      0.00000
    100      12.0522      0.00000
    101      12.1518      0.00000
    102      12.3047      0.00000
    103      12.6658      0.00000
    104      12.8470      0.00000
    105      13.2743      0.00000
    106      14.7786      0.00000
    107      15.1632      0.00000
    108      15.6775      0.00000
    109      16.1673      0.00000
    110      16.3593      0.00000
    111      16.5703      0.00000
    112      16.8878      0.00000
    113      17.2997      0.00000
    114      17.4568      0.00000
    115      17.6376      0.00000
    116      17.6996      0.00000
    117      18.1060      0.00000
    118      18.3403      0.00000
    119      18.9574      0.00000
    120      19.2219      0.00000
    121      19.3643      0.00000
    122      19.4667      0.00000
    123      19.6494      0.00000
    124      19.8111      0.00000
    125      19.8978      0.00000
    126      20.2620      0.00000
    127      20.3980      0.00000
    128      20.4595      0.00000
    129      20.5198      0.00000
    130      20.7141      0.00000
    131      20.7240      0.00000
    132      20.8490      0.00000
    133      21.2120      0.00000
    134      21.5630      0.00000
    135      21.7314      0.00000
    136      21.7913      0.00000
    137      22.1771      0.00000
    138      22.2591      0.00000
    139      22.3865      0.00000
    140      22.5513      0.00000
    141      22.7466      0.00000
    142      22.8172      0.00000
    143      22.9112      0.00000
    144      23.1585      0.00000
    145      23.4470      0.00000
    146      23.4882      0.00000
    147      23.6808      0.00000
    148      23.9674      0.00000
    149      24.1288      0.00000
    150      24.4838      0.00000
    151      24.7472      0.00000
    152      24.9091      0.00000
    153      24.9588      0.00000
    154      25.0434      0.00000
    155      25.5273      0.00000
    156      25.5463      0.00000
    157      25.6804      0.00000
    158      25.9393      0.00000
    159      26.1333      0.00000
    160      26.1950      0.00000
    161      26.5837      0.00000
    162      26.6982      0.00000
    163      26.9515      0.00000
    164      27.1187      0.00000
    165      27.2711      0.00000
    166      27.4992      0.00000
    167      27.6924      0.00000
    168      28.1268      0.00000
    169      28.2032      0.00000
    170      28.3669      0.00000
    171      28.4580      0.00000
    172      28.6821      0.00000
    173      28.9291      0.00000
    174      29.0436      0.00000
    175      29.3869      0.00000
    176      29.4080      0.00000
    177      29.5450      0.00000
    178      29.8699      0.00000
    179      30.0998      0.00000
    180      30.3409      0.00000
    181      30.4948      0.00000
    182      30.7871      0.00000
    183      30.9650      0.00000
    184      31.2143      0.00000
    185      31.3135      0.00000
    186      31.3663      0.00000
    187      31.5255      0.00000
    188      31.8488      0.00000
    189      31.8746      0.00000
    190      32.1679      0.00000
    191      32.4684      0.00000
    192      32.5986      0.00000
    193      32.6492      0.00000
    194      32.9189      0.00000
    195      32.9778      0.00000
    196      33.0835      0.00000
    197      33.2569      0.00000
    198      33.4092      0.00000
    199      33.5960      0.00000
    200      33.7962      0.00000
    201      33.9550      0.00000
    202      34.0310      0.00000
    203      34.1209      0.00000
    204      34.4012      0.00000
    205      34.4326      0.00000
    206      34.4920      0.00000
    207      34.6326      0.00000
    208      34.7132      0.00000
    209      34.7920      0.00000
    210      34.8425      0.00000
    211      35.0837      0.00000
    212      35.1378      0.00000
    213      35.2030      0.00000
    214      35.4976      0.00000
    215      35.5967      0.00000
    216      35.8946      0.00000
    217      35.9519      0.00000
    218      36.1669      0.00000
    219      36.2390      0.00000
    220      36.4617      0.00000
    221      36.6749      0.00000
    222      36.7380      0.00000
    223      36.9579      0.00000
    224      37.1017      0.00000
    225      37.2139      0.00000
    226      37.3083      0.00000
    227      37.4538      0.00000
    228      37.6470      0.00000
    229      37.7221      0.00000
    230      37.7741      0.00000
    231      37.9197      0.00000
    232      38.2452      0.00000
    233      38.2700      0.00000
    234      38.4257      0.00000
    235      38.5938      0.00000
    236      38.7246      0.00000
    237      38.7589      0.00000
    238      38.9238      0.00000
    239      39.1005      0.00000
    240      39.2211      0.00000
    241      39.3718      0.00000
    242      39.5155      0.00000
    243      39.6531      0.00000
    244      39.8295      0.00000
    245      40.0807      0.00000
    246      40.1170      0.00000
    247      40.2986      0.00000
    248      40.5002      0.00000
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    250      40.6973      0.00000
    251      40.8335      0.00000
    252      40.9725      0.00000
    253      41.0722      0.00000
    254      41.1437      0.00000
    255      41.3328      0.00000
    256      41.4422      0.00000
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    280      42.1838      0.00000
    281      42.2345      0.00000
    282      42.2936      0.00000
    283      42.2970      0.00000
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    300      44.2765      0.00000
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    448      63.8214      0.00000
    449      63.8436      0.00000
    450      64.0247      0.00000
    451      64.0793      0.00000
    452      64.2365      0.00000
    453      64.3496      0.00000
    454      64.4042      0.00000
    455      64.6184      0.00000
    456      64.6758      0.00000
    457      64.7944      0.00000
    458      64.8856      0.00000
    459      65.0074      0.00000
    460      65.1578      0.00000
    461      65.2968      0.00000
    462      65.4928      0.00000
    463      65.5767      0.00000
    464      65.8194      0.00000
    465      65.8987      0.00000
    466      66.0592      0.00000
    467      66.1748      0.00000
    468      66.2692      0.00000
    469      66.3312      0.00000
    470      66.4085      0.00000
    471      66.6034      0.00000
    472      66.7577      0.00000
    473      66.9166      0.00000
    474      67.2352      0.00000
    475      67.5022      0.00000
    476      67.6150      0.00000
    477      67.7570      0.00000
    478      68.1260      0.00000
    479      68.3176      0.00000
    480      68.4627      0.00000
    481      68.6221      0.00000
    482      68.8744      0.00000
    483      69.0348      0.00000
    484      69.1964      0.00000
    485      69.5960      0.00000
    486      69.6768      0.00000
    487      69.8884      0.00000
    488      69.9430      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.142   0.008  -0.010  -0.019   0.000  -7.369   0.008  -0.010
  0.008  -7.150  -0.005   0.002   0.008   0.008  -7.376  -0.005
 -0.010  -0.005  -7.160   0.004  -0.005  -0.010  -0.005  -7.387
 -0.019   0.002   0.004  -7.141   0.003  -0.019   0.002   0.004
  0.000   0.008  -0.005   0.003  -7.145   0.000   0.008  -0.005
 -7.369   0.008  -0.010  -0.019   0.000  -7.585   0.008  -0.010
  0.008  -7.376  -0.005   0.002   0.008   0.008  -7.592  -0.005
 -0.010  -0.005  -7.387   0.004  -0.005  -0.010  -0.005  -7.603
 -0.019   0.002   0.004  -7.368   0.003  -0.019   0.002   0.004
  0.000   0.008  -0.005   0.003  -7.372   0.000   0.008  -0.004
 -0.005   0.011   0.001  -0.006  -0.002  -0.005   0.011   0.001
 -0.012   0.022   0.002  -0.011  -0.004  -0.012   0.022   0.002
  0.041  -0.010  -0.032   0.001  -0.043   0.042  -0.010  -0.032
  0.001   0.028  -0.020   0.034  -0.009   0.001   0.028  -0.020
  0.041   0.001  -0.030  -0.027   0.045   0.041   0.001  -0.030
  0.054  -0.015  -0.040   0.002  -0.054   0.054  -0.015  -0.040
  0.002   0.036  -0.027   0.046  -0.010   0.002   0.036  -0.028
  0.051   0.002  -0.038  -0.036   0.058   0.052   0.002  -0.038
 total augmentation occupancy for first ion, spin component:           1
  2.595  -0.113  -0.339   0.369  -0.197  -3.753   0.122   0.442  -0.405   0.188  -0.253   0.017  -0.040   0.015  -0.066  -0.006
 -0.113   2.376  -0.082   0.348  -0.293   0.125  -3.426   0.076  -0.319   0.313  -0.074  -0.005   0.015  -0.113  -0.022   0.002
 -0.339  -0.082   2.451  -0.225   0.002   0.438   0.076  -3.567   0.252   0.023   0.097  -0.011  -0.034   0.034  -0.023   0.014
  0.369   0.348  -0.225   2.533  -0.098  -0.412  -0.328   0.244  -3.720   0.142   0.123   0.012   0.005  -0.088   0.003  -0.001
 -0.197  -0.293   0.002  -0.098   2.741   0.196   0.311   0.018   0.135  -3.825  -0.110  -0.003   0.026   0.004   0.036   0.004
 -3.753   0.125   0.438  -0.412   0.196   5.807  -0.087  -0.657   0.327  -0.174   0.387  -0.019   0.054   0.002   0.043   0.017
  0.122  -3.426   0.076  -0.328   0.311  -0.087   5.469  -0.005   0.286  -0.458   0.141   0.022  -0.013   0.094   0.012  -0.001
  0.442   0.076  -3.567   0.244   0.018  -0.657  -0.005   5.539  -0.270  -0.076  -0.051   0.013   0.012  -0.054   0.012  -0.022
 -0.405  -0.319   0.252  -3.720   0.135   0.327   0.286  -0.270   5.883  -0.292  -0.131  -0.022  -0.000   0.069  -0.042   0.000
  0.188   0.313   0.023   0.142  -3.825  -0.174  -0.458  -0.076  -0.292   5.904   0.116  -0.002  -0.041   0.039   0.004  -0.014
 -0.253  -0.074   0.097   0.123  -0.110   0.387   0.141  -0.051  -0.131   0.116   2.137  -0.093  -0.073  -0.026  -0.030   0.014
  0.017  -0.005  -0.011   0.012  -0.003  -0.019   0.022   0.013  -0.022  -0.002  -0.093   0.006  -0.003  -0.001   0.001   0.000
 -0.040   0.015  -0.034   0.005   0.026   0.054  -0.013   0.012  -0.000  -0.041  -0.073  -0.003   0.295  -0.016  -0.013  -0.033
  0.015  -0.113   0.034  -0.088   0.004   0.002   0.094  -0.054   0.069   0.039  -0.026  -0.001  -0.016   0.281   0.028   0.002
 -0.066  -0.022  -0.023   0.003   0.036   0.043   0.012   0.012  -0.042   0.004  -0.030   0.001  -0.013   0.028   0.305   0.001
 -0.006   0.002   0.014  -0.001   0.004   0.017  -0.001  -0.022   0.000  -0.014   0.014   0.000  -0.033   0.002   0.001   0.004
 -0.001   0.010   0.000   0.000   0.002  -0.000  -0.003  -0.002   0.010  -0.012  -0.002   0.000   0.003  -0.031  -0.004  -0.000
 -0.007   0.003   0.013   0.013  -0.021   0.022  -0.002  -0.022  -0.021   0.032   0.014  -0.000   0.002  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.331E+02 0.103E+03 0.230E+02   -.353E+02 -.105E+03 -.223E+02   0.226E+01 0.243E+01 -.256E+00   0.273E-02 0.539E-03 -.451E-02
   0.130E+02 -.916E+02 0.512E+02   -.120E+02 0.911E+02 -.512E+02   -.516E-01 -.531E+00 -.444E+00   0.699E-02 0.159E-02 -.519E-02
   0.251E+02 -.113E+03 -.119E+02   -.253E+02 0.112E+03 0.110E+02   0.308E+00 0.128E+01 0.161E+00   0.647E-02 0.253E-03 0.619E-02
   -.374E+02 -.745E+02 -.345E+02   0.383E+02 0.726E+02 0.321E+02   -.234E+01 -.546E+00 -.495E+00   -.446E-02 -.182E-03 0.405E-02
   0.131E+02 -.628E+02 0.227E+02   -.130E+02 0.620E+02 -.204E+02   -.214E+00 0.790E+00 -.116E+01   0.923E-03 -.381E-02 -.503E-02
   0.441E+01 -.276E+02 -.379E+02   -.390E+00 0.258E+02 0.407E+02   -.166E+01 0.115E+01 -.869E+00   -.110E-02 0.283E-02 0.180E-02
   -.200E+02 0.149E+03 -.787E+02   0.188E+02 -.150E+03 0.781E+02   0.603E+00 -.144E+00 0.606E+00   -.914E-02 0.751E-03 0.358E-02
   -.368E+01 -.545E+02 0.202E+02   0.343E+01 0.529E+02 -.204E+02   -.342E+00 0.232E+01 0.738E+00   -.231E-02 0.103E-03 -.171E-02
   0.108E+02 0.813E+02 -.180E+02   -.112E+02 -.815E+02 0.181E+02   0.923E+00 -.997E-01 -.239E+01   0.480E-02 -.335E-03 0.339E-02
   0.101E+01 0.120E+02 0.486E+01   -.756E+00 -.118E+02 -.606E+01   0.348E+00 -.114E+01 0.381E+00   0.618E-03 -.197E-03 0.134E-02
   -.965E+01 -.743E+02 0.234E+02   0.988E+01 0.739E+02 -.211E+02   0.640E-01 0.537E+00 -.710E+00   -.502E-02 -.126E-03 -.292E-02
   -.243E+02 -.176E+01 -.299E+02   0.236E+02 0.388E+01 0.291E+02   0.749E+00 0.155E+01 0.873E+00   -.854E-03 -.634E-03 0.187E-02
   -.196E+02 0.647E+02 0.167E+02   0.191E+02 -.635E+02 -.170E+02   -.270E-01 -.163E+01 0.132E+01   0.104E-02 -.163E-03 -.281E-02
   0.318E+02 0.509E+02 0.174E+02   -.328E+02 -.512E+02 -.168E+02   -.499E+00 -.460E+00 0.535E+00   0.578E-02 0.653E-03 -.238E-02
   0.156E+01 -.383E+02 -.131E+02   -.136E+01 0.399E+02 0.137E+02   -.641E+00 -.485E+00 0.744E+00   -.368E-02 0.878E-04 0.412E-03
   -.179E+02 0.722E+02 0.460E+02   0.191E+02 -.719E+02 -.475E+02   -.688E+00 0.232E+00 -.469E+00   -.755E-02 -.667E-05 -.238E-02
 -----------------------------------------------------------------------------------------------
   0.122E+01 -.524E+01 0.143E+01   0.178E-13 0.114E-12 -.639E-13   -.121E+01 0.524E+01 -.143E+01   -.475E-02 0.136E-02 -.429E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.28064      4.35440      5.81729         0.033478      0.005187      0.468573
      5.25289      1.76498      5.62353         0.901277     -1.007974     -0.523427
      4.94652      1.28751      2.32186         0.064747      0.939539     -0.706868
      2.49691      0.53395      2.76864        -1.493227     -2.463790     -2.891502
      0.39417      0.11368      0.28088        -0.107071     -0.013095      1.123976
      0.12236      6.37421      3.46050         2.357559     -0.606169      1.871204
      1.98728      4.69792      1.61942        -0.587031     -0.645841     -0.066631
      3.76569      0.00563      0.26318        -0.589795      0.747562      0.530267
      5.17939      4.53231      1.87297         0.476353     -0.254959     -2.352548
      6.44034      3.08250      3.62459         0.598337     -0.968986     -0.816363
      2.18217      1.40546      5.00774         0.294257      0.128068      1.618233
      3.17522      2.89054      3.13081         0.113769      3.668514      0.119989
      3.70545      3.54086      6.23042        -0.568477     -0.381478      1.003434
      4.34426      5.57635      4.17209        -1.516053     -0.720000      1.187972
      1.18980      2.35661      0.90105        -0.448302      1.060713      1.325391
      2.01667      4.79960      4.93167         0.475772      0.519365     -1.891107
 -----------------------------------------------------------------------------------
    total drift:                                0.005596      0.006657      0.000592


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.36885804 eV

  energy  without entropy=     -176.37757589  energy(sigma->0) =     -176.37176399
 
 d Force =-0.5009334E-01[-0.571E-01,-0.431E-01]  d Energy =-0.5002952E-01-0.638E-04
 d Force =-0.9469776E+00[-0.994E+00,-0.900E+00]  d Ewald  =-0.9469622E+00-0.154E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0163

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.368858  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.817729 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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.033
     LOOP+:  cpu time    3.46: real time    3.48


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: 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) : 0.4361480E-01  (-0.1103550E-03)
 number of electron     111.9999899 magnetization 
 augmentation part       25.2611342 magnetization 

 Broyden mixing:
  rms(total) = 0.27829E-02    rms(broyden)= 0.27743E-02
  rms(prec ) = 0.34305E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6486.92498834
  -Hartree energ DENC   =      -989.60229381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11931280
  PAW double counting   =     15357.07549849   -14505.14878099
  entropy T*S    EENTRO =         0.00887823
  eigenvalues    EBANDS =      -260.94538049
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.32524925 eV

  energy without entropy =     -176.33412748  energy(sigma->0) =     -176.32820866


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




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

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.2117080E-03  (-0.2397249E-03)
 number of electron     111.9999899 magnetization 
 augmentation part       25.2611269 magnetization 

 Broyden mixing:
  rms(total) = 0.17466E-02    rms(broyden)= 0.17447E-02
  rms(prec ) = 0.22507E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3632
  1.3632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6486.92498834
  -Hartree energ DENC   =      -989.60254743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11956040
  PAW double counting   =     15357.37419574   -14505.44858392
  entropy T*S    EENTRO =         0.00888314
  eigenvalues    EBANDS =      -260.94399021
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.32546096 eV

  energy without entropy =     -176.33434409  energy(sigma->0) =     -176.32842200


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: 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    0.63

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.1917437E-05  (-0.6397503E-05)
 number of electron     111.9999899 magnetization 
 augmentation part       25.2611269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6486.92498834
  -Hartree energ DENC   =      -989.59738552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11984335
  PAW double counting   =     15357.47963918   -14505.55506047
  entropy T*S    EENTRO =         0.00888293
  eigenvalues    EBANDS =      -260.94783393
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.32545904 eV

  energy without entropy =     -176.33434196  energy(sigma->0) =     -176.32842001


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




 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 -36.2186       2 -36.5795       3 -36.5372       4 -36.2302       5 -33.8550
       6 -33.8486       7 -33.9535       8 -34.1801       9 -34.7630      10 -35.0871
      11 -34.6330      12 -34.3908      13 -38.8044      14 -38.7178      15 -38.7478
      16 -38.9476
 
 
 
 E-fermi :   6.3120     XC(G=0): -12.6512     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7309      2.00000
      2     -24.5936      2.00000
      3     -24.5258      2.00000
      4     -24.4852      2.00000
      5     -24.4582      2.00000
      6     -24.4042      2.00000
      7     -24.3244      2.00000
      8     -24.2621      2.00000
      9     -24.1841      2.00000
     10     -24.1600      2.00000
     11     -24.1044      2.00000
     12     -23.9098      2.00000
     13      -1.3789      2.00000
     14       1.2317      2.00000
     15       1.3730      2.00000
     16       1.7142      2.00000
     17       1.7560      2.00000
     18       1.8424      2.00000
     19       1.9039      2.00000
     20       2.1826      2.00000
     21       2.2486      2.00000
     22       2.3404      2.00000
     23       2.4101      2.00000
     24       2.6283      2.00000
     25       2.6755      2.00000
     26       2.8795      2.00000
     27       2.9691      2.00000
     28       3.0760      2.00000
     29       3.1928      2.00000
     30       3.3406      2.00000
     31       3.3597      2.00000
     32       3.4842      2.00000
     33       3.6153      2.00000
     34       3.6744      2.00000
     35       3.7299      2.00000
     36       3.8234      2.00000
     37       3.9412      2.00000
     38       4.0368      2.00000
     39       4.1947      2.00000
     40       4.2832      2.00000
     41       4.3450      2.00000
     42       4.5128      2.00000
     43       4.7395      2.00000
     44       4.8504      2.00000
     45       4.9501      2.00000
     46       4.9887      2.00000
     47       5.1615      2.00000
     48       5.2828      2.00000
     49       5.3144      2.00000
     50       5.4445      2.00000
     51       5.5932      2.00000
     52       5.6511      2.00000
     53       5.8150      2.00000
     54       5.9997      2.00000
     55       6.2299      2.07054
     56       6.2627      1.92946
     57       6.8747     -0.00000
     58       6.9634     -0.00000
     59       7.1743     -0.00000
     60       7.3221     -0.00000
     61       7.5258     -0.00000
     62       7.5862     -0.00000
     63       7.7937     -0.00000
     64       7.8940     -0.00000
     65       7.9445     -0.00000
     66       8.0007     -0.00000
     67       8.0650     -0.00000
     68       8.1662     -0.00000
     69       8.2616      0.00000
     70       8.4280      0.00000
     71       8.4593      0.00000
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    488      69.9718      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.140   0.008  -0.010  -0.020   0.000  -7.367   0.008  -0.010
  0.008  -7.148  -0.006   0.002   0.009   0.008  -7.374  -0.006
 -0.010  -0.006  -7.158   0.004  -0.005  -0.010  -0.006  -7.385
 -0.020   0.002   0.004  -7.140   0.003  -0.020   0.002   0.004
  0.000   0.009  -0.005   0.003  -7.144   0.000   0.009  -0.005
 -7.367   0.008  -0.010  -0.020   0.000  -7.584   0.008  -0.010
  0.008  -7.374  -0.006   0.002   0.009   0.008  -7.591  -0.005
 -0.010  -0.006  -7.385   0.004  -0.005  -0.010  -0.005  -7.601
 -0.020   0.002   0.004  -7.366   0.003  -0.020   0.002   0.004
  0.000   0.009  -0.005   0.003  -7.370   0.000   0.008  -0.005
 -0.005   0.011   0.001  -0.006  -0.002  -0.005   0.012   0.001
 -0.012   0.022   0.002  -0.011  -0.004  -0.012   0.023   0.001
  0.043  -0.011  -0.033   0.002  -0.044   0.043  -0.011  -0.033
  0.002   0.029  -0.022   0.036  -0.009   0.002   0.029  -0.022
  0.042   0.002  -0.031  -0.029   0.047   0.042   0.002  -0.031
  0.056  -0.017  -0.041   0.002  -0.056   0.057  -0.017  -0.042
  0.002   0.038  -0.030   0.048  -0.011   0.002   0.038  -0.030
  0.053   0.002  -0.040  -0.039   0.061   0.053   0.002  -0.040
 total augmentation occupancy for first ion, spin component:           1
  2.616  -0.111  -0.337   0.378  -0.203  -3.780   0.121   0.440  -0.414   0.194  -0.252   0.017  -0.042   0.014  -0.067  -0.007
 -0.111   2.391  -0.086   0.345  -0.297   0.124  -3.443   0.080  -0.316   0.316  -0.068  -0.005   0.017  -0.118  -0.022   0.003
 -0.337  -0.086   2.473  -0.229   0.007   0.436   0.080  -3.594   0.257   0.018   0.094  -0.010  -0.033   0.035  -0.023   0.014
  0.378   0.345  -0.229   2.551  -0.092  -0.421  -0.326   0.248  -3.745   0.135   0.122   0.013   0.004  -0.090   0.003  -0.001
 -0.203  -0.297   0.007  -0.092   2.755   0.202   0.314   0.013   0.128  -3.844  -0.110  -0.003   0.028   0.004   0.037   0.004
 -3.780   0.124   0.436  -0.421   0.202   5.841  -0.087  -0.654   0.335  -0.181   0.384  -0.019   0.055   0.004   0.044   0.018
  0.121  -3.443   0.080  -0.326   0.314  -0.087   5.493  -0.009   0.284  -0.460   0.137   0.023  -0.015   0.098   0.015  -0.002
  0.440   0.080  -3.594   0.248   0.013  -0.654  -0.009   5.571  -0.273  -0.073  -0.048   0.012   0.012  -0.056   0.012  -0.023
 -0.414  -0.316   0.257  -3.745   0.128   0.335   0.284  -0.273   5.915  -0.284  -0.128  -0.022   0.002   0.069  -0.044   0.000
  0.194   0.316   0.018   0.135  -3.844  -0.181  -0.460  -0.073  -0.284   5.929   0.117  -0.002  -0.045   0.038   0.004  -0.014
 -0.252  -0.068   0.094   0.122  -0.110   0.384   0.137  -0.048  -0.128   0.117   2.138  -0.093  -0.071  -0.028  -0.030   0.014
  0.017  -0.005  -0.010   0.013  -0.003  -0.019   0.023   0.012  -0.022  -0.002  -0.093   0.006  -0.003  -0.001   0.001   0.000
 -0.042   0.017  -0.033   0.004   0.028   0.055  -0.015   0.012   0.002  -0.045  -0.071  -0.003   0.296  -0.017  -0.013  -0.033
  0.014  -0.118   0.035  -0.090   0.004   0.004   0.098  -0.056   0.069   0.038  -0.028  -0.001  -0.017   0.282   0.028   0.002
 -0.067  -0.022  -0.023   0.003   0.037   0.044   0.015   0.012  -0.044   0.004  -0.030   0.001  -0.013   0.028   0.306   0.001
 -0.007   0.003   0.014  -0.001   0.004   0.018  -0.002  -0.023   0.000  -0.014   0.014   0.000  -0.033   0.002   0.001   0.004
 -0.001   0.011   0.001  -0.000   0.002  -0.000  -0.004  -0.003   0.011  -0.012  -0.003   0.000   0.003  -0.031  -0.004  -0.000
 -0.007   0.003   0.014   0.014  -0.022   0.023  -0.002  -0.023  -0.023   0.034   0.014  -0.000   0.001  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.332E+02 0.104E+03 0.225E+02   -.356E+02 -.106E+03 -.217E+02   0.231E+01 0.239E+01 -.259E+00   0.455E-02 0.243E-02 -.622E-02
   0.135E+02 -.918E+02 0.503E+02   -.126E+02 0.913E+02 -.504E+02   -.837E-01 -.511E+00 -.403E+00   0.859E-02 -.886E-04 -.691E-02
   0.259E+02 -.113E+03 -.101E+02   -.263E+02 0.113E+03 0.913E+01   0.324E+00 0.128E+01 0.158E+00   0.578E-02 0.122E-02 0.701E-02
   -.365E+02 -.743E+02 -.352E+02   0.373E+02 0.723E+02 0.329E+02   -.232E+01 -.453E+00 -.606E+00   -.232E-02 0.355E-02 0.650E-02
   0.140E+02 -.636E+02 0.213E+02   -.139E+02 0.630E+02 -.190E+02   -.158E+00 0.714E+00 -.120E+01   -.421E-04 -.281E-02 -.647E-02
   0.217E+01 -.282E+02 -.371E+02   0.226E+01 0.263E+02 0.399E+02   -.183E+01 0.117E+01 -.920E+00   -.169E-02 0.924E-02 0.191E-02
   -.194E+02 0.150E+03 -.800E+02   0.182E+02 -.150E+03 0.793E+02   0.615E+00 -.123E+00 0.568E+00   -.118E-01 0.535E-02 0.888E-02
   -.534E+01 -.559E+02 0.200E+02   0.524E+01 0.544E+02 -.202E+02   -.396E+00 0.228E+01 0.722E+00   -.418E-03 0.616E-02 0.992E-03
   0.110E+02 0.816E+02 -.179E+02   -.115E+02 -.817E+02 0.179E+02   0.863E+00 -.692E-01 -.238E+01   0.562E-02 -.521E-03 0.482E-02
   0.939E+00 0.122E+02 0.503E+01   -.676E+00 -.121E+02 -.620E+01   0.403E+00 -.116E+01 0.398E+00   0.116E-03 -.250E-02 0.104E-02
   -.104E+02 -.743E+02 0.248E+02   0.106E+02 0.740E+02 -.226E+02   0.162E+00 0.476E+00 -.781E+00   -.581E-02 -.761E-03 -.563E-02
   -.241E+02 -.218E+01 -.298E+02   0.234E+02 0.436E+01 0.290E+02   0.824E+00 0.155E+01 0.902E+00   0.174E-03 -.455E-02 0.329E-02
   -.201E+02 0.656E+02 0.166E+02   0.195E+02 -.643E+02 -.170E+02   -.405E-01 -.166E+01 0.130E+01   0.120E-02 -.173E-02 -.448E-02
   0.326E+02 0.516E+02 0.178E+02   -.336E+02 -.518E+02 -.172E+02   -.609E+00 -.387E+00 0.469E+00   0.483E-02 0.272E-02 -.468E-02
   0.200E+01 -.379E+02 -.135E+02   -.178E+01 0.395E+02 0.141E+02   -.741E+00 -.490E+00 0.820E+00   -.493E-02 -.410E-02 0.992E-03
   -.183E+02 0.721E+02 0.467E+02   0.196E+02 -.719E+02 -.481E+02   -.696E+00 0.228E+00 -.482E+00   -.101E-01 0.681E-03 -.437E-02
 -----------------------------------------------------------------------------------------------
   0.140E+01 -.525E+01 0.169E+01   -.355E-14 0.853E-13 0.000E+00   -.138E+01 0.524E+01 -.169E+01   -.626E-02 0.143E-01 -.335E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.28509      4.35905      5.80710        -0.053671     -0.093655      0.558228
      5.24993      1.76469      5.62195         0.878460     -0.993227     -0.481953
      4.94619      1.28725      2.32966        -0.032414      1.019899     -0.834255
      2.50277      0.53389      2.77056        -1.620914     -2.416910     -2.862482
      0.39130      0.11332      0.27890        -0.081771      0.045548      1.166040
      0.11621      6.37975      3.45803         2.606867     -0.727623      1.922378
      1.98768      4.70260      1.61822        -0.583217     -0.705688     -0.036055
      3.76174      0.00049      0.26218        -0.495359      0.831879      0.550925
      5.18504      4.52995      1.87016         0.408878     -0.216465     -2.368905
      6.44258      3.08449      3.62108         0.665892     -1.032010     -0.769188
      2.17376      1.40721      5.01816         0.399936      0.081899      1.398983
      3.17007      2.88693      3.13088         0.158200      3.719258      0.169562
      3.70729      3.54237      6.23534        -0.622206     -0.402385      0.945979
      4.34767      5.56866      4.17407        -1.651778     -0.665141      1.121100
      1.19315      2.35903      0.89665        -0.526684      1.039333      1.416433
      2.01628      4.80110      4.92947         0.560214      0.518508     -1.898256
 -----------------------------------------------------------------------------------
    total drift:                                0.010432      0.003218     -0.001467


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.32545904 eV

  energy  without entropy=     -176.33434196  energy(sigma->0) =     -176.32842001
 
 d Force =-0.4345102E-01[-0.502E-01,-0.367E-01]  d Energy =-0.4339900E-01-0.520E-04
 d Force =-0.1086016E+01[-0.113E+01,-0.104E+01]  d Ewald  =-0.1086012E+01-0.437E-05


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0141

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.325459  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.774330 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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.029
     LOOP+:  cpu time    3.46: real time    3.47


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: real time    1.34
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.39

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.3530737E-01  (-0.2091761E-03)
 number of electron     111.9999902 magnetization 
 augmentation part       25.2625789 magnetization 

 Broyden mixing:
  rms(total) = 0.25086E-02    rms(broyden)= 0.25033E-02
  rms(prec ) = 0.33529E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6485.72856021
  -Hartree energ DENC   =      -990.71485136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11280964
  PAW double counting   =     15366.31304865   -14514.39961527
  entropy T*S    EENTRO =         0.00861062
  eigenvalues    EBANDS =      -260.98710684
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.29015358 eV

  energy without entropy =     -176.29876420  energy(sigma->0) =     -176.29302379


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




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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3338744E-03  (-0.3583157E-03)
 number of electron     111.9999902 magnetization 
 augmentation part       25.2624789 magnetization 

 Broyden mixing:
  rms(total) = 0.19630E-02    rms(broyden)= 0.19610E-02
  rms(prec ) = 0.29891E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  0.8113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6485.72856021
  -Hartree energ DENC   =      -990.71770979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11292413
  PAW double counting   =     15366.01016910   -14514.09706850
  entropy T*S    EENTRO =         0.00862795
  eigenvalues    EBANDS =      -260.98415234
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.29048746 eV

  energy without entropy =     -176.29911541  energy(sigma->0) =     -176.29336344


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    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    0.64

 eigenvalue-minimisations  :   799
 total energy-change (2. order) : 0.2944704E-05  (-0.8270060E-05)
 number of electron     111.9999902 magnetization 
 augmentation part       25.2624789 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6485.72856021
  -Hartree energ DENC   =      -990.71463152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11301398
  PAW double counting   =     15365.89177723   -14513.97903251
  entropy T*S    EENTRO =         0.00862330
  eigenvalues    EBANDS =      -260.98677728
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.29048451 eV

  energy without entropy =     -176.29910781  energy(sigma->0) =     -176.29335895


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




 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 -36.2141       2 -36.5822       3 -36.5332       4 -36.2370       5 -33.8523
       6 -33.8498       7 -33.9593       8 -34.1771       9 -34.7692      10 -35.0769
      11 -34.6312      12 -34.3973      13 -38.8021      14 -38.7144      15 -38.7399
      16 -38.9469
 
 
 
 E-fermi :   6.3073     XC(G=0): -12.6509     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7335      2.00000
      2     -24.5941      2.00000
      3     -24.5274      2.00000
      4     -24.4868      2.00000
      5     -24.4604      2.00000
      6     -24.4056      2.00000
      7     -24.3249      2.00000
      8     -24.2645      2.00000
      9     -24.1854      2.00000
     10     -24.1572      2.00000
     11     -24.1053      2.00000
     12     -23.9110      2.00000
     13      -1.3786      2.00000
     14       1.2314      2.00000
     15       1.3730      2.00000
     16       1.7149      2.00000
     17       1.7555      2.00000
     18       1.8404      2.00000
     19       1.9000      2.00000
     20       2.1799      2.00000
     21       2.2476      2.00000
     22       2.3416      2.00000
     23       2.4105      2.00000
     24       2.6290      2.00000
     25       2.6713      2.00000
     26       2.8784      2.00000
     27       2.9687      2.00000
     28       3.0684      2.00000
     29       3.1899      2.00000
     30       3.3499      2.00000
     31       3.3598      2.00000
     32       3.4812      2.00000
     33       3.6183      2.00000
     34       3.6728      2.00000
     35       3.7255      2.00000
     36       3.8289      2.00000
     37       3.9381      2.00000
     38       4.0355      2.00000
     39       4.1976      2.00000
     40       4.2835      2.00000
     41       4.3497      2.00000
     42       4.5099      2.00000
     43       4.7402      2.00000
     44       4.8483      2.00000
     45       4.9457      2.00000
     46       4.9935      2.00000
     47       5.1646      2.00000
     48       5.2847      2.00000
     49       5.3119      2.00000
     50       5.4405      2.00000
     51       5.5969      2.00000
     52       5.6540      2.00000
     53       5.8209      2.00000
     54       5.9987      2.00000
     55       6.2341      2.06085
     56       6.2570      1.93915
     57       6.8682     -0.00000
     58       6.9726     -0.00000
     59       7.1659     -0.00000
     60       7.3281     -0.00000
     61       7.5305     -0.00000
     62       7.5853     -0.00000
     63       7.7887     -0.00000
     64       7.8862     -0.00000
     65       7.9441     -0.00000
     66       8.0148     -0.00000
     67       8.0716     -0.00000
     68       8.1641     -0.00000
     69       8.2651      0.00000
     70       8.4289      0.00000
     71       8.4624      0.00000
     72       8.6752      0.00000
     73       8.9617      0.00000
     74       9.0715      0.00000
     75       9.1246      0.00000
     76       9.2386      0.00000
     77       9.2789      0.00000
     78       9.4949      0.00000
     79       9.6227      0.00000
     80       9.6889      0.00000
     81       9.7727      0.00000
     82       9.8263      0.00000
     83       9.8916      0.00000
     84       9.9975      0.00000
     85      10.0586      0.00000
     86      10.2614      0.00000
     87      10.3020      0.00000
     88      10.5124      0.00000
     89      10.5358      0.00000
     90      10.6996      0.00000
     91      10.9124      0.00000
     92      11.0230      0.00000
     93      11.1358      0.00000
     94      11.2096      0.00000
     95      11.2772      0.00000
     96      11.5378      0.00000
     97      11.5795      0.00000
     98      11.6430      0.00000
     99      11.8864      0.00000
    100      12.0621      0.00000
    101      12.1724      0.00000
    102      12.3147      0.00000
    103      12.6580      0.00000
    104      12.8342      0.00000
    105      13.2696      0.00000
    106      14.7636      0.00000
    107      15.1689      0.00000
    108      15.6895      0.00000
    109      16.1531      0.00000
    110      16.3638      0.00000
    111      16.5578      0.00000
    112      16.8845      0.00000
    113      17.3154      0.00000
    114      17.4336      0.00000
    115      17.6497      0.00000
    116      17.7100      0.00000
    117      18.1048      0.00000
    118      18.3482      0.00000
    119      18.9458      0.00000
    120      19.1977      0.00000
    121      19.3609      0.00000
    122      19.4814      0.00000
    123      19.6394      0.00000
    124      19.8610      0.00000
    125      19.9247      0.00000
    126      20.2467      0.00000
    127      20.3943      0.00000
    128      20.4568      0.00000
    129      20.5343      0.00000
    130      20.6888      0.00000
    131      20.7089      0.00000
    132      20.8511      0.00000
    133      21.2422      0.00000
    134      21.5480      0.00000
    135      21.7280      0.00000
    136      21.7981      0.00000
    137      22.1754      0.00000
    138      22.2644      0.00000
    139      22.3596      0.00000
    140      22.5794      0.00000
    141      22.7517      0.00000
    142      22.8382      0.00000
    143      22.9132      0.00000
    144      23.1365      0.00000
    145      23.4434      0.00000
    146      23.4667      0.00000
    147      23.6728      0.00000
    148      23.9904      0.00000
    149      24.1278      0.00000
    150      24.4835      0.00000
    151      24.7842      0.00000
    152      24.9327      0.00000
    153      24.9822      0.00000
    154      25.0299      0.00000
    155      25.5128      0.00000
    156      25.5417      0.00000
    157      25.6671      0.00000
    158      25.9321      0.00000
    159      26.1322      0.00000
    160      26.1737      0.00000
    161      26.5961      0.00000
    162      26.7048      0.00000
    163      26.9408      0.00000
    164      27.1191      0.00000
    165      27.2576      0.00000
    166      27.5180      0.00000
    167      27.6731      0.00000
    168      28.1306      0.00000
    169      28.1645      0.00000
    170      28.3630      0.00000
    171      28.4575      0.00000
    172      28.7191      0.00000
    173      28.9584      0.00000
    174      29.0273      0.00000
    175      29.3890      0.00000
    176      29.4115      0.00000
    177      29.5325      0.00000
    178      29.9059      0.00000
    179      30.1156      0.00000
    180      30.3485      0.00000
    181      30.5047      0.00000
    182      30.7663      0.00000
    183      30.9527      0.00000
    184      31.2226      0.00000
    185      31.3203      0.00000
    186      31.3923      0.00000
    187      31.5629      0.00000
    188      31.8769      0.00000
    189      31.8842      0.00000
    190      32.1632      0.00000
    191      32.4551      0.00000
    192      32.5694      0.00000
    193      32.6528      0.00000
    194      32.8957      0.00000
    195      32.9945      0.00000
    196      33.1155      0.00000
    197      33.2685      0.00000
    198      33.3944      0.00000
    199      33.5658      0.00000
    200      33.8119      0.00000
    201      33.9135      0.00000
    202      34.0416      0.00000
    203      34.1043      0.00000
    204      34.4002      0.00000
    205      34.4546      0.00000
    206      34.4914      0.00000
    207      34.6442      0.00000
    208      34.7241      0.00000
    209      34.7982      0.00000
    210      34.8563      0.00000
    211      35.0827      0.00000
    212      35.1334      0.00000
    213      35.2198      0.00000
    214      35.5296      0.00000
    215      35.5817      0.00000
    216      35.8747      0.00000
    217      35.9633      0.00000
    218      36.1761      0.00000
    219      36.2453      0.00000
    220      36.4397      0.00000
    221      36.6754      0.00000
    222      36.7110      0.00000
    223      36.9310      0.00000
    224      37.0688      0.00000
    225      37.1738      0.00000
    226      37.3229      0.00000
    227      37.4729      0.00000
    228      37.6426      0.00000
    229      37.7008      0.00000
    230      37.7920      0.00000
    231      37.9152      0.00000
    232      38.2254      0.00000
    233      38.3237      0.00000
    234      38.4395      0.00000
    235      38.5959      0.00000
    236      38.7442      0.00000
    237      38.7575      0.00000
    238      38.9192      0.00000
    239      39.0713      0.00000
    240      39.2152      0.00000
    241      39.3919      0.00000
    242      39.5295      0.00000
    243      39.7076      0.00000
    244      39.8677      0.00000
    245      40.1094      0.00000
    246      40.1407      0.00000
    247      40.2791      0.00000
    248      40.4655      0.00000
    249      40.6287      0.00000
    250      40.6806      0.00000
    251      40.8420      0.00000
    252      40.9913      0.00000
    253      41.0813      0.00000
    254      41.1491      0.00000
    255      41.3081      0.00000
    256      41.4354      0.00000
    257      41.4860      0.00000
    258      41.5106      0.00000
    259      41.5510      0.00000
    260      41.6168      0.00000
    261      41.6516      0.00000
    262      41.6694      0.00000
    263      41.6953      0.00000
    264      41.7320      0.00000
    265      41.7580      0.00000
    266      41.7763      0.00000
    267      41.8107      0.00000
    268      41.8207      0.00000
    269      41.8317      0.00000
    270      41.8777      0.00000
    271      41.9144      0.00000
    272      41.9220      0.00000
    273      41.9674      0.00000
    274      41.9880      0.00000
    275      42.0273      0.00000
    276      42.0463      0.00000
    277      42.0516      0.00000
    278      42.0814      0.00000
    279      42.1150      0.00000
    280      42.1753      0.00000
    281      42.2256      0.00000
    282      42.2851      0.00000
    283      42.2991      0.00000
    284      42.3433      0.00000
    285      42.3658      0.00000
    286      42.4295      0.00000
    287      42.5090      0.00000
    288      42.5759      0.00000
    289      42.6104      0.00000
    290      42.7081      0.00000
    291      42.8492      0.00000
    292      43.0043      0.00000
    293      43.0968      0.00000
    294      43.1425      0.00000
    295      43.3032      0.00000
    296      43.6560      0.00000
    297      43.6839      0.00000
    298      43.8420      0.00000
    299      44.0119      0.00000
    300      44.2779      0.00000
    301      44.3255      0.00000
    302      44.5632      0.00000
    303      44.6633      0.00000
    304      44.8030      0.00000
    305      44.8374      0.00000
    306      45.0508      0.00000
    307      45.1947      0.00000
    308      45.4622      0.00000
    309      45.5835      0.00000
    310      45.8724      0.00000
    311      46.0052      0.00000
    312      46.1232      0.00000
    313      46.2262      0.00000
    314      46.3649      0.00000
    315      46.5626      0.00000
    316      46.7503      0.00000
    317      46.8415      0.00000
    318      46.9093      0.00000
    319      47.0042      0.00000
    320      47.2395      0.00000
    321      47.3673      0.00000
    322      47.4161      0.00000
    323      47.4649      0.00000
    324      47.5362      0.00000
    325      47.5883      0.00000
    326      47.6356      0.00000
    327      47.6799      0.00000
    328      47.7230      0.00000
    329      47.8300      0.00000
    330      47.8621      0.00000
    331      47.8931      0.00000
    332      47.9486      0.00000
    333      47.9803      0.00000
    334      48.0374      0.00000
    335      48.1040      0.00000
    336      48.2469      0.00000
    337      48.3950      0.00000
    338      48.4676      0.00000
    339      48.5983      0.00000
    340      48.7665      0.00000
    341      48.9233      0.00000
    342      49.1532      0.00000
    343      49.2681      0.00000
    344      49.3882      0.00000
    345      49.5270      0.00000
    346      49.7241      0.00000
    347      49.8464      0.00000
    348      50.0899      0.00000
    349      50.2227      0.00000
    350      50.3495      0.00000
    351      50.5473      0.00000
    352      50.5908      0.00000
    353      50.8340      0.00000
    354      51.0326      0.00000
    355      51.1601      0.00000
    356      51.3724      0.00000
    357      51.5866      0.00000
    358      51.7108      0.00000
    359      51.7463      0.00000
    360      51.8692      0.00000
    361      51.9906      0.00000
    362      52.1109      0.00000
    363      52.3327      0.00000
    364      52.5337      0.00000
    365      52.6763      0.00000
    366      52.8353      0.00000
    367      52.8501      0.00000
    368      53.0312      0.00000
    369      53.1688      0.00000
    370      53.2793      0.00000
    371      53.4268      0.00000
    372      53.5316      0.00000
    373      53.6564      0.00000
    374      53.7251      0.00000
    375      53.8095      0.00000
    376      53.9499      0.00000
    377      54.0703      0.00000
    378      54.2691      0.00000
    379      54.4563      0.00000
    380      54.5991      0.00000
    381      54.7087      0.00000
    382      54.8260      0.00000
    383      54.9534      0.00000
    384      55.1484      0.00000
    385      55.2888      0.00000
    386      55.4981      0.00000
    387      55.5459      0.00000
    388      55.5876      0.00000
    389      55.7643      0.00000
    390      56.0115      0.00000
    391      56.0822      0.00000
    392      56.1402      0.00000
    393      56.5102      0.00000
    394      56.5889      0.00000
    395      56.7204      0.00000
    396      56.8436      0.00000
    397      57.0609      0.00000
    398      57.1337      0.00000
    399      57.2417      0.00000
    400      57.4162      0.00000
    401      57.5498      0.00000
    402      57.6752      0.00000
    403      57.8679      0.00000
    404      57.9318      0.00000
    405      57.9864      0.00000
    406      58.1938      0.00000
    407      58.2718      0.00000
    408      58.5464      0.00000
    409      58.5740      0.00000
    410      58.6277      0.00000
    411      58.6910      0.00000
    412      58.9559      0.00000
    413      59.0062      0.00000
    414      59.0993      0.00000
    415      59.2767      0.00000
    416      59.3872      0.00000
    417      59.5257      0.00000
    418      59.6518      0.00000
    419      59.7821      0.00000
    420      59.9435      0.00000
    421      60.1092      0.00000
    422      60.1409      0.00000
    423      60.2140      0.00000
    424      60.3949      0.00000
    425      60.5677      0.00000
    426      60.7545      0.00000
    427      60.7909      0.00000
    428      60.8750      0.00000
    429      60.9362      0.00000
    430      61.3931      0.00000
    431      61.5232      0.00000
    432      61.5762      0.00000
    433      61.6732      0.00000
    434      61.8439      0.00000
    435      61.9752      0.00000
    436      62.0457      0.00000
    437      62.1568      0.00000
    438      62.3173      0.00000
    439      62.5312      0.00000
    440      62.5536      0.00000
    441      62.7951      0.00000
    442      62.9955      0.00000
    443      63.1859      0.00000
    444      63.3144      0.00000
    445      63.4561      0.00000
    446      63.5982      0.00000
    447      63.6719      0.00000
    448      63.8077      0.00000
    449      63.8330      0.00000
    450      64.0563      0.00000
    451      64.0862      0.00000
    452      64.2168      0.00000
    453      64.3464      0.00000
    454      64.3851      0.00000
    455      64.6214      0.00000
    456      64.6714      0.00000
    457      64.7850      0.00000
    458      64.8903      0.00000
    459      65.0161      0.00000
    460      65.1557      0.00000
    461      65.3020      0.00000
    462      65.4766      0.00000
    463      65.5827      0.00000
    464      65.8004      0.00000
    465      65.8701      0.00000
    466      66.0437      0.00000
    467      66.1591      0.00000
    468      66.2547      0.00000
    469      66.3252      0.00000
    470      66.4406      0.00000
    471      66.5832      0.00000
    472      66.7371      0.00000
    473      66.9187      0.00000
    474      67.2861      0.00000
    475      67.5093      0.00000
    476      67.6399      0.00000
    477      67.7550      0.00000
    478      68.1263      0.00000
    479      68.3417      0.00000
    480      68.4846      0.00000
    481      68.6368      0.00000
    482      68.8928      0.00000
    483      69.0787      0.00000
    484      69.1938      0.00000
    485      69.6036      0.00000
    486      69.6953      0.00000
    487      69.8817      0.00000
    488      69.9797      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.139   0.008  -0.010  -0.020   0.000  -7.366   0.008  -0.010
  0.008  -7.146  -0.006   0.002   0.009   0.008  -7.373  -0.006
 -0.010  -0.006  -7.157   0.004  -0.005  -0.010  -0.006  -7.384
 -0.020   0.002   0.004  -7.138   0.003  -0.020   0.002   0.004
  0.000   0.009  -0.005   0.003  -7.143   0.000   0.009  -0.005
 -7.366   0.008  -0.010  -0.020   0.000  -7.582   0.008  -0.010
  0.008  -7.373  -0.006   0.002   0.009   0.008  -7.589  -0.006
 -0.010  -0.006  -7.384   0.004  -0.005  -0.010  -0.006  -7.600
 -0.020   0.002   0.004  -7.365   0.003  -0.020   0.002   0.004
  0.000   0.009  -0.005   0.003  -7.369   0.000   0.009  -0.005
 -0.005   0.012   0.001  -0.006  -0.002  -0.005   0.012   0.001
 -0.012   0.023   0.001  -0.011  -0.004  -0.012   0.023   0.001
  0.045  -0.013  -0.034   0.002  -0.045   0.045  -0.013  -0.034
  0.002   0.030  -0.023   0.038  -0.009   0.002   0.030  -0.024
  0.044   0.002  -0.032  -0.031   0.049   0.044   0.002  -0.033
  0.059  -0.019  -0.042   0.002  -0.057   0.059  -0.019  -0.043
  0.002   0.039  -0.032   0.051  -0.011   0.002   0.039  -0.033
  0.055   0.002  -0.042  -0.041   0.064   0.056   0.002  -0.042
 total augmentation occupancy for first ion, spin component:           1
  2.635  -0.110  -0.335   0.387  -0.209  -3.806   0.120   0.436  -0.422   0.201  -0.250   0.017  -0.044   0.013  -0.068  -0.007
 -0.110   2.406  -0.089   0.342  -0.300   0.123  -3.461   0.084  -0.313   0.319  -0.063  -0.006   0.018  -0.122  -0.022   0.003
 -0.335  -0.089   2.494  -0.233   0.012   0.433   0.084  -3.620   0.261   0.013   0.091  -0.010  -0.033   0.036  -0.023   0.015
  0.387   0.342  -0.233   2.568  -0.087  -0.429  -0.323   0.252  -3.770   0.128   0.121   0.013   0.004  -0.092   0.004  -0.001
 -0.209  -0.300   0.012  -0.087   2.767   0.209   0.318   0.008   0.121  -3.862  -0.111  -0.003   0.030   0.004   0.039   0.004
 -3.806   0.123   0.433  -0.429   0.209   5.872  -0.087  -0.649   0.343  -0.188   0.379  -0.018   0.057   0.007   0.046   0.019
  0.120  -3.461   0.084  -0.323   0.318  -0.087   5.517  -0.014   0.282  -0.463   0.134   0.024  -0.017   0.102   0.017  -0.002
  0.436   0.084  -3.620   0.252   0.008  -0.649  -0.014   5.602  -0.277  -0.071  -0.044   0.012   0.012  -0.058   0.012  -0.024
 -0.422  -0.313   0.261  -3.770   0.121   0.343   0.282  -0.277   5.947  -0.277  -0.126  -0.023   0.004   0.070  -0.045  -0.000
  0.201   0.319   0.013   0.128  -3.862  -0.188  -0.463  -0.071  -0.277   5.952   0.117  -0.001  -0.049   0.038   0.004  -0.014
 -0.250  -0.063   0.091   0.121  -0.111   0.379   0.134  -0.044  -0.126   0.117   2.140  -0.093  -0.069  -0.029  -0.031   0.014
  0.017  -0.006  -0.010   0.013  -0.003  -0.018   0.024   0.012  -0.023  -0.001  -0.093   0.006  -0.003  -0.001   0.001   0.000
 -0.044   0.018  -0.033   0.004   0.030   0.057  -0.017   0.012   0.004  -0.049  -0.069  -0.003   0.296  -0.019  -0.013  -0.033
  0.013  -0.122   0.036  -0.092   0.004   0.007   0.102  -0.058   0.070   0.038  -0.029  -0.001  -0.019   0.283   0.029   0.002
 -0.068  -0.022  -0.023   0.004   0.039   0.046   0.017   0.012  -0.045   0.004  -0.031   0.001  -0.013   0.029   0.307   0.001
 -0.007   0.003   0.015  -0.001   0.004   0.019  -0.002  -0.024  -0.000  -0.014   0.014   0.000  -0.033   0.002   0.001   0.004
 -0.001   0.011   0.001  -0.001   0.002  -0.001  -0.004  -0.003   0.012  -0.013  -0.003   0.000   0.003  -0.032  -0.004  -0.000
 -0.008   0.003   0.014   0.014  -0.024   0.024  -0.002  -0.024  -0.024   0.036   0.015  -0.000   0.001  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.335E+02 0.105E+03 0.221E+02   -.359E+02 -.107E+03 -.212E+02   0.235E+01 0.235E+01 -.260E+00   0.222E-02 0.506E-03 -.138E-02
   0.142E+02 -.921E+02 0.496E+02   -.132E+02 0.916E+02 -.497E+02   -.111E+00 -.486E+00 -.374E+00   0.392E-02 0.581E-03 -.236E-02
   0.267E+02 -.114E+03 -.854E+01   -.272E+02 0.114E+03 0.744E+01   0.335E+00 0.127E+01 0.149E+00   0.369E-02 -.166E-03 0.160E-02
   -.359E+02 -.743E+02 -.360E+02   0.365E+02 0.723E+02 0.339E+02   -.230E+01 -.372E+00 -.718E+00   -.207E-02 0.648E-03 0.152E-02
   0.150E+02 -.644E+02 0.200E+02   -.150E+02 0.639E+02 -.175E+02   -.105E+00 0.629E+00 -.125E+01   -.538E-03 -.244E-02 -.213E-03
   0.376E+00 -.289E+02 -.362E+02   0.440E+01 0.268E+02 0.391E+02   -.196E+01 0.119E+01 -.969E+00   -.100E-02 0.666E-03 0.899E-03
   -.188E+02 0.150E+03 -.811E+02   0.176E+02 -.151E+03 0.805E+02   0.618E+00 -.971E-01 0.537E+00   -.524E-02 -.880E-03 0.243E-02
   -.714E+01 -.573E+02 0.200E+02   0.718E+01 0.559E+02 -.202E+02   -.450E+00 0.224E+01 0.716E+00   0.178E-02 0.250E-02 0.243E-02
   0.113E+02 0.817E+02 -.179E+02   -.118E+02 -.818E+02 0.179E+02   0.803E+00 -.366E-01 -.235E+01   0.269E-02 0.894E-04 0.169E-02
   0.932E+00 0.124E+02 0.516E+01   -.655E+00 -.124E+02 -.629E+01   0.451E+00 -.118E+01 0.406E+00   -.945E-04 -.208E-03 -.941E-04
   -.112E+02 -.744E+02 0.262E+02   0.114E+02 0.740E+02 -.242E+02   0.250E+00 0.432E+00 -.848E+00   -.257E-02 -.307E-03 -.167E-02
   -.239E+02 -.242E+01 -.297E+02   0.232E+02 0.462E+01 0.290E+02   0.903E+00 0.153E+01 0.928E+00   0.189E-03 -.406E-03 0.749E-03
   -.205E+02 0.664E+02 0.166E+02   0.199E+02 -.652E+02 -.170E+02   -.554E-01 -.168E+01 0.128E+01   0.175E-03 0.336E-03 -.100E-02
   0.332E+02 0.521E+02 0.183E+02   -.343E+02 -.524E+02 -.177E+02   -.715E+00 -.312E+00 0.392E+00   0.287E-02 0.643E-03 -.262E-02
   0.248E+01 -.375E+02 -.139E+02   -.224E+01 0.390E+02 0.146E+02   -.842E+00 -.492E+00 0.894E+00   -.267E-02 -.413E-03 0.923E-03
   -.188E+02 0.721E+02 0.472E+02   0.201E+02 -.718E+02 -.486E+02   -.700E+00 0.222E+00 -.490E+00   -.505E-02 -.307E-03 -.126E-02
 -----------------------------------------------------------------------------------------------
   0.155E+01 -.522E+01 0.196E+01   0.426E-13 -.853E-13 -.213E-13   -.154E+01 0.522E+01 -.196E+01   -.169E-02 0.847E-03 0.164E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.28958      4.36374      5.79699        -0.139914     -0.203472      0.648327
      5.24728      1.76399      5.62014         0.851505     -0.965849     -0.453498
      4.94584      1.28741      2.33723        -0.127439      1.086270     -0.951606
      2.50807      0.53284      2.77136        -1.727603     -2.342992     -2.809783
      0.38836      0.11297      0.27739        -0.059376      0.092735      1.196687
      0.11107      6.38506      3.45632         2.816394     -0.840734      1.964431
      1.98784      4.70705      1.61698        -0.585457     -0.756129      0.003332
      3.75754      6.45829      0.26139        -0.400750      0.909850      0.569196
      5.19086      4.52751      1.86681         0.343285     -0.175051     -2.364494
      6.44499      3.08628      3.61736         0.728257     -1.096659     -0.724411
      2.16530      1.40899      5.02902         0.507321      0.053471      1.161060
      3.16488      2.88406      3.13098         0.205333      3.728171      0.212169
      3.70902      3.54381      6.24053        -0.671483     -0.428167      0.885632
      4.35078      5.56071      4.17631        -1.770546     -0.600777      1.040839
      1.19643      2.36171      0.89249        -0.609039      1.018435      1.514786
      2.01600      4.80273      4.92684         0.647919      0.520872     -1.897587
 -----------------------------------------------------------------------------------
    total drift:                                0.008407     -0.000026     -0.004922


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.29048451 eV

  energy  without entropy=     -176.29910781  energy(sigma->0) =     -176.29335895
 
 d Force =-0.3502354E-01[-0.415E-01,-0.286E-01]  d Energy =-0.3497452E-01-0.490E-04
 d Force =-0.1196423E+01[-0.124E+01,-0.116E+01]  d Ewald  =-0.1196428E+01 0.550E-05


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0114

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.290485  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.739355 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.024
     LOOP+:  cpu time    3.46: real time    3.48


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: real time    1.34
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.2527531E-01  (-0.2880577E-03)
 number of electron     111.9999908 magnetization 
 augmentation part       25.2634730 magnetization 

 Broyden mixing:
  rms(total) = 0.26859E-02    rms(broyden)= 0.26821E-02
  rms(prec ) = 0.31061E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6484.45177426
  -Hartree energ DENC   =      -991.95144451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10498594
  PAW double counting   =     15374.87042520   -14522.97072300
  entropy T*S    EENTRO =         0.00831810
  eigenvalues    EBANDS =      -260.99615820
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.26521215 eV

  energy without entropy =     -176.27353024  energy(sigma->0) =     -176.26798484


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2659979E-03  (-0.2906208E-03)
 number of electron     111.9999908 magnetization 
 augmentation part       25.2635972 magnetization 

 Broyden mixing:
  rms(total) = 0.20450E-02    rms(broyden)= 0.20433E-02
  rms(prec ) = 0.25396E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0161
  1.0161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6484.45177426
  -Hartree energ DENC   =      -991.94161885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10529547
  PAW double counting   =     15374.27100193   -14522.37151986
  entropy T*S    EENTRO =         0.00831261
  eigenvalues    EBANDS =      -261.00571471
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.26547814 eV

  energy without entropy =     -176.27379076  energy(sigma->0) =     -176.26824901


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




----------------------------------------- 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    0.32: 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  :   804
 total energy-change (2. order) : 0.1712851E-06  (-0.8097090E-05)
 number of electron     111.9999908 magnetization 
 augmentation part       25.2635972 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6484.45177426
  -Hartree energ DENC   =      -991.94823063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10495927
  PAW double counting   =     15374.04805532   -14522.14790558
  entropy T*S    EENTRO =         0.00831707
  eigenvalues    EBANDS =      -261.00011108
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.26547797 eV

  energy without entropy =     -176.27379504  energy(sigma->0) =     -176.26825033


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




 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 -36.2110       2 -36.5848       3 -36.5291       4 -36.2444       5 -33.8499
       6 -33.8517       7 -33.9628       8 -34.1731       9 -34.7755      10 -35.0672
      11 -34.6304      12 -34.4040      13 -38.7994      14 -38.7110      15 -38.7305
      16 -38.9464
 
 
 
 E-fermi :   6.3042     XC(G=0): -12.6507     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7355      2.00000
      2     -24.5941      2.00000
      3     -24.5282      2.00000
      4     -24.4883      2.00000
      5     -24.4613      2.00000
      6     -24.4067      2.00000
      7     -24.3257      2.00000
      8     -24.2665      2.00000
      9     -24.1869      2.00000
     10     -24.1532      2.00000
     11     -24.1059      2.00000
     12     -23.9114      2.00000
     13      -1.3785      2.00000
     14       1.2311      2.00000
     15       1.3734      2.00000
     16       1.7148      2.00000
     17       1.7550      2.00000
     18       1.8381      2.00000
     19       1.8967      2.00000
     20       2.1777      2.00000
     21       2.2468      2.00000
     22       2.3436      2.00000
     23       2.4112      2.00000
     24       2.6298      2.00000
     25       2.6672      2.00000
     26       2.8769      2.00000
     27       2.9688      2.00000
     28       3.0601      2.00000
     29       3.1865      2.00000
     30       3.3575      2.00000
     31       3.3636      2.00000
     32       3.4776      2.00000
     33       3.6229      2.00000
     34       3.6718      2.00000
     35       3.7226      2.00000
     36       3.8330      2.00000
     37       3.9344      2.00000
     38       4.0368      2.00000
     39       4.2008      2.00000
     40       4.2851      2.00000
     41       4.3534      2.00000
     42       4.5080      2.00000
     43       4.7404      2.00000
     44       4.8452      2.00000
     45       4.9424      2.00000
     46       4.9982      2.00000
     47       5.1674      2.00000
     48       5.2818      2.00000
     49       5.3143      2.00000
     50       5.4360      2.00000
     51       5.5997      2.00000
     52       5.6579      2.00000
     53       5.8266      2.00000
     54       5.9979      2.00000
     55       6.2370      2.04453
     56       6.2521      1.95547
     57       6.8622     -0.00000
     58       6.9838     -0.00000
     59       7.1570     -0.00000
     60       7.3352     -0.00000
     61       7.5348     -0.00000
     62       7.5847     -0.00000
     63       7.7816     -0.00000
     64       7.8773     -0.00000
     65       7.9441     -0.00000
     66       8.0280     -0.00000
     67       8.0762     -0.00000
     68       8.1645     -0.00000
     69       8.2681      0.00000
     70       8.4307      0.00000
     71       8.4665      0.00000
     72       8.6658      0.00000
     73       8.9590      0.00000
     74       9.0875      0.00000
     75       9.1174      0.00000
     76       9.2358      0.00000
     77       9.2758      0.00000
     78       9.4951      0.00000
     79       9.6201      0.00000
     80       9.6919      0.00000
     81       9.7719      0.00000
     82       9.8274      0.00000
     83       9.8901      0.00000
     84      10.0041      0.00000
     85      10.0590      0.00000
     86      10.2668      0.00000
     87      10.3006      0.00000
     88      10.5187      0.00000
     89      10.5297      0.00000
     90      10.6972      0.00000
     91      10.9027      0.00000
     92      11.0242      0.00000
     93      11.1234      0.00000
     94      11.2133      0.00000
     95      11.2771      0.00000
     96      11.5468      0.00000
     97      11.5836      0.00000
     98      11.6371      0.00000
     99      11.8845      0.00000
    100      12.0663      0.00000
    101      12.1824      0.00000
    102      12.3206      0.00000
    103      12.6524      0.00000
    104      12.8257      0.00000
    105      13.2670      0.00000
    106      14.7551      0.00000
    107      15.1716      0.00000
    108      15.6978      0.00000
    109      16.1483      0.00000
    110      16.3653      0.00000
    111      16.5526      0.00000
    112      16.8833      0.00000
    113      17.3245      0.00000
    114      17.4242      0.00000
    115      17.6582      0.00000
    116      17.7166      0.00000
    117      18.1054      0.00000
    118      18.3502      0.00000
    119      18.9402      0.00000
    120      19.1832      0.00000
    121      19.3576      0.00000
    122      19.4834      0.00000
    123      19.6372      0.00000
    124      19.8858      0.00000
    125      19.9396      0.00000
    126      20.2387      0.00000
    127      20.3915      0.00000
    128      20.4540      0.00000
    129      20.5413      0.00000
    130      20.6780      0.00000
    131      20.7017      0.00000
    132      20.8509      0.00000
    133      21.2542      0.00000
    134      21.5405      0.00000
    135      21.7244      0.00000
    136      21.8023      0.00000
    137      22.1739      0.00000
    138      22.2689      0.00000
    139      22.3462      0.00000
    140      22.5904      0.00000
    141      22.7503      0.00000
    142      22.8526      0.00000
    143      22.9170      0.00000
    144      23.1269      0.00000
    145      23.4341      0.00000
    146      23.4645      0.00000
    147      23.6687      0.00000
    148      24.0029      0.00000
    149      24.1265      0.00000
    150      24.4789      0.00000
    151      24.8008      0.00000
    152      24.9410      0.00000
    153      24.9870      0.00000
    154      25.0433      0.00000
    155      25.5049      0.00000
    156      25.5415      0.00000
    157      25.6592      0.00000
    158      25.9266      0.00000
    159      26.1253      0.00000
    160      26.1639      0.00000
    161      26.5992      0.00000
    162      26.7072      0.00000
    163      26.9370      0.00000
    164      27.1211      0.00000
    165      27.2478      0.00000
    166      27.5276      0.00000
    167      27.6621      0.00000
    168      28.1328      0.00000
    169      28.1454      0.00000
    170      28.3588      0.00000
    171      28.4610      0.00000
    172      28.7338      0.00000
    173      28.9619      0.00000
    174      29.0300      0.00000
    175      29.3845      0.00000
    176      29.4181      0.00000
    177      29.5256      0.00000
    178      29.9213      0.00000
    179      30.1219      0.00000
    180      30.3552      0.00000
    181      30.5099      0.00000
    182      30.7579      0.00000
    183      30.9447      0.00000
    184      31.2232      0.00000
    185      31.3236      0.00000
    186      31.4049      0.00000
    187      31.5858      0.00000
    188      31.8822      0.00000
    189      31.8919      0.00000
    190      32.1587      0.00000
    191      32.4483      0.00000
    192      32.5544      0.00000
    193      32.6537      0.00000
    194      32.8824      0.00000
    195      33.0015      0.00000
    196      33.1276      0.00000
    197      33.2776      0.00000
    198      33.3828      0.00000
    199      33.5513      0.00000
    200      33.8181      0.00000
    201      33.8974      0.00000
    202      34.0280      0.00000
    203      34.1165      0.00000
    204      34.3986      0.00000
    205      34.4638      0.00000
    206      34.4952      0.00000
    207      34.6466      0.00000
    208      34.7301      0.00000
    209      34.7972      0.00000
    210      34.8679      0.00000
    211      35.0747      0.00000
    212      35.1362      0.00000
    213      35.2277      0.00000
    214      35.5379      0.00000
    215      35.5805      0.00000
    216      35.8668      0.00000
    217      35.9686      0.00000
    218      36.1706      0.00000
    219      36.2570      0.00000
    220      36.4271      0.00000
    221      36.6714      0.00000
    222      36.6992      0.00000
    223      36.9204      0.00000
    224      37.0508      0.00000
    225      37.1544      0.00000
    226      37.3330      0.00000
    227      37.4841      0.00000
    228      37.6332      0.00000
    229      37.6922      0.00000
    230      37.8017      0.00000
    231      37.9142      0.00000
    232      38.2151      0.00000
    233      38.3538      0.00000
    234      38.4450      0.00000
    235      38.5977      0.00000
    236      38.7433      0.00000
    237      38.7701      0.00000
    238      38.9186      0.00000
    239      39.0584      0.00000
    240      39.2120      0.00000
    241      39.4019      0.00000
    242      39.5373      0.00000
    243      39.7339      0.00000
    244      39.8839      0.00000
    245      40.1197      0.00000
    246      40.1542      0.00000
    247      40.2703      0.00000
    248      40.4516      0.00000
    249      40.6326      0.00000
    250      40.6778      0.00000
    251      40.8464      0.00000
    252      40.9972      0.00000
    253      41.0848      0.00000
    254      41.1534      0.00000
    255      41.2923      0.00000
    256      41.4298      0.00000
    257      41.4838      0.00000
    258      41.5113      0.00000
    259      41.5595      0.00000
    260      41.6186      0.00000
    261      41.6535      0.00000
    262      41.6713      0.00000
    263      41.7054      0.00000
    264      41.7332      0.00000
    265      41.7555      0.00000
    266      41.7817      0.00000
    267      41.8134      0.00000
    268      41.8244      0.00000
    269      41.8383      0.00000
    270      41.8805      0.00000
    271      41.9175      0.00000
    272      41.9235      0.00000
    273      41.9707      0.00000
    274      41.9912      0.00000
    275      42.0311      0.00000
    276      42.0440      0.00000
    277      42.0530      0.00000
    278      42.0814      0.00000
    279      42.1178      0.00000
    280      42.1706      0.00000
    281      42.2225      0.00000
    282      42.2784      0.00000
    283      42.2995      0.00000
    284      42.3378      0.00000
    285      42.3644      0.00000
    286      42.4262      0.00000
    287      42.5063      0.00000
    288      42.5719      0.00000
    289      42.6080      0.00000
    290      42.7006      0.00000
    291      42.8361      0.00000
    292      43.0103      0.00000
    293      43.0998      0.00000
    294      43.1442      0.00000
    295      43.3106      0.00000
    296      43.6390      0.00000
    297      43.6942      0.00000
    298      43.8199      0.00000
    299      43.9752      0.00000
    300      44.2761      0.00000
    301      44.3316      0.00000
    302      44.5597      0.00000
    303      44.6610      0.00000
    304      44.7967      0.00000
    305      44.8299      0.00000
    306      45.0453      0.00000
    307      45.1900      0.00000
    308      45.4741      0.00000
    309      45.5726      0.00000
    310      45.8658      0.00000
    311      46.0119      0.00000
    312      46.1357      0.00000
    313      46.2343      0.00000
    314      46.3558      0.00000
    315      46.5649      0.00000
    316      46.7499      0.00000
    317      46.8381      0.00000
    318      46.9081      0.00000
    319      46.9922      0.00000
    320      47.2397      0.00000
    321      47.3705      0.00000
    322      47.4188      0.00000
    323      47.4767      0.00000
    324      47.5452      0.00000
    325      47.5950      0.00000
    326      47.6420      0.00000
    327      47.6793      0.00000
    328      47.7197      0.00000
    329      47.8264      0.00000
    330      47.8556      0.00000
    331      47.9026      0.00000
    332      47.9481      0.00000
    333      47.9758      0.00000
    334      48.0429      0.00000
    335      48.1000      0.00000
    336      48.2282      0.00000
    337      48.3941      0.00000
    338      48.4668      0.00000
    339      48.6088      0.00000
    340      48.7759      0.00000
    341      48.9317      0.00000
    342      49.1469      0.00000
    343      49.2696      0.00000
    344      49.3807      0.00000
    345      49.5306      0.00000
    346      49.7244      0.00000
    347      49.8478      0.00000
    348      50.0960      0.00000
    349      50.2382      0.00000
    350      50.3526      0.00000
    351      50.5555      0.00000
    352      50.6038      0.00000
    353      50.8475      0.00000
    354      51.0195      0.00000
    355      51.1665      0.00000
    356      51.3719      0.00000
    357      51.5993      0.00000
    358      51.7276      0.00000
    359      51.7464      0.00000
    360      51.8596      0.00000
    361      51.9938      0.00000
    362      52.1190      0.00000
    363      52.3442      0.00000
    364      52.5280      0.00000
    365      52.6909      0.00000
    366      52.8243      0.00000
    367      52.8435      0.00000
    368      53.0167      0.00000
    369      53.1775      0.00000
    370      53.2868      0.00000
    371      53.4321      0.00000
    372      53.5338      0.00000
    373      53.6395      0.00000
    374      53.7295      0.00000
    375      53.7916      0.00000
    376      53.9698      0.00000
    377      54.0650      0.00000
    378      54.2745      0.00000
    379      54.4672      0.00000
    380      54.5996      0.00000
    381      54.7043      0.00000
    382      54.8187      0.00000
    383      54.9600      0.00000
    384      55.1625      0.00000
    385      55.2898      0.00000
    386      55.5039      0.00000
    387      55.5524      0.00000
    388      55.5832      0.00000
    389      55.7514      0.00000
    390      56.0019      0.00000
    391      56.0741      0.00000
    392      56.1390      0.00000
    393      56.4983      0.00000
    394      56.5990      0.00000
    395      56.7398      0.00000
    396      56.8697      0.00000
    397      57.0572      0.00000
    398      57.1506      0.00000
    399      57.2412      0.00000
    400      57.4249      0.00000
    401      57.5459      0.00000
    402      57.6636      0.00000
    403      57.8318      0.00000
    404      57.9321      0.00000
    405      57.9948      0.00000
    406      58.1996      0.00000
    407      58.2776      0.00000
    408      58.5313      0.00000
    409      58.5775      0.00000
    410      58.6296      0.00000
    411      58.6997      0.00000
    412      58.9517      0.00000
    413      59.0228      0.00000
    414      59.0835      0.00000
    415      59.2735      0.00000
    416      59.4044      0.00000
    417      59.5267      0.00000
    418      59.6448      0.00000
    419      59.7874      0.00000
    420      59.9465      0.00000
    421      60.1004      0.00000
    422      60.1325      0.00000
    423      60.2225      0.00000
    424      60.3885      0.00000
    425      60.5594      0.00000
    426      60.7562      0.00000
    427      60.7879      0.00000
    428      60.8633      0.00000
    429      60.9387      0.00000
    430      61.3777      0.00000
    431      61.5119      0.00000
    432      61.5754      0.00000
    433      61.6718      0.00000
    434      61.8404      0.00000
    435      61.9773      0.00000
    436      62.0483      0.00000
    437      62.1622      0.00000
    438      62.3165      0.00000
    439      62.5215      0.00000
    440      62.5536      0.00000
    441      62.8003      0.00000
    442      62.9874      0.00000
    443      63.1849      0.00000
    444      63.3146      0.00000
    445      63.4511      0.00000
    446      63.6036      0.00000
    447      63.6691      0.00000
    448      63.7986      0.00000
    449      63.8232      0.00000
    450      64.0692      0.00000
    451      64.0866      0.00000
    452      64.2150      0.00000
    453      64.3340      0.00000
    454      64.3858      0.00000
    455      64.6243      0.00000
    456      64.6706      0.00000
    457      64.7792      0.00000
    458      64.8935      0.00000
    459      65.0199      0.00000
    460      65.1539      0.00000
    461      65.3015      0.00000
    462      65.4704      0.00000
    463      65.5822      0.00000
    464      65.7901      0.00000
    465      65.8555      0.00000
    466      66.0350      0.00000
    467      66.1506      0.00000
    468      66.2432      0.00000
    469      66.3305      0.00000
    470      66.4589      0.00000
    471      66.5652      0.00000
    472      66.7277      0.00000
    473      66.9208      0.00000
    474      67.3038      0.00000
    475      67.5102      0.00000
    476      67.6515      0.00000
    477      67.7575      0.00000
    478      68.1286      0.00000
    479      68.3555      0.00000
    480      68.4883      0.00000
    481      68.6481      0.00000
    482      68.8821      0.00000
    483      69.0840      0.00000
    484      69.1902      0.00000
    485      69.6376      0.00000
    486      69.7458      0.00000
    487      69.8248      0.00000
    488      70.0030      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.138   0.008  -0.010  -0.020   0.000  -7.365   0.008  -0.010
  0.008  -7.145  -0.006   0.002   0.010   0.008  -7.372  -0.006
 -0.010  -0.006  -7.156   0.004  -0.005  -0.010  -0.006  -7.382
 -0.020   0.002   0.004  -7.137   0.004  -0.020   0.002   0.004
  0.000   0.010  -0.005   0.004  -7.142   0.000   0.010  -0.005
 -7.365   0.008  -0.010  -0.020   0.000  -7.581   0.008  -0.010
  0.008  -7.372  -0.006   0.002   0.010   0.008  -7.588  -0.006
 -0.010  -0.006  -7.382   0.004  -0.005  -0.010  -0.006  -7.599
 -0.020   0.002   0.004  -7.364   0.003  -0.020   0.002   0.004
  0.000   0.010  -0.005   0.003  -7.368   0.000   0.009  -0.005
 -0.005   0.012   0.001  -0.006  -0.002  -0.005   0.012   0.001
 -0.012   0.023   0.001  -0.011  -0.004  -0.012   0.024   0.001
  0.047  -0.014  -0.035   0.002  -0.047   0.047  -0.014  -0.035
  0.002   0.032  -0.025   0.040  -0.010   0.002   0.031  -0.025
  0.045   0.002  -0.034  -0.033   0.052   0.045   0.002  -0.034
  0.061  -0.021  -0.043   0.002  -0.059   0.062  -0.020  -0.044
  0.002   0.041  -0.035   0.053  -0.012   0.002   0.041  -0.035
  0.057   0.002  -0.043  -0.044   0.067   0.058   0.002  -0.044
 total augmentation occupancy for first ion, spin component:           1
  2.654  -0.109  -0.332   0.396  -0.215  -3.830   0.120   0.432  -0.430   0.207  -0.249   0.016  -0.046   0.011  -0.068  -0.007
 -0.109   2.420  -0.092   0.338  -0.304   0.122  -3.480   0.087  -0.310   0.323  -0.058  -0.006   0.019  -0.126  -0.022   0.003
 -0.332  -0.092   2.516  -0.236   0.016   0.429   0.087  -3.647   0.264   0.009   0.088  -0.009  -0.032   0.037  -0.024   0.015
  0.396   0.338  -0.236   2.586  -0.081  -0.437  -0.321   0.256  -3.794   0.121   0.120   0.014   0.003  -0.093   0.004  -0.001
 -0.215  -0.304   0.016  -0.081   2.780   0.215   0.322   0.004   0.114  -3.880  -0.112  -0.004   0.033   0.004   0.040   0.003
 -3.830   0.122   0.429  -0.437   0.215   5.902  -0.088  -0.643   0.351  -0.195   0.375  -0.018   0.059   0.010   0.048   0.019
  0.120  -3.480   0.087  -0.321   0.322  -0.088   5.542  -0.017   0.280  -0.466   0.130   0.025  -0.019   0.106   0.019  -0.003
  0.432   0.087  -3.647   0.256   0.004  -0.643  -0.017   5.634  -0.280  -0.070  -0.039   0.011   0.012  -0.059   0.012  -0.024
 -0.430  -0.310   0.264  -3.794   0.114   0.351   0.280  -0.280   5.978  -0.269  -0.123  -0.024   0.006   0.070  -0.046  -0.000
  0.207   0.323   0.009   0.121  -3.880  -0.195  -0.466  -0.070  -0.269   5.974   0.116  -0.001  -0.052   0.038   0.003  -0.014
 -0.249  -0.058   0.088   0.120  -0.112   0.375   0.130  -0.039  -0.123   0.116   2.142  -0.093  -0.067  -0.030  -0.032   0.014
  0.016  -0.006  -0.009   0.014  -0.004  -0.018   0.025   0.011  -0.024  -0.001  -0.093   0.006  -0.004  -0.001   0.001   0.000
 -0.046   0.019  -0.032   0.003   0.033   0.059  -0.019   0.012   0.006  -0.052  -0.067  -0.004   0.296  -0.020  -0.013  -0.033
  0.011  -0.126   0.037  -0.093   0.004   0.010   0.106  -0.059   0.070   0.038  -0.030  -0.001  -0.020   0.283   0.029   0.003
 -0.068  -0.022  -0.024   0.004   0.040   0.048   0.019   0.012  -0.046   0.003  -0.032   0.001  -0.013   0.029   0.307   0.001
 -0.007   0.003   0.015  -0.001   0.003   0.019  -0.003  -0.024  -0.000  -0.014   0.014   0.000  -0.033   0.003   0.001   0.004
 -0.001   0.011   0.001  -0.001   0.002  -0.001  -0.004  -0.004   0.013  -0.013  -0.003   0.000   0.003  -0.032  -0.005  -0.000
 -0.009   0.003   0.015   0.015  -0.025   0.025  -0.003  -0.025  -0.026   0.038   0.015  -0.000   0.001  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.337E+02 0.106E+03 0.218E+02   -.363E+02 -.108E+03 -.208E+02   0.239E+01 0.231E+01 -.258E+00   -.333E-02 -.122E-02 0.441E-02
   0.148E+02 -.923E+02 0.489E+02   -.139E+02 0.919E+02 -.490E+02   -.137E+00 -.458E+00 -.355E+00   -.488E-02 -.164E-02 0.309E-02
   0.275E+02 -.114E+03 -.715E+01   -.281E+02 0.114E+03 0.597E+01   0.342E+00 0.125E+01 0.133E+00   -.220E-02 -.125E-02 -.418E-02
   -.355E+02 -.745E+02 -.369E+02   0.359E+02 0.725E+02 0.350E+02   -.227E+01 -.304E+00 -.827E+00   0.399E-02 -.161E-02 -.507E-02
   0.162E+02 -.652E+02 0.186E+02   -.162E+02 0.648E+02 -.161E+02   -.517E-01 0.538E+00 -.130E+01   -.179E-02 0.269E-02 0.682E-02
   -.925E+00 -.296E+02 -.352E+02   0.598E+01 0.274E+02 0.382E+02   -.206E+01 0.122E+01 -.101E+01   -.753E-02 0.618E-03 -.652E-02
   -.182E+02 0.151E+03 -.820E+02   0.170E+02 -.152E+03 0.815E+02   0.615E+00 -.674E-01 0.512E+00   0.858E-02 -.867E-03 -.442E-02
   -.905E+01 -.587E+02 0.201E+02   0.924E+01 0.574E+02 -.202E+02   -.495E+00 0.220E+01 0.724E+00   0.214E-02 -.176E-02 0.491E-02
   0.116E+02 0.817E+02 -.179E+02   -.121E+02 -.819E+02 0.179E+02   0.742E+00 -.130E-02 -.231E+01   -.368E-02 0.107E-02 -.131E-02
   0.994E+00 0.127E+02 0.523E+01   -.700E+00 -.126E+02 -.632E+01   0.493E+00 -.119E+01 0.409E+00   -.225E-02 -.621E-03 -.269E-02
   -.121E+02 -.744E+02 0.278E+02   0.124E+02 0.741E+02 -.260E+02   0.327E+00 0.403E+00 -.914E+00   0.409E-02 -.459E-03 0.277E-02
   -.238E+02 -.244E+01 -.298E+02   0.231E+02 0.464E+01 0.291E+02   0.983E+00 0.150E+01 0.950E+00   0.271E-02 0.156E-02 -.278E-02
   -.210E+02 0.673E+02 0.167E+02   0.204E+02 -.661E+02 -.171E+02   -.694E-01 -.170E+01 0.125E+01   -.619E-03 0.102E-02 0.351E-02
   0.337E+02 0.525E+02 0.189E+02   -.348E+02 -.528E+02 -.183E+02   -.818E+00 -.236E+00 0.308E+00   -.173E-02 0.144E-02 -.164E-03
   0.298E+01 -.370E+02 -.143E+02   -.274E+01 0.385E+02 0.150E+02   -.942E+00 -.489E+00 0.965E+00   0.141E-02 0.720E-03 0.179E-02
   -.193E+02 0.721E+02 0.475E+02   0.207E+02 -.718E+02 -.489E+02   -.699E+00 0.211E+00 -.493E+00   0.600E-02 0.207E-03 0.240E-02
 -----------------------------------------------------------------------------------------------
   0.167E+01 -.518E+01 0.222E+01   -.639E-13 -.853E-13 0.711E-14   -.166E+01 0.518E+01 -.222E+01   0.884E-03 -.115E-03 0.256E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.29407      4.36839      5.78702        -0.223776     -0.321540      0.738917
      5.24494      1.76290      5.61813         0.819422     -0.926462     -0.435149
      4.94543      1.28800      2.34451        -0.214336      1.137080     -1.055774
      2.51273      0.53085      2.77104        -1.812385     -2.242547     -2.735129
      0.38536      0.11266      0.27635        -0.037561      0.127833      1.218515
      0.10706      6.39007      3.45542         2.980204     -0.946250      1.996112
      1.98775      4.71124      1.61574        -0.590896     -0.797384      0.047977
      3.75311      6.45376      0.26084        -0.299802      0.984856      0.588256
      5.19682      4.52500      1.86292         0.278198     -0.129593     -2.340546
      6.44758      3.08787      3.61345         0.784515     -1.161284     -0.681268
      2.15686      1.41081      5.04025         0.615369      0.040029      0.907261
      3.15967      2.88195      3.13112         0.252145      3.697478      0.247411
      3.71063      3.54518      6.24596        -0.713527     -0.458261      0.822540
      4.35355      5.55256      4.17880        -1.870931     -0.528158      0.949338
      1.19963      2.36463      0.88860        -0.694692      0.999984      1.617360
      2.01586      4.80448      4.92378         0.737756      0.524415     -1.887764
 -----------------------------------------------------------------------------------
    total drift:                                0.009704      0.000195     -0.001943


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.26547797 eV

  energy  without entropy=     -176.27379504  energy(sigma->0) =     -176.26825033
 
 d Force =-0.2505533E-01[-0.313E-01,-0.188E-01]  d Energy =-0.2500654E-01-0.488E-04
 d Force =-0.1276771E+01[-0.132E+01,-0.124E+01]  d Ewald  =-0.1276786E+01 0.146E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0081

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.265478  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.714349 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.018
     LOOP+:  cpu time    3.43: real time    3.45


----------------------------------------- Iteration   32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.38: real time    1.38
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1432234E-01  (-0.3730066E-03)
 number of electron     111.9999914 magnetization 
 augmentation part       25.2639116 magnetization 

 Broyden mixing:
  rms(total) = 0.30730E-02    rms(broyden)= 0.30685E-02
  rms(prec ) = 0.36781E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6483.12441640
  -Hartree energ DENC   =      -993.26781972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09605120
  PAW double counting   =     15381.96402756   -14530.07680987
  entropy T*S    EENTRO =         0.00822605
  eigenvalues    EBANDS =      -260.98944268
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.25115580 eV

  energy without entropy =     -176.25938185  energy(sigma->0) =     -176.25389782


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3703356E-03  (-0.3966956E-03)
 number of electron     111.9999914 magnetization 
 augmentation part       25.2643235 magnetization 

 Broyden mixing:
  rms(total) = 0.23107E-02    rms(broyden)= 0.23090E-02
  rms(prec ) = 0.27846E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0177
  1.0177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6483.12441640
  -Hartree energ DENC   =      -993.25996231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09598816
  PAW double counting   =     15381.90070092   -14530.01250414
  entropy T*S    EENTRO =         0.00823051
  eigenvalues    EBANDS =      -260.99871702
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.25152614 eV

  energy without entropy =     -176.25975665  energy(sigma->0) =     -176.25426964


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.34: real time    0.34
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.63

 eigenvalue-minimisations  :   849
 total energy-change (2. order) : 0.7194967E-06  (-0.8648370E-05)
 number of electron     111.9999914 magnetization 
 augmentation part       25.2643235 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6483.12441640
  -Hartree energ DENC   =      -993.26625154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09579697
  PAW double counting   =     15381.73672678   -14529.84786711
  entropy T*S    EENTRO =         0.00822673
  eigenvalues    EBANDS =      -260.99327737
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.25152542 eV

  energy without entropy =     -176.25975215  energy(sigma->0) =     -176.25426766


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




 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 -36.2076       2 -36.5877       3 -36.5253       4 -36.2521       5 -33.8478
       6 -33.8540       7 -33.9641       8 -34.1696       9 -34.7820      10 -35.0574
      11 -34.6308      12 -34.4113      13 -38.7968      14 -38.7084      15 -38.7201
      16 -38.9458
 
 
 
 E-fermi :   6.3024     XC(G=0): -12.6505     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7376      2.00000
      2     -24.5944      2.00000
      3     -24.5291      2.00000
      4     -24.4898      2.00000
      5     -24.4612      2.00000
      6     -24.4076      2.00000
      7     -24.3264      2.00000
      8     -24.2681      2.00000
      9     -24.1884      2.00000
     10     -24.1490      2.00000
     11     -24.1058      2.00000
     12     -23.9112      2.00000
     13      -1.3786      2.00000
     14       1.2310      2.00000
     15       1.3742      2.00000
     16       1.7143      2.00000
     17       1.7546      2.00000
     18       1.8355      2.00000
     19       1.8942      2.00000
     20       2.1759      2.00000
     21       2.2461      2.00000
     22       2.3466      2.00000
     23       2.4124      2.00000
     24       2.6305      2.00000
     25       2.6634      2.00000
     26       2.8751      2.00000
     27       2.9697      2.00000
     28       3.0515      2.00000
     29       3.1831      2.00000
     30       3.3595      2.00000
     31       3.3743      2.00000
     32       3.4741      2.00000
     33       3.6288      2.00000
     34       3.6713      2.00000
     35       3.7213      2.00000
     36       3.8353      2.00000
     37       3.9316      2.00000
     38       4.0400      2.00000
     39       4.2043      2.00000
     40       4.2881      2.00000
     41       4.3559      2.00000
     42       4.5071      2.00000
     43       4.7400      2.00000
     44       4.8413      2.00000
     45       4.9403      2.00000
     46       5.0028      2.00000
     47       5.1696      2.00000
     48       5.2770      2.00000
     49       5.3186      2.00000
     50       5.4307      2.00000
     51       5.6019      2.00000
     52       5.6630      2.00000
     53       5.8321      2.00000
     54       5.9974      2.00000
     55       6.2370      2.03799
     56       6.2496      1.96201
     57       6.8572     -0.00000
     58       6.9959     -0.00000
     59       7.1481     -0.00000
     60       7.3430     -0.00000
     61       7.5384     -0.00000
     62       7.5846     -0.00000
     63       7.7729     -0.00000
     64       7.8684     -0.00000
     65       7.9434     -0.00000
     66       8.0403     -0.00000
     67       8.0781     -0.00000
     68       8.1677     -0.00000
     69       8.2699      0.00000
     70       8.4330      0.00000
     71       8.4717      0.00000
     72       8.6564      0.00000
     73       8.9547      0.00000
     74       9.0987      0.00000
     75       9.1144      0.00000
     76       9.2365      0.00000
     77       9.2723      0.00000
     78       9.4949      0.00000
     79       9.6179      0.00000
     80       9.6951      0.00000
     81       9.7708      0.00000
     82       9.8280      0.00000
     83       9.8873      0.00000
     84      10.0098      0.00000
     85      10.0611      0.00000
     86      10.2708      0.00000
     87      10.3026      0.00000
     88      10.5220      0.00000
     89      10.5273      0.00000
     90      10.6955      0.00000
     91      10.8924      0.00000
     92      11.0226      0.00000
     93      11.1103      0.00000
     94      11.2171      0.00000
     95      11.2767      0.00000
     96      11.5539      0.00000
     97      11.5857      0.00000
     98      11.6326      0.00000
     99      11.8825      0.00000
    100      12.0700      0.00000
    101      12.1918      0.00000
    102      12.3266      0.00000
    103      12.6456      0.00000
    104      12.8158      0.00000
    105      13.2643      0.00000
    106      14.7462      0.00000
    107      15.1745      0.00000
    108      15.7076      0.00000
    109      16.1452      0.00000
    110      16.3662      0.00000
    111      16.5481      0.00000
    112      16.8824      0.00000
    113      17.3343      0.00000
    114      17.4163      0.00000
    115      17.6675      0.00000
    116      17.7247      0.00000
    117      18.1065      0.00000
    118      18.3509      0.00000
    119      18.9352      0.00000
    120      19.1675      0.00000
    121      19.3530      0.00000
    122      19.4814      0.00000
    123      19.6368      0.00000
    124      19.9088      0.00000
    125      19.9573      0.00000
    126      20.2307      0.00000
    127      20.3881      0.00000
    128      20.4505      0.00000
    129      20.5477      0.00000
    130      20.6694      0.00000
    131      20.6938      0.00000
    132      20.8494      0.00000
    133      21.2635      0.00000
    134      21.5340      0.00000
    135      21.7196      0.00000
    136      21.8064      0.00000
    137      22.1727      0.00000
    138      22.2745      0.00000
    139      22.3338      0.00000
    140      22.5979      0.00000
    141      22.7505      0.00000
    142      22.8660      0.00000
    143      22.9225      0.00000
    144      23.1183      0.00000
    145      23.4207      0.00000
    146      23.4673      0.00000
    147      23.6652      0.00000
    148      24.0153      0.00000
    149      24.1252      0.00000
    150      24.4725      0.00000
    151      24.8158      0.00000
    152      24.9480      0.00000
    153      24.9848      0.00000
    154      25.0700      0.00000
    155      25.4971      0.00000
    156      25.5423      0.00000
    157      25.6509      0.00000
    158      25.9203      0.00000
    159      26.1153      0.00000
    160      26.1543      0.00000
    161      26.5991      0.00000
    162      26.7095      0.00000
    163      26.9346      0.00000
    164      27.1238      0.00000
    165      27.2363      0.00000
    166      27.5369      0.00000
    167      27.6504      0.00000
    168      28.1194      0.00000
    169      28.1432      0.00000
    170      28.3519      0.00000
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    245      40.1245      0.00000
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    250      40.6816      0.00000
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    268      41.8287      0.00000
    269      41.8456      0.00000
    270      41.8828      0.00000
    271      41.9194      0.00000
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    273      41.9734      0.00000
    274      41.9940      0.00000
    275      42.0315      0.00000
    276      42.0425      0.00000
    277      42.0569      0.00000
    278      42.0831      0.00000
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    280      42.1665      0.00000
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    300      44.2739      0.00000
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    332      47.9464      0.00000
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    336      48.2106      0.00000
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    342      49.1376      0.00000
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    344      49.3761      0.00000
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    363      52.3494      0.00000
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    404      57.9308      0.00000
    405      58.0016      0.00000
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    413      59.0272      0.00000
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    418      59.6356      0.00000
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    420      59.9461      0.00000
    421      60.0825      0.00000
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    423      60.2323      0.00000
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    426      60.7464      0.00000
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    428      60.8615      0.00000
    429      60.9444      0.00000
    430      61.3618      0.00000
    431      61.4891      0.00000
    432      61.5836      0.00000
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    436      62.0490      0.00000
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    438      62.3121      0.00000
    439      62.5106      0.00000
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    441      62.8020      0.00000
    442      62.9829      0.00000
    443      63.1845      0.00000
    444      63.3149      0.00000
    445      63.4470      0.00000
    446      63.6099      0.00000
    447      63.6676      0.00000
    448      63.7904      0.00000
    449      63.8114      0.00000
    450      64.0702      0.00000
    451      64.0899      0.00000
    452      64.2211      0.00000
    453      64.3172      0.00000
    454      64.3914      0.00000
    455      64.6270      0.00000
    456      64.6700      0.00000
    457      64.7739      0.00000
    458      64.8964      0.00000
    459      65.0229      0.00000
    460      65.1522      0.00000
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    466      66.0253      0.00000
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    474      67.3167      0.00000
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    477      67.7618      0.00000
    478      68.1329      0.00000
    479      68.3676      0.00000
    480      68.4888      0.00000
    481      68.6639      0.00000
    482      68.8920      0.00000
    483      69.0986      0.00000
    484      69.1823      0.00000
    485      69.6424      0.00000
    486      69.6786      0.00000
    487      69.7320      0.00000
    488      69.9619      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
 -7.137   0.008  -0.010  -0.020   0.000  -7.364   0.008  -0.010
  0.008  -7.144  -0.006   0.002   0.010   0.008  -7.371  -0.006
 -0.010  -0.006  -7.155   0.004  -0.005  -0.010  -0.006  -7.381
 -0.020   0.002   0.004  -7.136   0.004  -0.020   0.002   0.004
  0.000   0.010  -0.005   0.004  -7.141   0.000   0.010  -0.005
 -7.364   0.008  -0.010  -0.020   0.000  -7.580   0.008  -0.010
  0.008  -7.371  -0.006   0.002   0.010   0.008  -7.587  -0.006
 -0.010  -0.006  -7.381   0.004  -0.005  -0.010  -0.006  -7.598
 -0.020   0.002   0.004  -7.363   0.004  -0.020   0.002   0.004
  0.000   0.010  -0.005   0.004  -7.368   0.000   0.010  -0.005
 -0.005   0.012   0.001  -0.006  -0.002  -0.005   0.012   0.001
 -0.012   0.023   0.001  -0.012  -0.004  -0.012   0.024   0.001
  0.048  -0.015  -0.036   0.002  -0.048   0.049  -0.015  -0.036
  0.002   0.033  -0.027   0.042  -0.010   0.002   0.033  -0.027
  0.047   0.002  -0.035  -0.035   0.054   0.047   0.002  -0.035
  0.063  -0.022  -0.045   0.002  -0.060   0.064  -0.022  -0.045
  0.002   0.043  -0.037   0.056  -0.012   0.002   0.043  -0.037
  0.060   0.002  -0.045  -0.047   0.070   0.060   0.002  -0.045
 total augmentation occupancy for first ion, spin component:           1
  2.669  -0.108  -0.329   0.404  -0.219  -3.850   0.120   0.426  -0.438   0.212  -0.247   0.016  -0.048   0.010  -0.068  -0.008
 -0.108   2.433  -0.094   0.335  -0.307   0.122  -3.496   0.090  -0.307   0.325  -0.052  -0.006   0.020  -0.130  -0.022   0.004
 -0.329  -0.094   2.536  -0.239   0.021   0.423   0.090  -3.671   0.267   0.005   0.085  -0.009  -0.031   0.038  -0.024   0.015
  0.404   0.335  -0.239   2.601  -0.076  -0.445  -0.319   0.259  -3.815   0.114   0.119   0.014   0.003  -0.095   0.004  -0.001
 -0.219  -0.307   0.021  -0.076   2.790   0.220   0.325  -0.000   0.108  -3.893  -0.113  -0.004   0.035   0.005   0.042   0.003
 -3.850   0.122   0.423  -0.445   0.220   5.927  -0.090  -0.636   0.359  -0.201   0.370  -0.018   0.061   0.012   0.049   0.020
  0.120  -3.496   0.090  -0.319   0.325  -0.090   5.566  -0.020   0.279  -0.468   0.126   0.026  -0.020   0.110   0.021  -0.003
  0.426   0.090  -3.671   0.259  -0.000  -0.636  -0.020   5.663  -0.282  -0.069  -0.034   0.010   0.012  -0.061   0.012  -0.025
 -0.438  -0.307   0.267  -3.815   0.108   0.359   0.279  -0.282   6.006  -0.261  -0.121  -0.024   0.007   0.071  -0.047  -0.000
  0.212   0.325   0.005   0.114  -3.893  -0.201  -0.468  -0.069  -0.261   5.992   0.116   0.000  -0.055   0.038   0.003  -0.014
 -0.247  -0.052   0.085   0.119  -0.113   0.370   0.126  -0.034  -0.121   0.116   2.144  -0.093  -0.065  -0.031  -0.033   0.014
  0.016  -0.006  -0.009   0.014  -0.004  -0.018   0.026   0.010  -0.024   0.000  -0.093   0.007  -0.004  -0.001   0.001   0.000
 -0.048   0.020  -0.031   0.003   0.035   0.061  -0.020   0.012   0.007  -0.055  -0.065  -0.004   0.297  -0.021  -0.013  -0.033
  0.010  -0.130   0.038  -0.095   0.005   0.012   0.110  -0.061   0.071   0.038  -0.031  -0.001  -0.021   0.284   0.030   0.003
 -0.068  -0.022  -0.024   0.004   0.042   0.049   0.021   0.012  -0.047   0.003  -0.033   0.001  -0.013   0.030   0.308   0.001
 -0.008   0.004   0.015  -0.001   0.003   0.020  -0.003  -0.025  -0.000  -0.014   0.014   0.000  -0.033   0.003   0.001   0.004
 -0.001   0.011   0.002  -0.002   0.002  -0.001  -0.004  -0.005   0.014  -0.013  -0.003   0.000   0.004  -0.032  -0.005  -0.000
 -0.009   0.003   0.016   0.016  -0.026   0.027  -0.003  -0.026  -0.027   0.040   0.015  -0.000   0.001  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.340E+02 0.107E+03 0.215E+02   -.367E+02 -.109E+03 -.204E+02   0.243E+01 0.225E+01 -.255E+00   -.592E-02 -.328E-02 0.332E-02
   0.155E+02 -.926E+02 0.484E+02   -.146E+02 0.922E+02 -.485E+02   -.161E+00 -.427E+00 -.341E+00   -.139E-03 0.199E-02 0.138E-02
   0.282E+02 -.114E+03 -.600E+01   -.289E+02 0.114E+03 0.474E+01   0.349E+00 0.123E+01 0.114E+00   0.345E-02 0.132E-03 -.955E-03
   -.353E+02 -.748E+02 -.380E+02   0.357E+02 0.730E+02 0.363E+02   -.223E+01 -.249E+00 -.931E+00   0.356E-02 -.196E-02 -.550E-02
   0.175E+02 -.660E+02 0.172E+02   -.175E+02 0.657E+02 -.147E+02   0.240E-02 0.446E+00 -.136E+01   -.165E-01 -.375E-02 0.560E-02
   -.170E+01 -.304E+02 -.342E+02   0.694E+01 0.281E+02 0.373E+02   -.212E+01 0.125E+01 -.105E+01   -.189E-01 0.170E-02 -.971E-02
   -.178E+02 0.152E+03 -.828E+02   0.166E+02 -.152E+03 0.824E+02   0.612E+00 -.391E-01 0.493E+00   -.245E-02 -.264E-02 -.226E-02
   -.111E+02 -.600E+02 0.202E+02   0.114E+02 0.589E+02 -.204E+02   -.535E+00 0.217E+01 0.741E+00   0.153E-01 -.291E-02 0.750E-02
   0.120E+02 0.817E+02 -.181E+02   -.124E+02 -.818E+02 0.181E+02   0.680E+00 0.381E-01 -.225E+01   0.194E-03 -.222E-03 -.141E-02
   0.113E+01 0.129E+02 0.525E+01   -.812E+00 -.129E+02 -.630E+01   0.525E+00 -.121E+01 0.410E+00   -.616E-02 -.229E-03 -.328E-03
   -.130E+02 -.745E+02 0.294E+02   0.133E+02 0.741E+02 -.278E+02   0.395E+00 0.383E+00 -.982E+00   0.123E-02 0.129E-02 0.115E-02
   -.238E+02 -.226E+01 -.299E+02   0.231E+02 0.443E+01 0.292E+02   0.106E+01 0.146E+01 0.968E+00   0.632E-02 0.175E-02 -.433E-02
   -.216E+02 0.681E+02 0.167E+02   0.209E+02 -.669E+02 -.172E+02   -.837E-01 -.172E+01 0.121E+01   0.789E-02 -.851E-03 0.335E-02
   0.340E+02 0.529E+02 0.196E+02   -.350E+02 -.532E+02 -.190E+02   -.914E+00 -.158E+00 0.219E+00   0.755E-02 0.251E-03 -.906E-03
   0.353E+01 -.364E+02 -.146E+02   -.327E+01 0.379E+02 0.153E+02   -.104E+01 -.484E+00 0.103E+01   -.568E-02 0.417E-02 0.225E-02
   -.198E+02 0.722E+02 0.477E+02   0.213E+02 -.719E+02 -.491E+02   -.697E+00 0.195E+00 -.488E+00   -.141E-02 -.184E-02 0.229E-02
 -----------------------------------------------------------------------------------------------
   0.176E+01 -.511E+01 0.247E+01   0.711E-14 -.142E-13 -.284E-13   -.174E+01 0.512E+01 -.247E+01   -.116E-01 -.638E-02 0.142E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.29850      4.37296      5.77727        -0.304371     -0.445104      0.828573
      5.24291      1.76142      5.61593         0.781627     -0.876734     -0.420969
      4.94494      1.28905      2.35143        -0.287218      1.171453     -1.144534
      2.51669      0.52793      2.76961        -1.875090     -2.115635     -2.639904
      0.38231      0.11240      0.27583        -0.015252      0.156246      1.231323
      0.10426      6.39473      3.45535         3.093522     -1.039595      2.014402
      1.98742      4.71512      1.61450        -0.594824     -0.834639      0.094331
      3.74853      6.44960      0.26052        -0.198289      1.053837      0.603784
      5.20289      4.52245      1.85849         0.211723     -0.078856     -2.300108
      6.45037      3.08922      3.60935         0.833770     -1.224901     -0.639641
      2.14849      1.41265      5.05177         0.724758      0.036415      0.640950
      3.15448      2.88061      3.13132         0.295286      3.629594      0.277075
      3.71211      3.54647      6.25161        -0.749758     -0.491837      0.753915
      4.35596      5.54422      4.18150        -1.951981     -0.445099      0.846455
      1.20270      2.36779      0.88502        -0.781436      0.979250      1.725083
      2.01587      4.80637      4.92030         0.828628      0.528572     -1.869147
 -----------------------------------------------------------------------------------
    total drift:                                0.011094      0.002967      0.001588


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.25152542 eV

  energy  without entropy=     -176.25975215  energy(sigma->0) =     -176.25426766
 
 d Force =-0.1400851E-01[-0.202E-01,-0.787E-02]  d Energy =-0.1395255E-01-0.560E-04
 d Force =-0.1327336E+01[-0.137E+01,-0.129E+01]  d Ewald  =-0.1327358E+01 0.216E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.251525  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.700396 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
     LOOP+:  cpu time    3.48: real time    3.50


----------------------------------------- Iteration   33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.35: 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  :  1608
 total energy-change (2. order) : 0.2665023E-02  (-0.2641980E-03)
 number of electron     111.9999922 magnetization 
 augmentation part       25.2643073 magnetization 

 Broyden mixing:
  rms(total) = 0.24200E-02    rms(broyden)= 0.24149E-02
  rms(prec ) = 0.29476E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6481.77455131
  -Hartree energ DENC   =      -994.64897943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08542979
  PAW double counting   =     15388.91605994   -14537.03577066
  entropy T*S    EENTRO =         0.00842733
  eigenvalues    EBANDS =      -260.95974767
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.24886111 eV

  energy without entropy =     -176.25728844  energy(sigma->0) =     -176.25167022


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2509065E-03  (-0.2755417E-03)
 number of electron     111.9999922 magnetization 
 augmentation part       25.2643969 magnetization 

 Broyden mixing:
  rms(total) = 0.16323E-02    rms(broyden)= 0.16304E-02
  rms(prec ) = 0.22503E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9706
  0.9706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6481.77455131
  -Hartree energ DENC   =      -994.63289750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08599644
  PAW double counting   =     15388.67068760   -14536.79042210
  entropy T*S    EENTRO =         0.00842981
  eigenvalues    EBANDS =      -260.97549254
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.24911202 eV

  energy without entropy =     -176.25754183  energy(sigma->0) =     -176.25192196


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.61

 eigenvalue-minimisations  :   778
 total energy-change (2. order) :-0.1842191E-06  (-0.6815013E-05)
 number of electron     111.9999922 magnetization 
 augmentation part       25.2643969 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6481.77455131
  -Hartree energ DENC   =      -994.64687154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08541565
  PAW double counting   =     15388.50341771   -14536.62235015
  entropy T*S    EENTRO =         0.00843394
  eigenvalues    EBANDS =      -260.96290567
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.24911221 eV

  energy without entropy =     -176.25754614  energy(sigma->0) =     -176.25192352


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




 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 -36.2062       2 -36.5928       3 -36.5230       4 -36.2590       5 -33.8458
       6 -33.8576       7 -33.9629       8 -34.1646       9 -34.7886      10 -35.0482
      11 -34.6302      12 -34.4186      13 -38.7941      14 -38.7065      15 -38.7089
      16 -38.9443
 
 
 
 E-fermi :   6.3022     XC(G=0): -12.6505     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7385      2.00000
      2     -24.5937      2.00000
      3     -24.5290      2.00000
      4     -24.4911      2.00000
      5     -24.4596      2.00000
      6     -24.4082      2.00000
      7     -24.3276      2.00000
      8     -24.2696      2.00000
      9     -24.1899      2.00000
     10     -24.1447      2.00000
     11     -24.1047      2.00000
     12     -23.9103      2.00000
     13      -1.3788      2.00000
     14       1.2310      2.00000
     15       1.3754      2.00000
     16       1.7133      2.00000
     17       1.7545      2.00000
     18       1.8326      2.00000
     19       1.8926      2.00000
     20       2.1745      2.00000
     21       2.2455      2.00000
     22       2.3502      2.00000
     23       2.4136      2.00000
     24       2.6309      2.00000
     25       2.6601      2.00000
     26       2.8727      2.00000
     27       2.9710      2.00000
     28       3.0429      2.00000
     29       3.1798      2.00000
     30       3.3606      2.00000
     31       3.3862      2.00000
     32       3.4714      2.00000
     33       3.6355      2.00000
     34       3.6711      2.00000
     35       3.7216      2.00000
     36       3.8357      2.00000
     37       3.9303      2.00000
     38       4.0443      2.00000
     39       4.2080      2.00000
     40       4.2924      2.00000
     41       4.3567      2.00000
     42       4.5076      2.00000
     43       4.7390      2.00000
     44       4.8370      2.00000
     45       4.9391      2.00000
     46       5.0072      2.00000
     47       5.1712      2.00000
     48       5.2717      2.00000
     49       5.3224      2.00000
     50       5.4246      2.00000
     51       5.6032      2.00000
     52       5.6695      2.00000
     53       5.8369      2.00000
     54       5.9972      2.00000
     55       6.2328      2.05158
     56       6.2509      1.94842
     57       6.8535     -0.00000
     58       7.0082     -0.00000
     59       7.1402     -0.00000
     60       7.3510     -0.00000
     61       7.5408     -0.00000
     62       7.5852     -0.00000
     63       7.7631     -0.00000
     64       7.8599     -0.00000
     65       7.9414     -0.00000
     66       8.0511     -0.00000
     67       8.0770     -0.00000
     68       8.1738     -0.00000
     69       8.2703      0.00000
     70       8.4353      0.00000
     71       8.4775      0.00000
     72       8.6481      0.00000
     73       8.9483      0.00000
     74       9.0968      0.00000
     75       9.1243      0.00000
     76       9.2394      0.00000
     77       9.2692      0.00000
     78       9.4945      0.00000
     79       9.6167      0.00000
     80       9.6982      0.00000
     81       9.7694      0.00000
     82       9.8284      0.00000
     83       9.8828      0.00000
     84      10.0150      0.00000
     85      10.0642      0.00000
     86      10.2727      0.00000
     87      10.3088      0.00000
     88      10.5180      0.00000
     89      10.5322      0.00000
     90      10.6945      0.00000
     91      10.8818      0.00000
     92      11.0187      0.00000
     93      11.0965      0.00000
     94      11.2205      0.00000
     95      11.2760      0.00000
     96      11.5592      0.00000
     97      11.5853      0.00000
     98      11.6302      0.00000
     99      11.8802      0.00000
    100      12.0735      0.00000
    101      12.2005      0.00000
    102      12.3324      0.00000
    103      12.6378      0.00000
    104      12.8049      0.00000
    105      13.2613      0.00000
    106      14.7372      0.00000
    107      15.1779      0.00000
    108      15.7189      0.00000
    109      16.1437      0.00000
    110      16.3664      0.00000
    111      16.5442      0.00000
    112      16.8824      0.00000
    113      17.3443      0.00000
    114      17.4104      0.00000
    115      17.6769      0.00000
    116      17.7352      0.00000
    117      18.1076      0.00000
    118      18.3502      0.00000
    119      18.9311      0.00000
    120      19.1508      0.00000
    121      19.3471      0.00000
    122      19.4758      0.00000
    123      19.6379      0.00000
    124      19.9282      0.00000
    125      19.9787      0.00000
    126      20.2226      0.00000
    127      20.3848      0.00000
    128      20.4477      0.00000
    129      20.5531      0.00000
    130      20.6636      0.00000
    131      20.6857      0.00000
    132      20.8465      0.00000
    133      21.2699      0.00000
    134      21.5290      0.00000
    135      21.7136      0.00000
    136      21.8104      0.00000
    137      22.1719      0.00000
    138      22.2803      0.00000
    139      22.3233      0.00000
    140      22.6010      0.00000
    141      22.7534      0.00000
    142      22.8777      0.00000
    143      22.9294      0.00000
    144      23.1107      0.00000
    145      23.4063      0.00000
    146      23.4720      0.00000
    147      23.6628      0.00000
    148      24.0263      0.00000
    149      24.1248      0.00000
    150      24.4649      0.00000
    151      24.8296      0.00000
    152      24.9525      0.00000
    153      24.9824      0.00000
    154      25.1023      0.00000
    155      25.4895      0.00000
    156      25.5439      0.00000
    157      25.6424      0.00000
    158      25.9135      0.00000
    159      26.1032      0.00000
    160      26.1440      0.00000
    161      26.5952      0.00000
    162      26.7124      0.00000
    163      26.9331      0.00000
    164      27.1273      0.00000
    165      27.2231      0.00000
    166      27.5457      0.00000
    167      27.6382      0.00000
    168      28.0975      0.00000
    169      28.1510      0.00000
    170      28.3426      0.00000
    171      28.4769      0.00000
    172      28.7505      0.00000
    173      28.9589      0.00000
    174      29.0513      0.00000
    175      29.3706      0.00000
    176      29.4330      0.00000
    177      29.5129      0.00000
    178      29.9451      0.00000
    179      30.1302      0.00000
    180      30.3704      0.00000
    181      30.5223      0.00000
    182      30.7472      0.00000
    183      30.9251      0.00000
    184      31.2156      0.00000
    185      31.3305      0.00000
    186      31.4279      0.00000
    187      31.6382      0.00000
    188      31.8788      0.00000
    189      31.9089      0.00000
    190      32.1441      0.00000
    191      32.4344      0.00000
    192      32.5274      0.00000
    193      32.6530      0.00000
    194      32.8573      0.00000
    195      33.0108      0.00000
    196      33.1380      0.00000
    197      33.3045      0.00000
    198      33.3497      0.00000
    199      33.5280      0.00000
    200      33.8238      0.00000
    201      33.8822      0.00000
    202      33.9970      0.00000
    203      34.1474      0.00000
    204      34.3918      0.00000
    205      34.4747      0.00000
    206      34.5126      0.00000
    207      34.6471      0.00000
    208      34.7420      0.00000
    209      34.7919      0.00000
    210      34.8967      0.00000
    211      35.0473      0.00000
    212      35.1493      0.00000
    213      35.2371      0.00000
    214      35.5420      0.00000
    215      35.5857      0.00000
    216      35.8570      0.00000
    217      35.9795      0.00000
    218      36.1529      0.00000
    219      36.2831      0.00000
    220      36.4007      0.00000
    221      36.6440      0.00000
    222      36.6880      0.00000
    223      36.9094      0.00000
    224      37.0165      0.00000
    225      37.1164      0.00000
    226      37.3533      0.00000
    227      37.5086      0.00000
    228      37.5991      0.00000
    229      37.6827      0.00000
    230      37.8174      0.00000
    231      37.9144      0.00000
    232      38.1957      0.00000
    233      38.4143      0.00000
    234      38.4528      0.00000
    235      38.6011      0.00000
    236      38.7414      0.00000
    237      38.8013      0.00000
    238      38.9195      0.00000
    239      39.0366      0.00000
    240      39.2045      0.00000
    241      39.4213      0.00000
    242      39.5538      0.00000
    243      39.7815      0.00000
    244      39.9089      0.00000
    245      40.1216      0.00000
    246      40.1711      0.00000
    247      40.2733      0.00000
    248      40.4358      0.00000
    249      40.6242      0.00000
    250      40.6905      0.00000
    251      40.8564      0.00000
    252      41.0061      0.00000
    253      41.0866      0.00000
    254      41.1580      0.00000
    255      41.2629      0.00000
    256      41.4153      0.00000
    257      41.4795      0.00000
    258      41.5150      0.00000
    259      41.5817      0.00000
    260      41.6235      0.00000
    261      41.6575      0.00000
    262      41.6754      0.00000
    263      41.7216      0.00000
    264      41.7375      0.00000
    265      41.7531      0.00000
    266      41.7906      0.00000
    267      41.8187      0.00000
    268      41.8333      0.00000
    269      41.8530      0.00000
    270      41.8845      0.00000
    271      41.9183      0.00000
    272      41.9287      0.00000
    273      41.9757      0.00000
    274      41.9961      0.00000
    275      42.0306      0.00000
    276      42.0407      0.00000
    277      42.0619      0.00000
    278      42.0865      0.00000
    279      42.1241      0.00000
    280      42.1636      0.00000
    281      42.2184      0.00000
    282      42.2639      0.00000
    283      42.2985      0.00000
    284      42.3299      0.00000
    285      42.3624      0.00000
    286      42.4228      0.00000
    287      42.5035      0.00000
    288      42.5658      0.00000
    289      42.6034      0.00000
    290      42.6901      0.00000
    291      42.8105      0.00000
    292      43.0194      0.00000
    293      43.0870      0.00000
    294      43.1646      0.00000
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    298      43.7838      0.00000
    299      43.9028      0.00000
    300      44.2722      0.00000
    301      44.3468      0.00000
    302      44.5535      0.00000
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    304      44.7857      0.00000
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    306      45.0311      0.00000
    307      45.1901      0.00000
    308      45.4952      0.00000
    309      45.5439      0.00000
    310      45.8519      0.00000
    311      46.0246      0.00000
    312      46.1440      0.00000
    313      46.2550      0.00000
    314      46.3394      0.00000
    315      46.5626      0.00000
    316      46.7450      0.00000
    317      46.8339      0.00000
    318      46.9117      0.00000
    319      46.9652      0.00000
    320      47.2433      0.00000
    321      47.3625      0.00000
    322      47.4312      0.00000
    323      47.4960      0.00000
    324      47.5665      0.00000
    325      47.6144      0.00000
    326      47.6527      0.00000
    327      47.6744      0.00000
    328      47.7206      0.00000
    329      47.8183      0.00000
    330      47.8416      0.00000
    331      47.9221      0.00000
    332      47.9427      0.00000
    333      47.9650      0.00000
    334      48.0573      0.00000
    335      48.0863      0.00000
    336      48.1949      0.00000
    337      48.3884      0.00000
    338      48.4667      0.00000
    339      48.6207      0.00000
    340      48.8055      0.00000
    341      48.9530      0.00000
    342      49.1261      0.00000
    343      49.2648      0.00000
    344      49.3734      0.00000
    345      49.5396      0.00000
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    348      50.1097      0.00000
    349      50.2591      0.00000
    350      50.3586      0.00000
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    415      59.2713      0.00000
    416      59.4364      0.00000
    417      59.5257      0.00000
    418      59.6252      0.00000
    419      59.7984      0.00000
    420      59.9433      0.00000
    421      60.0621      0.00000
    422      60.1361      0.00000
    423      60.2425      0.00000
    424      60.3811      0.00000
    425      60.5328      0.00000
    426      60.7320      0.00000
    427      60.8025      0.00000
    428      60.8666      0.00000
    429      60.9518      0.00000
    430      61.3455      0.00000
    431      61.4590      0.00000
    432      61.5959      0.00000
    433      61.6775      0.00000
    434      61.8279      0.00000
    435      61.9811      0.00000
    436      62.0480      0.00000
    437      62.1898      0.00000
    438      62.3044      0.00000
    439      62.5027      0.00000
    440      62.5619      0.00000
    441      62.7999      0.00000
    442      62.9822      0.00000
    443      63.1847      0.00000
    444      63.3149      0.00000
    445      63.4440      0.00000
    446      63.6172      0.00000
    447      63.6668      0.00000
    448      63.7808      0.00000
    449      63.8019      0.00000
    450      64.0602      0.00000
    451      64.0959      0.00000
    452      64.2322      0.00000
    453      64.3008      0.00000
    454      64.3983      0.00000
    455      64.6286      0.00000
    456      64.6692      0.00000
    457      64.7699      0.00000
    458      64.8983      0.00000
    459      65.0252      0.00000
    460      65.1510      0.00000
    461      65.2957      0.00000
    462      65.4611      0.00000
    463      65.5753      0.00000
    464      65.7714      0.00000
    465      65.8291      0.00000
    466      66.0139      0.00000
    467      66.1335      0.00000
    468      66.2209      0.00000
    469      66.3500      0.00000
    470      66.4892      0.00000
    471      66.5298      0.00000
    472      66.7055      0.00000
    473      66.9290      0.00000
    474      67.3250      0.00000
    475      67.5079      0.00000
    476      67.6729      0.00000
    477      67.7670      0.00000
    478      68.1393      0.00000
    479      68.3823      0.00000
    480      68.4876      0.00000
    481      68.6842      0.00000
    482      68.9194      0.00000
    483      69.1381      0.00000
    484      69.2076      0.00000
    485      69.5196      0.00000
    486      69.7081      0.00000
    487      69.8147      0.00000
    488      70.0784      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
 -7.137   0.008  -0.010  -0.021   0.000  -7.363   0.008  -0.010
  0.008  -7.143  -0.006   0.002   0.011   0.008  -7.370  -0.006
 -0.010  -0.006  -7.154   0.004  -0.005  -0.010  -0.006  -7.381
 -0.021   0.002   0.004  -7.136   0.004  -0.020   0.002   0.004
  0.000   0.011  -0.005   0.004  -7.141   0.000   0.011  -0.005
 -7.363   0.008  -0.010  -0.020   0.000  -7.580   0.008  -0.010
  0.008  -7.370  -0.006   0.002   0.011   0.008  -7.586  -0.006
 -0.010  -0.006  -7.381   0.004  -0.005  -0.010  -0.006  -7.597
 -0.020   0.002   0.004  -7.363   0.004  -0.020   0.002   0.004
  0.000   0.011  -0.005   0.004  -7.367   0.000   0.010  -0.005
 -0.005   0.012   0.001  -0.006  -0.002  -0.005   0.012   0.000
 -0.012   0.024   0.001  -0.012  -0.003  -0.012   0.024   0.000
  0.050  -0.017  -0.036   0.002  -0.049   0.050  -0.017  -0.037
  0.002   0.034  -0.028   0.044  -0.010   0.002   0.034  -0.028
  0.048   0.002  -0.036  -0.037   0.056   0.049   0.002  -0.036
  0.065  -0.024  -0.046   0.002  -0.062   0.066  -0.024  -0.046
  0.002   0.044  -0.039   0.058  -0.012   0.002   0.044  -0.039
  0.062   0.002  -0.046  -0.049   0.072   0.062   0.002  -0.046
 total augmentation occupancy for first ion, spin component:           1
  2.683  -0.108  -0.324   0.411  -0.223  -3.868   0.121   0.419  -0.445   0.217  -0.245   0.016  -0.050   0.009  -0.068  -0.008
 -0.108   2.447  -0.095   0.332  -0.309   0.123  -3.514   0.092  -0.305   0.328  -0.047  -0.007   0.021  -0.133  -0.022   0.004
 -0.324  -0.095   2.556  -0.242   0.025   0.417   0.091  -3.696   0.270   0.002   0.081  -0.008  -0.031   0.040  -0.025   0.015
  0.411   0.332  -0.242   2.615  -0.071  -0.452  -0.317   0.262  -3.836   0.108   0.118   0.014   0.003  -0.097   0.004  -0.001
 -0.223  -0.309   0.025  -0.071   2.799   0.225   0.327  -0.004   0.101  -3.906  -0.114  -0.005   0.038   0.005   0.043   0.003
 -3.868   0.123   0.417  -0.452   0.225   5.950  -0.092  -0.628   0.366  -0.206   0.366  -0.017   0.063   0.014   0.051   0.021
  0.121  -3.514   0.091  -0.317   0.327  -0.092   5.590  -0.022   0.277  -0.469   0.121   0.026  -0.022   0.114   0.023  -0.004
  0.419   0.092  -3.696   0.262  -0.004  -0.628  -0.022   5.692  -0.285  -0.069  -0.027   0.010   0.011  -0.062   0.012  -0.025
 -0.445  -0.305   0.270  -3.836   0.101   0.366   0.277  -0.285   6.033  -0.253  -0.118  -0.025   0.009   0.072  -0.048  -0.000
  0.217   0.328   0.002   0.108  -3.906  -0.206  -0.469  -0.069  -0.253   6.008   0.115   0.001  -0.058   0.037   0.002  -0.014
 -0.245  -0.047   0.081   0.118  -0.114   0.366   0.121  -0.027  -0.118   0.115   2.147  -0.093  -0.063  -0.032  -0.033   0.014
  0.016  -0.007  -0.008   0.014  -0.005  -0.017   0.026   0.010  -0.025   0.001  -0.093   0.007  -0.004  -0.001   0.001   0.000
 -0.050   0.021  -0.031   0.003   0.038   0.063  -0.022   0.011   0.009  -0.058  -0.063  -0.004   0.297  -0.022  -0.013  -0.033
  0.009  -0.133   0.040  -0.097   0.005   0.014   0.114  -0.062   0.072   0.037  -0.032  -0.001  -0.022   0.284   0.030   0.003
 -0.068  -0.022  -0.025   0.004   0.043   0.051   0.023   0.012  -0.048   0.002  -0.033   0.001  -0.013   0.030   0.309   0.001
 -0.008   0.004   0.015  -0.001   0.003   0.021  -0.004  -0.025  -0.000  -0.014   0.014   0.000  -0.033   0.003   0.001   0.004
 -0.001   0.011   0.002  -0.002   0.002  -0.001  -0.004  -0.005   0.015  -0.014  -0.003   0.000   0.004  -0.032  -0.005  -0.000
 -0.010   0.003   0.016   0.017  -0.027   0.028  -0.003  -0.027  -0.029   0.042   0.016  -0.000   0.001  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.343E+02 0.107E+03 0.212E+02   -.372E+02 -.110E+03 -.201E+02   0.246E+01 0.219E+01 -.251E+00   0.227E-02 0.633E-02 0.256E-02
   0.163E+02 -.929E+02 0.479E+02   -.154E+02 0.925E+02 -.480E+02   -.184E+00 -.393E+00 -.326E+00   -.432E-02 -.717E-02 0.252E-02
   0.289E+02 -.114E+03 -.507E+01   -.296E+02 0.114E+03 0.377E+01   0.355E+00 0.121E+01 0.906E-01   -.321E-02 -.617E-02 -.249E-02
   -.355E+02 -.754E+02 -.392E+02   0.357E+02 0.737E+02 0.377E+02   -.219E+01 -.204E+00 -.102E+01   0.766E-03 -.419E-02 -.441E-02
   0.189E+02 -.667E+02 0.159E+02   -.189E+02 0.665E+02 -.133E+02   0.528E-01 0.353E+00 -.142E+01   0.808E-02 -.343E-02 0.141E-01
   -.196E+01 -.312E+02 -.332E+02   0.726E+01 0.288E+02 0.363E+02   -.215E+01 0.127E+01 -.109E+01   0.422E-02 -.137E-02 -.123E-01
   -.174E+02 0.152E+03 -.834E+02   0.161E+02 -.153E+03 0.831E+02   0.610E+00 -.104E-01 0.482E+00   0.620E-02 0.114E-01 0.236E-02
   -.131E+02 -.613E+02 0.205E+02   0.136E+02 0.603E+02 -.206E+02   -.567E+00 0.213E+01 0.761E+00   -.111E-01 -.713E-02 0.998E-02
   0.123E+02 0.815E+02 -.184E+02   -.128E+02 -.817E+02 0.183E+02   0.613E+00 0.838E-01 -.219E+01   -.290E-02 0.467E-02 0.124E-02
   0.132E+01 0.131E+02 0.521E+01   -.996E+00 -.132E+02 -.622E+01   0.549E+00 -.122E+01 0.413E+00   0.245E-02 0.867E-03 -.592E-02
   -.140E+02 -.746E+02 0.311E+02   0.144E+02 0.742E+02 -.297E+02   0.457E+00 0.365E+00 -.105E+01   0.235E-02 -.456E-02 -.471E-03
   -.239E+02 -.188E+01 -.300E+02   0.231E+02 0.400E+01 0.294E+02   0.113E+01 0.141E+01 0.982E+00   -.149E-02 0.175E-03 -.378E-02
   -.221E+02 0.690E+02 0.169E+02   0.215E+02 -.678E+02 -.174E+02   -.994E-01 -.174E+01 0.117E+01   -.755E-02 0.603E-02 0.400E-02
   0.341E+02 0.531E+02 0.204E+02   -.351E+02 -.533E+02 -.198E+02   -.100E+01 -.758E-01 0.130E+00   -.583E-02 0.297E-02 -.274E-02
   0.408E+01 -.358E+02 -.149E+02   -.382E+01 0.372E+02 0.156E+02   -.114E+01 -.480E+00 0.110E+01   0.522E-02 -.281E-02 0.534E-02
   -.204E+02 0.723E+02 0.478E+02   0.220E+02 -.719E+02 -.491E+02   -.692E+00 0.175E+00 -.476E+00   0.576E-02 0.553E-02 -.645E-03
 -----------------------------------------------------------------------------------------------
   0.180E+01 -.505E+01 0.269E+01   -.426E-13 -.426E-13 -.497E-13   -.179E+01 0.505E+01 -.269E+01   0.926E-03 0.110E-02 0.942E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.30283      4.37736      5.76781        -0.380744     -0.570147      0.916148
      5.24119      1.75958      5.61355         0.740269     -0.815107     -0.405743
      4.94432      1.29058      2.35791        -0.339875      1.189077     -1.214671
      2.51993      0.52415      2.76712        -1.916955     -1.963076     -2.524761
      0.37925      0.11220      0.27581         0.004028      0.174721      1.234804
      0.10274      6.39897      3.45613         3.151992     -1.121273      2.013766
      1.98684      4.71867      1.61330        -0.599631     -0.867639      0.138927
      3.74384      6.44587      0.26046        -0.092641      1.112289      0.611232
      5.20903      4.51987      1.85356         0.143966     -0.021941     -2.245635
      6.45334      3.09031      3.60511         0.874582     -1.285665     -0.596726
      2.14023      1.41451      5.06348         0.834345      0.036226      0.364094
      3.14932      2.88004      3.13158         0.333774      3.529413      0.302086
      3.71343      3.54766      6.25745        -0.779125     -0.530511      0.678578
      4.35796      5.53576      4.18440        -2.008615     -0.351390      0.732593
      1.20563      2.37116      0.88178        -0.872117      0.955886      1.837518
      2.01605      4.80837      4.91642         0.916382      0.530976     -1.839559
 -----------------------------------------------------------------------------------
    total drift:                                0.009636      0.001841      0.002653


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.24911221 eV

  energy  without entropy=     -176.25754614  energy(sigma->0) =     -176.25192352
 
 d Force =-0.2468198E-02[-0.865E-02, 0.371E-02]  d Energy =-0.2413213E-02-0.550E-04
 d Force =-0.1349842E+01[-0.139E+01,-0.131E+01]  d Ewald  =-0.1349865E+01 0.229E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0008

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.249112  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.697983 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
     LOOP+:  cpu time    3.42: real time    3.43


----------------------------------------- Iteration   34(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.8791765E-02  (-0.8830718E-04)
 number of electron     111.9999933 magnetization 
 augmentation part       25.2638340 magnetization 

 Broyden mixing:
  rms(total) = 0.23296E-02    rms(broyden)= 0.23228E-02
  rms(prec ) = 0.33724E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6480.42664031
  -Hartree energ DENC   =      -996.05949963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07463827
  PAW double counting   =     15394.30752760   -14542.43186379
  entropy T*S    EENTRO =         0.00875561
  eigenvalues    EBANDS =      -260.91267546
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.25790379 eV

  energy without entropy =     -176.26665940  energy(sigma->0) =     -176.26082232


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




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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1602162E-03  (-0.1831603E-03)
 number of electron     111.9999933 magnetization 
 augmentation part       25.2644227 magnetization 

 Broyden mixing:
  rms(total) = 0.18352E-02    rms(broyden)= 0.18330E-02
  rms(prec ) = 0.34244E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7079
  0.7079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6480.42664031
  -Hartree energ DENC   =      -996.04177370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07513503
  PAW double counting   =     15394.38115170   -14542.50570511
  entropy T*S    EENTRO =         0.00877971
  eigenvalues    EBANDS =      -260.92987173
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.25806400 eV

  energy without entropy =     -176.26684372  energy(sigma->0) =     -176.26099057


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: 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    0.63

 eigenvalue-minimisations  :   745
 total energy-change (2. order) : 0.2336301E-05  (-0.4510838E-05)
 number of electron     111.9999933 magnetization 
 augmentation part       25.2644227 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6480.42664031
  -Hartree energ DENC   =      -996.04795677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07494511
  PAW double counting   =     15394.34144278   -14542.46565803
  entropy T*S    EENTRO =         0.00876964
  eigenvalues    EBANDS =      -260.92420433
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.25806167 eV

  energy without entropy =     -176.26683130  energy(sigma->0) =     -176.26098488


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




 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 -36.2039       2 -36.5966       3 -36.5212       4 -36.2669       5 -33.8443
       6 -33.8628       7 -33.9600       8 -34.1604       9 -34.7951      10 -35.0390
      11 -34.6290      12 -34.4261      13 -38.7909      14 -38.7057      15 -38.6978
      16 -38.9425
 
 
 
 E-fermi :   6.3035     XC(G=0): -12.6505     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7394      2.00000
      2     -24.5935      2.00000
      3     -24.5292      2.00000
      4     -24.4927      2.00000
      5     -24.4576      2.00000
      6     -24.4090      2.00000
      7     -24.3296      2.00000
      8     -24.2715      2.00000
      9     -24.1921      2.00000
     10     -24.1418      2.00000
     11     -24.1025      2.00000
     12     -23.9092      2.00000
     13      -1.3791      2.00000
     14       1.2310      2.00000
     15       1.3769      2.00000
     16       1.7119      2.00000
     17       1.7548      2.00000
     18       1.8294      2.00000
     19       1.8921      2.00000
     20       2.1734      2.00000
     21       2.2448      2.00000
     22       2.3548      2.00000
     23       2.4150      2.00000
     24       2.6311      2.00000
     25       2.6573      2.00000
     26       2.8698      2.00000
     27       2.9729      2.00000
     28       3.0346      2.00000
     29       3.1768      2.00000
     30       3.3620      2.00000
     31       3.3981      2.00000
     32       3.4700      2.00000
     33       3.6426      2.00000
     34       3.6713      2.00000
     35       3.7235      2.00000
     36       3.8343      2.00000
     37       3.9313      2.00000
     38       4.0490      2.00000
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    488      70.1215      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
 -7.136   0.009  -0.010  -0.021   0.000  -7.363   0.009  -0.010
  0.009  -7.143  -0.007   0.002   0.011   0.009  -7.369  -0.007
 -0.010  -0.007  -7.153   0.004  -0.005  -0.010  -0.007  -7.380
 -0.021   0.002   0.004  -7.135   0.004  -0.021   0.002   0.004
  0.000   0.011  -0.005   0.004  -7.140   0.000   0.011  -0.005
 -7.363   0.009  -0.010  -0.021   0.000  -7.579   0.009  -0.010
  0.009  -7.369  -0.007   0.002   0.011   0.009  -7.586  -0.006
 -0.010  -0.007  -7.380   0.004  -0.005  -0.010  -0.006  -7.596
 -0.021   0.002   0.004  -7.362   0.004  -0.021   0.002   0.004
  0.000   0.011  -0.005   0.004  -7.367   0.000   0.011  -0.005
 -0.006   0.012   0.001  -0.006  -0.002  -0.005   0.013   0.000
 -0.012   0.024   0.001  -0.012  -0.003  -0.012   0.025   0.000
  0.051  -0.018  -0.037   0.002  -0.050   0.051  -0.018  -0.037
  0.002   0.035  -0.030   0.045  -0.011   0.002   0.035  -0.030
  0.050   0.002  -0.037  -0.039   0.058   0.050   0.002  -0.037
  0.067  -0.025  -0.047   0.002  -0.063   0.067  -0.025  -0.047
  0.002   0.046  -0.041   0.060  -0.013   0.002   0.046  -0.041
  0.063   0.002  -0.047  -0.051   0.075   0.064   0.002  -0.048
 total augmentation occupancy for first ion, spin component:           1
  2.694  -0.108  -0.318   0.416  -0.227  -3.882   0.123   0.412  -0.450   0.221  -0.242   0.016  -0.052   0.007  -0.068  -0.008
 -0.108   2.458  -0.096   0.329  -0.311   0.124  -3.530   0.093  -0.303   0.329  -0.042  -0.007   0.022  -0.136  -0.022   0.004
 -0.318  -0.096   2.573  -0.244   0.029   0.409   0.093  -3.718   0.272  -0.001   0.076  -0.008  -0.030   0.041  -0.026   0.015
  0.416   0.329  -0.244   2.627  -0.067  -0.457  -0.315   0.264  -3.854   0.101   0.118   0.015   0.003  -0.100   0.005  -0.001
 -0.227  -0.311   0.029  -0.067   2.805   0.230   0.329  -0.007   0.095  -3.915  -0.114  -0.005   0.040   0.005   0.045   0.003
 -3.882   0.124   0.409  -0.457   0.230   5.967  -0.095  -0.618   0.371  -0.211   0.361  -0.017   0.064   0.016   0.052   0.021
  0.123  -3.530   0.093  -0.315   0.329  -0.095   5.613  -0.024   0.275  -0.470   0.116   0.027  -0.024   0.117   0.024  -0.004
  0.412   0.093  -3.718   0.264  -0.007  -0.618  -0.024   5.718  -0.286  -0.069  -0.021   0.009   0.011  -0.063   0.013  -0.025
 -0.450  -0.303   0.272  -3.854   0.095   0.371   0.275  -0.286   6.056  -0.245  -0.116  -0.025   0.010   0.072  -0.049  -0.001
  0.221   0.329  -0.001   0.101  -3.915  -0.211  -0.470  -0.069  -0.245   6.020   0.115   0.001  -0.061   0.037   0.001  -0.014
 -0.242  -0.042   0.076   0.118  -0.114   0.361   0.116  -0.021  -0.116   0.115   2.148  -0.093  -0.060  -0.032  -0.034   0.014
  0.016  -0.007  -0.008   0.015  -0.005  -0.017   0.027   0.009  -0.025   0.001  -0.093   0.007  -0.004  -0.001   0.001   0.000
 -0.052   0.022  -0.030   0.003   0.040   0.064  -0.024   0.011   0.010  -0.061  -0.060  -0.004   0.297  -0.024  -0.013  -0.033
  0.007  -0.136   0.041  -0.100   0.005   0.016   0.117  -0.063   0.072   0.037  -0.032  -0.001  -0.024   0.285   0.031   0.003
 -0.068  -0.022  -0.026   0.005   0.045   0.052   0.024   0.013  -0.049   0.001  -0.034   0.001  -0.013   0.031   0.309   0.001
 -0.008   0.004   0.015  -0.001   0.003   0.021  -0.004  -0.025  -0.001  -0.014   0.014   0.000  -0.033   0.003   0.001   0.004
 -0.001   0.012   0.002  -0.002   0.002  -0.001  -0.004  -0.006   0.016  -0.014  -0.004   0.000   0.004  -0.032  -0.005  -0.000
 -0.010   0.003   0.017   0.018  -0.028   0.028  -0.003  -0.028  -0.030   0.043   0.016  -0.000   0.001  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.347E+02 0.108E+03 0.210E+02   -.376E+02 -.111E+03 -.198E+02   0.250E+01 0.212E+01 -.249E+00   -.293E-02 -.429E-02 0.910E-04
   0.171E+02 -.933E+02 0.476E+02   -.162E+02 0.929E+02 -.476E+02   -.209E+00 -.360E+00 -.305E+00   0.168E-02 0.166E-02 -.883E-03
   0.294E+02 -.114E+03 -.440E+01   -.301E+02 0.114E+03 0.307E+01   0.365E+00 0.119E+01 0.657E-01   0.366E-02 0.316E-02 0.970E-03
   -.358E+02 -.762E+02 -.405E+02   0.361E+02 0.746E+02 0.392E+02   -.216E+01 -.169E+00 -.111E+01   0.139E-02 0.285E-02 0.656E-03
   0.204E+02 -.674E+02 0.146E+02   -.204E+02 0.673E+02 -.119E+02   0.101E+00 0.268E+00 -.148E+01   -.117E-01 0.540E-02 -.396E-02
   -.163E+01 -.322E+02 -.322E+02   0.693E+01 0.297E+02 0.353E+02   -.213E+01 0.128E+01 -.112E+01   -.111E-01 0.615E-02 0.335E-02
   -.170E+02 0.153E+03 -.838E+02   0.158E+02 -.154E+03 0.835E+02   0.611E+00 0.159E-01 0.478E+00   -.212E-02 -.547E-02 -.116E-02
   -.153E+02 -.626E+02 0.208E+02   0.159E+02 0.617E+02 -.210E+02   -.596E+00 0.210E+01 0.782E+00   0.113E-01 0.857E-02 -.305E-02
   0.127E+02 0.813E+02 -.187E+02   -.132E+02 -.814E+02 0.187E+02   0.542E+00 0.136E+00 -.212E+01   0.112E-02 -.204E-02 -.168E-03
   0.160E+01 0.133E+02 0.510E+01   -.125E+01 -.134E+02 -.608E+01   0.564E+00 -.123E+01 0.422E+00   -.386E-02 -.181E-02 0.249E-02
   -.151E+02 -.747E+02 0.328E+02   0.155E+02 0.744E+02 -.316E+02   0.517E+00 0.340E+00 -.113E+01   -.479E-03 0.222E-02 0.994E-03
   -.240E+02 -.130E+01 -.303E+02   0.232E+02 0.335E+01 0.296E+02   0.120E+01 0.135E+01 0.993E+00   0.378E-02 -.822E-03 0.168E-03
   -.228E+02 0.698E+02 0.171E+02   0.221E+02 -.686E+02 -.176E+02   -.115E+00 -.176E+01 0.112E+01   0.558E-02 -.483E-02 -.605E-03
   0.340E+02 0.531E+02 0.213E+02   -.349E+02 -.534E+02 -.207E+02   -.108E+01 0.656E-02 0.443E-01   0.526E-02 0.663E-03 0.580E-03
   0.467E+01 -.351E+02 -.151E+02   -.440E+01 0.365E+02 0.159E+02   -.123E+01 -.477E+00 0.117E+01   -.466E-02 -.186E-03 -.209E-02
   -.210E+02 0.724E+02 0.476E+02   0.226E+02 -.720E+02 -.490E+02   -.684E+00 0.152E+00 -.454E+00   -.252E-02 -.209E-02 0.112E-02
 -----------------------------------------------------------------------------------------------
   0.181E+01 -.496E+01 0.289E+01   0.462E-13 -.284E-13 0.711E-14   -.180E+01 0.495E+01 -.289E+01   -.574E-02 0.913E-02 -.149E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.30701      4.38154      5.75871        -0.449405     -0.690657      0.999471
      5.23977      1.75742      5.61101         0.694392     -0.746078     -0.381132
      4.94357      1.29259      2.36391        -0.369178      1.190640     -1.265555
      2.52239      0.51958      2.76361        -1.940509     -1.787756     -2.390877
      0.37619      0.11208      0.27631         0.026132      0.189996      1.228572
      0.10255      6.40275      3.45775         3.155084     -1.192911      1.991299
      1.98600      4.72185      1.61216        -0.602237     -0.898862      0.177352
      3.73911      6.44260      0.26065         0.008735      1.162629      0.612611
      5.21520      4.51728      1.84814         0.073294      0.041806     -2.179805
      6.45650      3.09113      3.60073         0.909435     -1.341439     -0.556067
      2.13214      1.41637      5.07527         0.945261      0.030843      0.077902
      3.14423      2.88022      3.13191         0.364775      3.400555      0.328049
      3.71459      3.54874      6.26343        -0.805467     -0.569226      0.594340
      4.35955      5.52721      4.18745        -2.046042     -0.250284      0.609466
      1.20837      2.37474      0.87893        -0.960181      0.927534      1.952362
      2.01643      4.81048      4.91214         1.002338      0.531419     -1.799168
 -----------------------------------------------------------------------------------
    total drift:                                0.006425     -0.001791     -0.001179


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.25806167 eV

  energy  without entropy=     -176.26683130  energy(sigma->0) =     -176.26098488
 
 d Force = 0.8909297E-02[ 0.257E-02, 0.153E-01]  d Energy = 0.8949461E-02-0.402E-04
 d Force =-0.1347882E+01[-0.139E+01,-0.131E+01]  d Ewald  =-0.1347911E+01 0.287E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9972

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.258062  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.706932 eV

  maximum distance moved by ions :      0.22E-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= 1.985 BETA=-0.993
     LOOP+:  cpu time    3.42: real time    3.44


----------------------------------------- Iteration   35(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1929979E-01  (-0.6127891E-04)
 number of electron     111.9999947 magnetization 
 augmentation part       25.2633238 magnetization 

 Broyden mixing:
  rms(total) = 0.20907E-02    rms(broyden)= 0.20848E-02
  rms(prec ) = 0.27980E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6479.10012710
  -Hartree energ DENC   =      -997.46669298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.06364048
  PAW double counting   =     15399.79040696   -14547.91600007
  entropy T*S    EENTRO =         0.00888021
  eigenvalues    EBANDS =      -260.86132078
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.27736379 eV

  energy without entropy =     -176.28624399  energy(sigma->0) =     -176.28032386


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1891776E-03  (-0.2134465E-03)
 number of electron     111.9999947 magnetization 
 augmentation part       25.2636130 magnetization 

 Broyden mixing:
  rms(total) = 0.15848E-02    rms(broyden)= 0.15829E-02
  rms(prec ) = 0.22307E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9168
  0.9168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6479.10012710
  -Hartree energ DENC   =      -997.45400363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.06399436
  PAW double counting   =     15399.78744240   -14547.91244124
  entropy T*S    EENTRO =         0.00887064
  eigenvalues    EBANDS =      -260.87443014
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.27755297 eV

  energy without entropy =     -176.28642360  energy(sigma->0) =     -176.28050985


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




----------------------------------------- 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    0.30: 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  :   758
 total energy-change (2. order) : 0.4582398E-07  (-0.4846505E-05)
 number of electron     111.9999947 magnetization 
 augmentation part       25.2636130 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6479.10012710
  -Hartree energ DENC   =      -997.46264107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.06369956
  PAW double counting   =     15399.74332888   -14547.86764557
  entropy T*S    EENTRO =         0.00887316
  eigenvalues    EBANDS =      -260.86677212
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.27755292 eV

  energy without entropy =     -176.28642608  energy(sigma->0) =     -176.28051064


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




 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 -36.2025       2 -36.6035       3 -36.5209       4 -36.2736       5 -33.8432
       6 -33.8693       7 -33.9546       8 -34.1550       9 -34.8016      10 -35.0308
      11 -34.6263      12 -34.4331      13 -38.7880      14 -38.7061      15 -38.6873
      16 -38.9390
 
 
 
 E-fermi :   6.3068     XC(G=0): -12.6506     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7391      2.00000
      2     -24.5925      2.00000
      3     -24.5286      2.00000
      4     -24.4941      2.00000
      5     -24.4543      2.00000
      6     -24.4095      2.00000
      7     -24.3320      2.00000
      8     -24.2734      2.00000
      9     -24.1946      2.00000
     10     -24.1403      2.00000
     11     -24.0982      2.00000
     12     -23.9078      2.00000
     13      -1.3794      2.00000
     14       1.2314      2.00000
     15       1.3787      2.00000
     16       1.7104      2.00000
     17       1.7556      2.00000
     18       1.8261      2.00000
     19       1.8927      2.00000
     20       2.1726      2.00000
     21       2.2441      2.00000
     22       2.3599      2.00000
     23       2.4162      2.00000
     24       2.6309      2.00000
     25       2.6554      2.00000
     26       2.8662      2.00000
     27       2.9748      2.00000
     28       3.0270      2.00000
     29       3.1743      2.00000
     30       3.3631      2.00000
     31       3.4088      2.00000
     32       3.4708      2.00000
     33       3.6497      2.00000
     34       3.6720      2.00000
     35       3.7272      2.00000
     36       3.8317      2.00000
     37       3.9343      2.00000
     38       4.0536      2.00000
     39       4.2169      2.00000
     40       4.3038      2.00000
     41       4.3543      2.00000
     42       4.5116      2.00000
     43       4.7353      2.00000
     44       4.8276      2.00000
     45       4.9392      2.00000
     46       5.0154      2.00000
     47       5.1729      2.00000
     48       5.2627      2.00000
     49       5.3262      2.00000
     50       5.4097      2.00000
     51       5.6036      2.00000
     52       5.6863      2.00000
     53       5.8442      2.00000
     54       5.9978      2.00000
     55       6.2193      2.07031
     56       6.2576      1.92969
     57       6.8503     -0.00000
     58       7.0292     -0.00000
     59       7.1308     -0.00000
     60       7.3667     -0.00000
     61       7.5388     -0.00000
     62       7.5903     -0.00000
     63       7.7440     -0.00000
     64       7.8438     -0.00000
     65       7.9335     -0.00000
     66       8.0638     -0.00000
     67       8.0725     -0.00000
     68       8.1910      0.00000
     69       8.2662      0.00000
     70       8.4401      0.00000
     71       8.4880      0.00000
     72       8.6389      0.00000
     73       8.9288      0.00000
     74       9.0873      0.00000
     75       9.1511      0.00000
     76       9.2385      0.00000
     77       9.2765      0.00000
     78       9.4933      0.00000
     79       9.6176      0.00000
     80       9.7016      0.00000
     81       9.7660      0.00000
     82       9.8321      0.00000
     83       9.8686      0.00000
     84      10.0242      0.00000
     85      10.0714      0.00000
     86      10.2741      0.00000
     87      10.3291      0.00000
     88      10.5102      0.00000
     89      10.5420      0.00000
     90      10.6933      0.00000
     91      10.8612      0.00000
     92      11.0062      0.00000
     93      11.0677      0.00000
     94      11.2245      0.00000
     95      11.2739      0.00000
     96      11.5643      0.00000
     97      11.5778      0.00000
     98      11.6321      0.00000
     99      11.8742      0.00000
    100      12.0791      0.00000
    101      12.2152      0.00000
    102      12.3428      0.00000
    103      12.6198      0.00000
    104      12.7810      0.00000
    105      13.2546      0.00000
    106      14.7203      0.00000
    107      15.1861      0.00000
    108      15.7455      0.00000
    109      16.1453      0.00000
    110      16.3650      0.00000
    111      16.5383      0.00000
    112      16.8853      0.00000
    113      17.3628      0.00000
    114      17.4052      0.00000
    115      17.6944      0.00000
    116      17.7643      0.00000
    117      18.1091      0.00000
    118      18.3446      0.00000
    119      18.9267      0.00000
    120      19.1151      0.00000
    121      19.3320      0.00000
    122      19.4565      0.00000
    123      19.6413      0.00000
    124      19.9565      0.00000
    125      20.0301      0.00000
    126      20.2069      0.00000
    127      20.3786      0.00000
    128      20.4460      0.00000
    129      20.5589      0.00000
    130      20.6594      0.00000
    131      20.6714      0.00000
    132      20.8366      0.00000
    133      21.2737      0.00000
    134      21.5237      0.00000
    135      21.6990      0.00000
    136      21.8174      0.00000
    137      22.1718      0.00000
    138      22.2831      0.00000
    139      22.3184      0.00000
    140      22.5952      0.00000
    141      22.7675      0.00000
    142      22.8960      0.00000
    143      22.9440      0.00000
    144      23.0988      0.00000
    145      23.3783      0.00000
    146      23.4818      0.00000
    147      23.6656      0.00000
    148      24.0386      0.00000
    149      24.1305      0.00000
    150      24.4485      0.00000
    151      24.8555      0.00000
    152      24.9478      0.00000
    153      24.9889      0.00000
    154      25.1706      0.00000
    155      25.4763      0.00000
    156      25.5473      0.00000
    157      25.6279      0.00000
    158      25.8996      0.00000
    159      26.0765      0.00000
    160      26.1199      0.00000
    161      26.5756      0.00000
    162      26.7217      0.00000
    163      26.9306      0.00000
    164      27.1367      0.00000
    165      27.1934      0.00000
    166      27.5611      0.00000
    167      27.6144      0.00000
    168      28.0509      0.00000
    169      28.1731      0.00000
    170      28.3210      0.00000
    171      28.5006      0.00000
    172      28.7448      0.00000
    173      28.9666      0.00000
    174      29.0767      0.00000
    175      29.3522      0.00000
    176      29.4431      0.00000
    177      29.5063      0.00000
    178      29.9596      0.00000
    179      30.1334      0.00000
    180      30.3810      0.00000
    181      30.5376      0.00000
    182      30.7456      0.00000
    183      30.9022      0.00000
    184      31.1959      0.00000
    185      31.3393      0.00000
    186      31.4453      0.00000
    187      31.6923      0.00000
    188      31.8710      0.00000
    189      31.9189      0.00000
    190      32.1221      0.00000
    191      32.4175      0.00000
    192      32.5099      0.00000
    193      32.6487      0.00000
    194      32.8383      0.00000
    195      33.0158      0.00000
    196      33.1305      0.00000
    197      33.3016      0.00000
    198      33.3445      0.00000
    199      33.5146      0.00000
    200      33.8234      0.00000
    201      33.8850      0.00000
    202      33.9762      0.00000
    203      34.1726      0.00000
    204      34.3819      0.00000
    205      34.4804      0.00000
    206      34.5350      0.00000
    207      34.6447      0.00000
    208      34.7523      0.00000
    209      34.7865      0.00000
    210      34.9220      0.00000
    211      35.0142      0.00000
    212      35.1655      0.00000
    213      35.2386      0.00000
    214      35.5423      0.00000
    215      35.5855      0.00000
    216      35.8531      0.00000
    217      35.9936      0.00000
    218      36.1361      0.00000
    219      36.2962      0.00000
    220      36.3813      0.00000
    221      36.6011      0.00000
    222      36.6876      0.00000
    223      36.9117      0.00000
    224      36.9892      0.00000
    225      37.0788      0.00000
    226      37.3679      0.00000
    227      37.5331      0.00000
    228      37.5562      0.00000
    229      37.6742      0.00000
    230      37.8277      0.00000
    231      37.9166      0.00000
    232      38.1787      0.00000
    233      38.4448      0.00000
    234      38.4784      0.00000
    235      38.6033      0.00000
    236      38.7478      0.00000
    237      38.8354      0.00000
    238      38.9227      0.00000
    239      39.0209      0.00000
    240      39.1936      0.00000
    241      39.4394      0.00000
    242      39.5702      0.00000
    243      39.8220      0.00000
    244      39.9246      0.00000
    245      40.0878      0.00000
    246      40.1678      0.00000
    247      40.3109      0.00000
    248      40.4427      0.00000
    249      40.6066      0.00000
    250      40.7112      0.00000
    251      40.8688      0.00000
    252      41.0148      0.00000
    253      41.0789      0.00000
    254      41.1530      0.00000
    255      41.2488      0.00000
    256      41.4008      0.00000
    257      41.4764      0.00000
    258      41.5208      0.00000
    259      41.6043      0.00000
    260      41.6339      0.00000
    261      41.6633      0.00000
    262      41.6810      0.00000
    263      41.7236      0.00000
    264      41.7485      0.00000
    265      41.7546      0.00000
    266      41.7938      0.00000
    267      41.8243      0.00000
    268      41.8430      0.00000
    269      41.8666      0.00000
    270      41.8863      0.00000
    271      41.9082      0.00000
    272      41.9366      0.00000
    273      41.9790      0.00000
    274      41.9967      0.00000
    275      42.0301      0.00000
    276      42.0354      0.00000
    277      42.0694      0.00000
    278      42.0962      0.00000
    279      42.1339      0.00000
    280      42.1617      0.00000
    281      42.2168      0.00000
    282      42.2533      0.00000
    283      42.2975      0.00000
    284      42.3242      0.00000
    285      42.3659      0.00000
    286      42.4258      0.00000
    287      42.5040      0.00000
    288      42.5623      0.00000
    289      42.5987      0.00000
    290      42.6912      0.00000
    291      42.7863      0.00000
    292      43.0143      0.00000
    293      43.0806      0.00000
    294      43.1912      0.00000
    295      43.3429      0.00000
    296      43.5828      0.00000
    297      43.7102      0.00000
    298      43.7657      0.00000
    299      43.8477      0.00000
    300      44.2718      0.00000
    301      44.3605      0.00000
    302      44.5488      0.00000
    303      44.6406      0.00000
    304      44.7744      0.00000
    305      44.8304      0.00000
    306      45.0119      0.00000
    307      45.2023      0.00000
    308      45.4967      0.00000
    309      45.5266      0.00000
    310      45.8342      0.00000
    311      46.0346      0.00000
    312      46.1303      0.00000
    313      46.2753      0.00000
    314      46.3324      0.00000
    315      46.5532      0.00000
    316      46.7355      0.00000
    317      46.8322      0.00000
    318      46.9058      0.00000
    319      46.9570      0.00000
    320      47.2477      0.00000
    321      47.3530      0.00000
    322      47.4403      0.00000
    323      47.5071      0.00000
    324      47.5879      0.00000
    325      47.6375      0.00000
    326      47.6534      0.00000
    327      47.6732      0.00000
    328      47.7283      0.00000
    329      47.8061      0.00000
    330      47.8319      0.00000
    331      47.9268      0.00000
    332      47.9344      0.00000
    333      47.9606      0.00000
    334      48.0647      0.00000
    335      48.0772      0.00000
    336      48.1702      0.00000
    337      48.3767      0.00000
    338      48.4696      0.00000
    339      48.6241      0.00000
    340      48.8406      0.00000
    341      48.9730      0.00000
    342      49.1054      0.00000
    343      49.2510      0.00000
    344      49.3699      0.00000
    345      49.5541      0.00000
    346      49.7145      0.00000
    347      49.8717      0.00000
    348      50.1268      0.00000
    349      50.2690      0.00000
    350      50.3541      0.00000
    351      50.5862      0.00000
    352      50.6600      0.00000
    353      50.8414      0.00000
    354      51.0063      0.00000
    355      51.1687      0.00000
    356      51.3418      0.00000
    357      51.6141      0.00000
    358      51.7271      0.00000
    359      51.7916      0.00000
    360      51.8808      0.00000
    361      52.0295      0.00000
    362      52.1538      0.00000
    363      52.3297      0.00000
    364      52.5191      0.00000
    365      52.7281      0.00000
    366      52.7531      0.00000
    367      52.8586      0.00000
    368      52.9535      0.00000
    369      53.2051      0.00000
    370      53.3209      0.00000
    371      53.4356      0.00000
    372      53.5535      0.00000
    373      53.5782      0.00000
    374      53.7276      0.00000
    375      53.7894      0.00000
    376      54.0450      0.00000
    377      54.0742      0.00000
    378      54.2757      0.00000
    379      54.4716      0.00000
    380      54.5906      0.00000
    381      54.7138      0.00000
    382      54.7862      0.00000
    383      55.0184      0.00000
    384      55.2186      0.00000
    385      55.2724      0.00000
    386      55.4831      0.00000
    387      55.5676      0.00000
    388      55.6262      0.00000
    389      55.7230      0.00000
    390      55.9605      0.00000
    391      56.0484      0.00000
    392      56.1665      0.00000
    393      56.4668      0.00000
    394      56.6304      0.00000
    395      56.7944      0.00000
    396      56.9558      0.00000
    397      57.0490      0.00000
    398      57.1871      0.00000
    399      57.2527      0.00000
    400      57.4608      0.00000
    401      57.5171      0.00000
    402      57.6374      0.00000
    403      57.6971      0.00000
    404      57.9206      0.00000
    405      58.0117      0.00000
    406      58.1984      0.00000
    407      58.3367      0.00000
    408      58.4744      0.00000
    409      58.5764      0.00000
    410      58.6109      0.00000
    411      58.7258      0.00000
    412      58.9453      0.00000
    413      58.9740      0.00000
    414      59.1034      0.00000
    415      59.2820      0.00000
    416      59.4634      0.00000
    417      59.5099      0.00000
    418      59.6047      0.00000
    419      59.8084      0.00000
    420      59.9406      0.00000
    421      60.0228      0.00000
    422      60.1447      0.00000
    423      60.2634      0.00000
    424      60.3784      0.00000
    425      60.5031      0.00000
    426      60.7095      0.00000
    427      60.8276      0.00000
    428      60.8858      0.00000
    429      60.9688      0.00000
    430      61.3084      0.00000
    431      61.3876      0.00000
    432      61.6238      0.00000
    433      61.6879      0.00000
    434      61.8125      0.00000
    435      61.9892      0.00000
    436      62.0443      0.00000
    437      62.2273      0.00000
    438      62.2837      0.00000
    439      62.5000      0.00000
    440      62.5674      0.00000
    441      62.7873      0.00000
    442      62.9891      0.00000
    443      63.1885      0.00000
    444      63.3136      0.00000
    445      63.4400      0.00000
    446      63.6354      0.00000
    447      63.6645      0.00000
    448      63.7510      0.00000
    449      63.8026      0.00000
    450      64.0311      0.00000
    451      64.1020      0.00000
    452      64.2361      0.00000
    453      64.2953      0.00000
    454      64.4105      0.00000
    455      64.6255      0.00000
    456      64.6695      0.00000
    457      64.7662      0.00000
    458      64.8982      0.00000
    459      65.0274      0.00000
    460      65.1516      0.00000
    461      65.2874      0.00000
    462      65.4529      0.00000
    463      65.5657      0.00000
    464      65.7572      0.00000
    465      65.8094      0.00000
    466      65.9849      0.00000
    467      66.1198      0.00000
    468      66.2026      0.00000
    469      66.3765      0.00000
    470      66.4629      0.00000
    471      66.5512      0.00000
    472      66.6774      0.00000
    473      66.9388      0.00000
    474      67.3299      0.00000
    475      67.5010      0.00000
    476      67.6884      0.00000
    477      67.7757      0.00000
    478      68.1564      0.00000
    479      68.4075      0.00000
    480      68.4729      0.00000
    481      68.7275      0.00000
    482      68.9372      0.00000
    483      69.2057      0.00000
    484      69.2346      0.00000
    485      69.4981      0.00000
    486      69.7331      0.00000
    487      69.8194      0.00000
    488      70.1233      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
 -7.135   0.009  -0.011  -0.021   0.000  -7.362   0.009  -0.010
  0.009  -7.142  -0.007   0.002   0.012   0.009  -7.369  -0.007
 -0.011  -0.007  -7.153   0.004  -0.005  -0.010  -0.007  -7.379
 -0.021   0.002   0.004  -7.135   0.004  -0.021   0.002   0.004
  0.000   0.012  -0.005   0.004  -7.139   0.000   0.012  -0.005
 -7.362   0.009  -0.010  -0.021   0.000  -7.579   0.009  -0.010
  0.009  -7.369  -0.007   0.002   0.012   0.009  -7.585  -0.007
 -0.010  -0.007  -7.379   0.004  -0.005  -0.010  -0.007  -7.596
 -0.021   0.002   0.004  -7.362   0.004  -0.021   0.002   0.004
  0.000   0.012  -0.005   0.004  -7.366   0.000   0.012  -0.005
 -0.006   0.013   0.001  -0.006  -0.001  -0.005   0.013   0.000
 -0.012   0.025   0.001  -0.012  -0.003  -0.012   0.025   0.000
  0.052  -0.019  -0.038   0.002  -0.050   0.052  -0.019  -0.038
  0.002   0.036  -0.031   0.046  -0.011   0.002   0.036  -0.031
  0.051   0.002  -0.038  -0.040   0.060   0.051   0.002  -0.038
  0.068  -0.027  -0.048   0.002  -0.064   0.069  -0.027  -0.048
  0.002   0.047  -0.042   0.061  -0.013   0.002   0.047  -0.043
  0.065   0.002  -0.048  -0.053   0.077   0.066   0.002  -0.049
 total augmentation occupancy for first ion, spin component:           1
  2.701  -0.108  -0.312   0.421  -0.230  -3.892   0.124   0.403  -0.454   0.224  -0.239   0.016  -0.054   0.006  -0.067  -0.008
 -0.108   2.469  -0.096   0.326  -0.312   0.126  -3.545   0.094  -0.300   0.329  -0.036  -0.008   0.023  -0.138  -0.021   0.005
 -0.312  -0.096   2.589  -0.245   0.032   0.401   0.093  -3.739   0.273  -0.003   0.070  -0.007  -0.029   0.042  -0.027   0.016
  0.421   0.326  -0.245   2.638  -0.063  -0.462  -0.313   0.266  -3.869   0.095   0.118   0.015   0.003  -0.102   0.005  -0.001
 -0.230  -0.312   0.032  -0.063   2.810   0.233   0.330  -0.009   0.089  -3.921  -0.115  -0.005   0.041   0.005   0.046   0.003
 -3.892   0.126   0.401  -0.462   0.233   5.979  -0.098  -0.607   0.376  -0.215   0.356  -0.017   0.066   0.018   0.054   0.022
  0.124  -3.545   0.093  -0.313   0.330  -0.098   5.634  -0.026   0.273  -0.468   0.111   0.028  -0.025   0.121   0.025  -0.005
  0.403   0.094  -3.739   0.266  -0.009  -0.607  -0.026   5.743  -0.288  -0.069  -0.014   0.009   0.011  -0.063   0.013  -0.026
 -0.454  -0.300   0.273  -3.869   0.089   0.376   0.273  -0.288   6.078  -0.238  -0.114  -0.026   0.012   0.073  -0.049  -0.001
  0.224   0.329  -0.003   0.095  -3.921  -0.215  -0.468  -0.069  -0.238   6.029   0.115   0.002  -0.064   0.036  -0.000  -0.014
 -0.239  -0.036   0.070   0.118  -0.115   0.356   0.111  -0.014  -0.114   0.115   2.150  -0.093  -0.058  -0.033  -0.034   0.014
  0.016  -0.008  -0.007   0.015  -0.005  -0.017   0.028   0.009  -0.026   0.002  -0.093   0.007  -0.004  -0.001   0.001   0.000
 -0.054   0.023  -0.029   0.003   0.041   0.066  -0.025   0.011   0.012  -0.064  -0.058  -0.004   0.297  -0.025  -0.013  -0.033
  0.006  -0.138   0.042  -0.102   0.005   0.018   0.121  -0.063   0.073   0.036  -0.033  -0.001  -0.025   0.286   0.031   0.003
 -0.067  -0.021  -0.027   0.005   0.046   0.054   0.025   0.013  -0.049  -0.000  -0.034   0.001  -0.013   0.031   0.309   0.001
 -0.008   0.005   0.016  -0.001   0.003   0.022  -0.005  -0.026  -0.001  -0.014   0.014   0.000  -0.033   0.003   0.001   0.004
 -0.000   0.012   0.002  -0.003   0.002  -0.001  -0.004  -0.006   0.017  -0.014  -0.004   0.000   0.004  -0.032  -0.005  -0.000
 -0.011   0.003   0.017   0.018  -0.029   0.029  -0.003  -0.029  -0.031   0.045   0.016  -0.000   0.001  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.350E+02 0.109E+03 0.209E+02   -.381E+02 -.112E+03 -.195E+02   0.253E+01 0.205E+01 -.246E+00   -.225E-02 -.975E-03 0.336E-02
   0.179E+02 -.936E+02 0.473E+02   -.170E+02 0.933E+02 -.474E+02   -.233E+00 -.326E+00 -.270E+00   0.111E-02 0.138E-02 0.193E-02
   0.298E+02 -.113E+03 -.398E+01   -.306E+02 0.113E+03 0.265E+01   0.378E+00 0.117E+01 0.403E-01   0.123E-02 -.189E-03 -.129E-02
   -.365E+02 -.771E+02 -.419E+02   0.366E+02 0.757E+02 0.409E+02   -.212E+01 -.144E+00 -.118E+01   0.678E-03 -.212E-02 -.417E-02
   0.219E+02 -.680E+02 0.134E+02   -.220E+02 0.681E+02 -.106E+02   0.147E+00 0.193E+00 -.154E+01   -.651E-02 -.564E-02 0.367E-02
   -.786E+00 -.331E+02 -.311E+02   0.596E+01 0.306E+02 0.342E+02   -.207E+01 0.127E+01 -.115E+01   -.506E-02 -.162E-02 -.512E-02
   -.168E+02 0.154E+03 -.841E+02   0.156E+02 -.155E+03 0.838E+02   0.621E+00 0.416E-01 0.480E+00   0.827E-03 0.198E-02 -.108E-02
   -.175E+02 -.638E+02 0.212E+02   0.182E+02 0.629E+02 -.214E+02   -.618E+00 0.207E+01 0.802E+00   0.441E-02 -.303E-02 0.705E-02
   0.131E+02 0.810E+02 -.192E+02   -.136E+02 -.811E+02 0.191E+02   0.465E+00 0.195E+00 -.204E+01   0.295E-03 0.226E-03 -.149E-02
   0.195E+01 0.135E+02 0.493E+01   -.158E+01 -.137E+02 -.588E+01   0.570E+00 -.123E+01 0.438E+00   -.269E-02 0.126E-02 -.336E-03
   -.162E+02 -.748E+02 0.345E+02   0.166E+02 0.745E+02 -.335E+02   0.578E+00 0.300E+00 -.121E+01   0.803E-04 -.288E-04 0.588E-03
   -.242E+02 -.545E+00 -.305E+02   0.234E+02 0.251E+01 0.299E+02   0.126E+01 0.129E+01 0.999E+00   0.257E-02 0.550E-03 -.386E-02
   -.234E+02 0.705E+02 0.173E+02   0.227E+02 -.694E+02 -.179E+02   -.133E+00 -.178E+01 0.106E+01   0.375E-02 0.106E-02 0.377E-02
   0.336E+02 0.530E+02 0.222E+02   -.346E+02 -.533E+02 -.217E+02   -.115E+01 0.903E-01 -.342E-01   0.364E-02 -.238E-03 -.173E-02
   0.526E+01 -.343E+02 -.153E+02   -.500E+01 0.357E+02 0.161E+02   -.131E+01 -.473E+00 0.125E+01   -.253E-02 0.198E-02 0.200E-02
   -.216E+02 0.726E+02 0.473E+02   0.233E+02 -.722E+02 -.487E+02   -.674E+00 0.129E+00 -.420E+00   -.219E-02 -.189E-03 0.150E-02
 -----------------------------------------------------------------------------------------------
   0.178E+01 -.485E+01 0.303E+01   0.107E-12 -.284E-13 -.142E-13   -.177E+01 0.485E+01 -.303E+01   -.263E-02 -.560E-02 0.479E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.31100      4.38543      5.75004        -0.511694     -0.804284      1.079363
      5.23863      1.75496      5.60832         0.646209     -0.667423     -0.344456
      4.94268      1.29507      2.36939        -0.372080      1.177216     -1.294726
      2.52406      0.51431      2.75914        -1.946141     -1.590979     -2.238790
      0.37314      0.11203      0.27733         0.052068      0.203105      1.211824
      0.10368      6.40601      3.46020         3.099052     -1.252401      1.948385
      1.98491      4.72466      1.61109        -0.602306     -0.928235      0.205825
      3.73439      6.43983      0.26110         0.111282      1.204857      0.606169
      5.22137      4.51471      1.84228         0.000384      0.110886     -2.104521
      6.45985      3.09166      3.59624         0.936879     -1.391655     -0.515698
      2.12427      1.41824      5.08704         1.057501      0.015482     -0.213415
      3.13924      2.88113      3.13230         0.387936      3.250619      0.359594
      3.71558      3.54969      6.26952        -0.827388     -0.612131      0.498803
      4.36070      5.51863      4.19062        -2.062345     -0.141757      0.479863
      1.21091      2.37850      0.87650        -1.045200      0.894082      2.068574
      2.01702      4.81270      4.90750         1.082855      0.528477     -1.744564
 -----------------------------------------------------------------------------------
    total drift:                                0.007011     -0.004142      0.002231


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.27755292 eV

  energy  without entropy=     -176.28642608  energy(sigma->0) =     -176.28051064
 
 d Force = 0.1945794E-01[ 0.128E-01, 0.261E-01]  d Energy = 0.1949125E-01-0.333E-04
 d Force =-0.1326482E+01[-0.137E+01,-0.128E+01]  d Ewald  =-0.1326513E+01 0.312E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9938

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.277553  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.726423 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= 1.976 BETA=-0.984
     LOOP+:  cpu time    3.40: real time    3.42


----------------------------------------- Iteration   36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.32: real time    1.33
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2840967E-01  (-0.1112120E-03)
 number of electron     111.9999963 magnetization 
 augmentation part       25.2625028 magnetization 

 Broyden mixing:
  rms(total) = 0.20780E-02    rms(broyden)= 0.20744E-02
  rms(prec ) = 0.23141E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6477.80912739
  -Hartree energ DENC   =      -998.85938552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05229788
  PAW double counting   =     15404.67674225   -14552.79548830
  entropy T*S    EENTRO =         0.00833941
  eigenvalues    EBANDS =      -260.80587566
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.30596264 eV

  energy without entropy =     -176.31430205  energy(sigma->0) =     -176.30874244


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.68

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.2263571E-03  (-0.2497748E-03)
 number of electron     111.9999963 magnetization 
 augmentation part       25.2623811 magnetization 

 Broyden mixing:
  rms(total) = 0.16000E-02    rms(broyden)= 0.15985E-02
  rms(prec ) = 0.18760E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9238
  0.9238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6477.80912739
  -Hartree energ DENC   =      -998.86207985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05234686
  PAW double counting   =     15404.56840210   -14552.68641503
  entropy T*S    EENTRO =         0.00831514
  eigenvalues    EBANDS =      -260.80406757
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.30618899 eV

  energy without entropy =     -176.31450414  energy(sigma->0) =     -176.30896071


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




----------------------------------------- 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    0.32: 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  :   777
 total energy-change (2. order) :-0.1902342E-05  (-0.6691167E-05)
 number of electron     111.9999963 magnetization 
 augmentation part       25.2623811 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6477.80912739
  -Hartree energ DENC   =      -998.86123762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05236971
  PAW double counting   =     15404.53288639   -14552.65051920
  entropy T*S    EENTRO =         0.00831927
  eigenvalues    EBANDS =      -260.80527310
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.30619090 eV

  energy without entropy =     -176.31451016  energy(sigma->0) =     -176.30896398


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




 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 -36.2018       2 -36.6115       3 -36.5222       4 -36.2806       5 -33.8424
       6 -33.8775       7 -33.9482       8 -34.1493       9 -34.8084      10 -35.0229
      11 -34.6205      12 -34.4390      13 -38.7855      14 -38.7076      15 -38.6779
      16 -38.9334
 
 
 
 E-fermi :   6.3123     XC(G=0): -12.6508     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7383      2.00000
      2     -24.5914      2.00000
      3     -24.5281      2.00000
      4     -24.4956      2.00000
      5     -24.4507      2.00000
      6     -24.4102      2.00000
      7     -24.3352      2.00000
      8     -24.2757      2.00000
      9     -24.1979      2.00000
     10     -24.1404      2.00000
     11     -24.0925      2.00000
     12     -23.9065      2.00000
     13      -1.3796      2.00000
     14       1.2319      2.00000
     15       1.3808      2.00000
     16       1.7085      2.00000
     17       1.7573      2.00000
     18       1.8229      2.00000
     19       1.8942      2.00000
     20       2.1720      2.00000
     21       2.2431      2.00000
     22       2.3657      2.00000
     23       2.4173      2.00000
     24       2.6303      2.00000
     25       2.6543      2.00000
     26       2.8621      2.00000
     27       2.9762      2.00000
     28       3.0207      2.00000
     29       3.1724      2.00000
     30       3.3638      2.00000
     31       3.4179      2.00000
     32       3.4742      2.00000
     33       3.6564      2.00000
     34       3.6730      2.00000
     35       3.7323      2.00000
     36       3.8286      2.00000
     37       3.9390      2.00000
     38       4.0575      2.00000
     39       4.2223      2.00000
     40       4.3101      2.00000
     41       4.3513      2.00000
     42       4.5148      2.00000
     43       4.7324      2.00000
     44       4.8226      2.00000
     45       4.9403      2.00000
     46       5.0194      2.00000
     47       5.1730      2.00000
     48       5.2587      2.00000
     49       5.3260      2.00000
     50       5.4007      2.00000
     51       5.6025      2.00000
     52       5.6964      2.00000
     53       5.8466      2.00000
     54       5.9983      2.00000
     55       6.2112      2.05816
     56       6.2618      1.94184
     57       6.8508     -0.00000
     58       7.0356     -0.00000
     59       7.1313     -0.00000
     60       7.3737     -0.00000
     61       7.5332     -0.00000
     62       7.5950     -0.00000
     63       7.7360     -0.00000
     64       7.8354     -0.00000
     65       7.9282     -0.00000
     66       8.0568     -0.00000
     67       8.0783     -0.00000
     68       8.2003      0.00000
     69       8.2617      0.00000
     70       8.4427      0.00000
     71       8.4904      0.00000
     72       8.6400      0.00000
     73       8.9162      0.00000
     74       9.0846      0.00000
     75       9.1626      0.00000
     76       9.2323      0.00000
     77       9.2887      0.00000
     78       9.4924      0.00000
     79       9.6201      0.00000
     80       9.7007      0.00000
     81       9.7639      0.00000
     82       9.8370      0.00000
     83       9.8594      0.00000
     84      10.0278      0.00000
     85      10.0749      0.00000
     86      10.2756      0.00000
     87      10.3414      0.00000
     88      10.5072      0.00000
     89      10.5455      0.00000
     90      10.6926      0.00000
     91      10.8517      0.00000
     92      10.9988      0.00000
     93      11.0530      0.00000
     94      11.2243      0.00000
     95      11.2729      0.00000
     96      11.5636      0.00000
     97      11.5730      0.00000
     98      11.6352      0.00000
     99      11.8707      0.00000
    100      12.0811      0.00000
    101      12.2212      0.00000
    102      12.3471      0.00000
    103      12.6103      0.00000
    104      12.7687      0.00000
    105      13.2507      0.00000
    106      14.7130      0.00000
    107      15.1914      0.00000
    108      15.7605      0.00000
    109      16.1484      0.00000
    110      16.3633      0.00000
    111      16.5360      0.00000
    112      16.8885      0.00000
    113      17.3699      0.00000
    114      17.4064      0.00000
    115      17.7028      0.00000
    116      17.7825      0.00000
    117      18.1091      0.00000
    118      18.3399      0.00000
    119      18.9268      0.00000
    120      19.0966      0.00000
    121      19.3230      0.00000
    122      19.4441      0.00000
    123      19.6421      0.00000
    124      19.9672      0.00000
    125      20.0567      0.00000
    126      20.1989      0.00000
    127      20.3765      0.00000
    128      20.4497      0.00000
    129      20.5590      0.00000
    130      20.6572      0.00000
    131      20.6700      0.00000
    132      20.8296      0.00000
    133      21.2719      0.00000
    134      21.5231      0.00000
    135      21.6904      0.00000
    136      21.8205      0.00000
    137      22.1720      0.00000
    138      22.2784      0.00000
    139      22.3253      0.00000
    140      22.5879      0.00000
    141      22.7778      0.00000
    142      22.9029      0.00000
    143      22.9498      0.00000
    144      23.0953      0.00000
    145      23.3655      0.00000
    146      23.4851      0.00000
    147      23.6725      0.00000
    148      24.0383      0.00000
    149      24.1375      0.00000
    150      24.4405      0.00000
    151      24.8686      0.00000
    152      24.9400      0.00000
    153      24.9960      0.00000
    154      25.2037      0.00000
    155      25.4708      0.00000
    156      25.5476      0.00000
    157      25.6236      0.00000
    158      25.8928      0.00000
    159      26.0630      0.00000
    160      26.1061      0.00000
    161      26.5607      0.00000
    162      26.7277      0.00000
    163      26.9287      0.00000
    164      27.1429      0.00000
    165      27.1776      0.00000
    166      27.5665      0.00000
    167      27.6043      0.00000
    168      28.0266      0.00000
    169      28.1847      0.00000
    170      28.3122      0.00000
    171      28.5135      0.00000
    172      28.7343      0.00000
    173      28.9760      0.00000
    174      29.0888      0.00000
    175      29.3417      0.00000
    176      29.4442      0.00000
    177      29.5075      0.00000
    178      29.9640      0.00000
    179      30.1336      0.00000
    180      30.3824      0.00000
    181      30.5452      0.00000
    182      30.7480      0.00000
    183      30.8912      0.00000
    184      31.1818      0.00000
    185      31.3451      0.00000
    186      31.4508      0.00000
    187      31.7162      0.00000
    188      31.8703      0.00000
    189      31.9205      0.00000
    190      32.1086      0.00000
    191      32.4067      0.00000
    192      32.5061      0.00000
    193      32.6458      0.00000
    194      32.8312      0.00000
    195      33.0179      0.00000
    196      33.1218      0.00000
    197      33.2793      0.00000
    198      33.3624      0.00000
    199      33.5117      0.00000
    200      33.8239      0.00000
    201      33.8892      0.00000
    202      33.9705      0.00000
    203      34.1815      0.00000
    204      34.3751      0.00000
    205      34.4820      0.00000
    206      34.5451      0.00000
    207      34.6432      0.00000
    208      34.7557      0.00000
    209      34.7849      0.00000
    210      34.9268      0.00000
    211      35.0014      0.00000
    212      35.1723      0.00000
    213      35.2388      0.00000
    214      35.5400      0.00000
    215      35.5838      0.00000
    216      35.8512      0.00000
    217      36.0025      0.00000
    218      36.1297      0.00000
    219      36.2915      0.00000
    220      36.3788      0.00000
    221      36.5797      0.00000
    222      36.6899      0.00000
    223      36.9158      0.00000
    224      36.9788      0.00000
    225      37.0603      0.00000
    226      37.3713      0.00000
    227      37.5324      0.00000
    228      37.5468      0.00000
    229      37.6681      0.00000
    230      37.8319      0.00000
    231      37.9185      0.00000
    232      38.1716      0.00000
    233      38.4435      0.00000
    234      38.5001      0.00000
    235      38.6034      0.00000
    236      38.7549      0.00000
    237      38.8533      0.00000
    238      38.9257      0.00000
    239      39.0149      0.00000
    240      39.1862      0.00000
    241      39.4477      0.00000
    242      39.5780      0.00000
    243      39.8397      0.00000
    244      39.9293      0.00000
    245      40.0610      0.00000
    246      40.1628      0.00000
    247      40.3321      0.00000
    248      40.4560      0.00000
    249      40.5980      0.00000
    250      40.7185      0.00000
    251      40.8759      0.00000
    252      41.0206      0.00000
    253      41.0718      0.00000
    254      41.1498      0.00000
    255      41.2476      0.00000
    256      41.3946      0.00000
    257      41.4768      0.00000
    258      41.5260      0.00000
    259      41.6128      0.00000
    260      41.6431      0.00000
    261      41.6671      0.00000
    262      41.6846      0.00000
    263      41.7218      0.00000
    264      41.7513      0.00000
    265      41.7572      0.00000
    266      41.7930      0.00000
    267      41.8270      0.00000
    268      41.8472      0.00000
    269      41.8720      0.00000
    270      41.8869      0.00000
    271      41.9006      0.00000
    272      41.9400      0.00000
    273      41.9799      0.00000
    274      41.9961      0.00000
    275      42.0280      0.00000
    276      42.0345      0.00000
    277      42.0725      0.00000
    278      42.1001      0.00000
    279      42.1412      0.00000
    280      42.1625      0.00000
    281      42.2160      0.00000
    282      42.2513      0.00000
    283      42.2982      0.00000
    284      42.3222      0.00000
    285      42.3712      0.00000
    286      42.4311      0.00000
    287      42.5052      0.00000
    288      42.5618      0.00000
    289      42.5968      0.00000
    290      42.6976      0.00000
    291      42.7749      0.00000
    292      43.0061      0.00000
    293      43.0831      0.00000
    294      43.2053      0.00000
    295      43.3441      0.00000
    296      43.5805      0.00000
    297      43.6951      0.00000
    298      43.7577      0.00000
    299      43.8354      0.00000
    300      44.2734      0.00000
    301      44.3651      0.00000
    302      44.5453      0.00000
    303      44.6366      0.00000
    304      44.7683      0.00000
    305      44.8400      0.00000
    306      45.0023      0.00000
    307      45.2109      0.00000
    308      45.4787      0.00000
    309      45.5364      0.00000
    310      45.8233      0.00000
    311      46.0368      0.00000
    312      46.1188      0.00000
    313      46.2823      0.00000
    314      46.3326      0.00000
    315      46.5477      0.00000
    316      46.7302      0.00000
    317      46.8313      0.00000
    318      46.8942      0.00000
    319      46.9656      0.00000
    320      47.2481      0.00000
    321      47.3504      0.00000
    322      47.4420      0.00000
    323      47.5093      0.00000
    324      47.5970      0.00000
    325      47.6478      0.00000
    326      47.6488      0.00000
    327      47.6749      0.00000
    328      47.7320      0.00000
    329      47.7986      0.00000
    330      47.8287      0.00000
    331      47.9158      0.00000
    332      47.9302      0.00000
    333      47.9661      0.00000
    334      48.0557      0.00000
    335      48.0854      0.00000
    336      48.1608      0.00000
    337      48.3688      0.00000
    338      48.4720      0.00000
    339      48.6227      0.00000
    340      48.8572      0.00000
    341      48.9780      0.00000
    342      49.1020      0.00000
    343      49.2416      0.00000
    344      49.3677      0.00000
    345      49.5640      0.00000
    346      49.7118      0.00000
    347      49.8828      0.00000
    348      50.1367      0.00000
    349      50.2692      0.00000
    350      50.3459      0.00000
    351      50.5952      0.00000
    352      50.6720      0.00000
    353      50.8245      0.00000
    354      51.0140      0.00000
    355      51.1642      0.00000
    356      51.3293      0.00000
    357      51.6085      0.00000
    358      51.7223      0.00000
    359      51.7902      0.00000
    360      51.9118      0.00000
    361      52.0391      0.00000
    362      52.1618      0.00000
    363      52.3167      0.00000
    364      52.5177      0.00000
    365      52.7112      0.00000
    366      52.7595      0.00000
    367      52.8612      0.00000
    368      52.9435      0.00000
    369      53.2062      0.00000
    370      53.3258      0.00000
    371      53.4318      0.00000
    372      53.5325      0.00000
    373      53.5924      0.00000
    374      53.7227      0.00000
    375      53.8126      0.00000
    376      54.0450      0.00000
    377      54.0945      0.00000
    378      54.2721      0.00000
    379      54.4638      0.00000
    380      54.5887      0.00000
    381      54.7240      0.00000
    382      54.7765      0.00000
    383      55.0380      0.00000
    384      55.2307      0.00000
    385      55.2666      0.00000
    386      55.4769      0.00000
    387      55.5671      0.00000
    388      55.6362      0.00000
    389      55.7229      0.00000
    390      55.9509      0.00000
    391      56.0424      0.00000
    392      56.1815      0.00000
    393      56.4625      0.00000
    394      56.6321      0.00000
    395      56.8015      0.00000
    396      56.9708      0.00000
    397      57.0514      0.00000
    398      57.1868      0.00000
    399      57.2586      0.00000
    400      57.4691      0.00000
    401      57.5088      0.00000
    402      57.6287      0.00000
    403      57.6795      0.00000
    404      57.9160      0.00000
    405      58.0123      0.00000
    406      58.1923      0.00000
    407      58.3526      0.00000
    408      58.4615      0.00000
    409      58.5731      0.00000
    410      58.6011      0.00000
    411      58.7265      0.00000
    412      58.9443      0.00000
    413      58.9526      0.00000
    414      59.1119      0.00000
    415      59.2903      0.00000
    416      59.4756      0.00000
    417      59.4956      0.00000
    418      59.5945      0.00000
    419      59.8129      0.00000
    420      59.9450      0.00000
    421      60.0050      0.00000
    422      60.1494      0.00000
    423      60.2743      0.00000
    424      60.3742      0.00000
    425      60.4927      0.00000
    426      60.7044      0.00000
    427      60.8420      0.00000
    428      60.8971      0.00000
    429      60.9775      0.00000
    430      61.2837      0.00000
    431      61.3521      0.00000
    432      61.6367      0.00000
    433      61.6903      0.00000
    434      61.8078      0.00000
    435      61.9953      0.00000
    436      62.0421      0.00000
    437      62.2453      0.00000
    438      62.2731      0.00000
    439      62.5052      0.00000
    440      62.5697      0.00000
    441      62.7786      0.00000
    442      62.9948      0.00000
    443      63.1924      0.00000
    444      63.3121      0.00000
    445      63.4386      0.00000
    446      63.6435      0.00000
    447      63.6625      0.00000
    448      63.7378      0.00000
    449      63.8101      0.00000
    450      64.0164      0.00000
    451      64.1017      0.00000
    452      64.2231      0.00000
    453      64.3088      0.00000
    454      64.4142      0.00000
    455      64.6199      0.00000
    456      64.6720      0.00000
    457      64.7663      0.00000
    458      64.8962      0.00000
    459      65.0279      0.00000
    460      65.1534      0.00000
    461      65.2836      0.00000
    462      65.4481      0.00000
    463      65.5619      0.00000
    464      65.7514      0.00000
    465      65.8032      0.00000
    466      65.9679      0.00000
    467      66.1140      0.00000
    468      66.1948      0.00000
    469      66.3907      0.00000
    470      66.4433      0.00000
    471      66.5708      0.00000
    472      66.6624      0.00000
    473      66.9430      0.00000
    474      67.3276      0.00000
    475      67.4964      0.00000
    476      67.6936      0.00000
    477      67.7789      0.00000
    478      68.1665      0.00000
    479      68.4102      0.00000
    480      68.4623      0.00000
    481      68.7485      0.00000
    482      68.9252      0.00000
    483      69.1511      0.00000
    484      69.2208      0.00000
    485      69.5255      0.00000
    486      69.7433      0.00000
    487      69.7745      0.00000
    488      69.9555      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
 -7.135   0.009  -0.011  -0.021  -0.000  -7.362   0.009  -0.011
  0.009  -7.142  -0.007   0.002   0.013   0.009  -7.368  -0.007
 -0.011  -0.007  -7.152   0.004  -0.005  -0.011  -0.007  -7.379
 -0.021   0.002   0.004  -7.135   0.004  -0.021   0.002   0.004
 -0.000   0.013  -0.005   0.004  -7.139  -0.000   0.013  -0.005
 -7.362   0.009  -0.011  -0.021  -0.000  -7.578   0.009  -0.010
  0.009  -7.368  -0.007   0.002   0.013   0.009  -7.585  -0.007
 -0.011  -0.007  -7.379   0.004  -0.005  -0.010  -0.007  -7.595
 -0.021   0.002   0.004  -7.361   0.004  -0.021   0.002   0.004
 -0.000   0.013  -0.005   0.004  -7.366  -0.000   0.012  -0.005
 -0.006   0.013   0.001  -0.007  -0.001  -0.005   0.013   0.000
 -0.013   0.025   0.001  -0.013  -0.003  -0.012   0.026   0.000
  0.053  -0.020  -0.038   0.002  -0.051   0.053  -0.020  -0.039
  0.002   0.037  -0.032   0.047  -0.011   0.002   0.037  -0.032
  0.052   0.002  -0.039  -0.042   0.061   0.052   0.002  -0.039
  0.070  -0.028  -0.048   0.002  -0.065   0.070  -0.028  -0.049
  0.002   0.048  -0.044   0.063  -0.014   0.002   0.048  -0.044
  0.066   0.002  -0.049  -0.055   0.079   0.067   0.002  -0.050
 total augmentation occupancy for first ion, spin component:           1
  2.706  -0.109  -0.304   0.424  -0.233  -3.900   0.126   0.393  -0.457   0.227  -0.235   0.016  -0.056   0.005  -0.066  -0.009
 -0.109   2.478  -0.096   0.324  -0.312   0.128  -3.558   0.094  -0.298   0.328  -0.031  -0.008   0.024  -0.141  -0.020   0.005
 -0.304  -0.096   2.604  -0.246   0.035   0.392   0.094  -3.758   0.273  -0.005   0.064  -0.007  -0.028   0.044  -0.029   0.016
  0.424   0.324  -0.246   2.647  -0.059  -0.464  -0.312   0.266  -3.883   0.090   0.118   0.015   0.003  -0.104   0.005  -0.001
 -0.233  -0.312   0.035  -0.059   2.812   0.236   0.329  -0.011   0.084  -3.925  -0.115  -0.006   0.043   0.006   0.048   0.003
 -3.900   0.128   0.392  -0.464   0.236   5.988  -0.101  -0.595   0.378  -0.218   0.351  -0.017   0.067   0.019   0.055   0.022
  0.126  -3.558   0.094  -0.312   0.329  -0.101   5.655  -0.027   0.271  -0.466   0.105   0.030  -0.027   0.123   0.026  -0.005
  0.393   0.094  -3.758   0.266  -0.011  -0.595  -0.027   5.765  -0.288  -0.070  -0.007   0.008   0.011  -0.063   0.014  -0.026
 -0.457  -0.298   0.273  -3.883   0.084   0.378   0.271  -0.288   6.097  -0.231  -0.112  -0.026   0.013   0.073  -0.050  -0.001
  0.227   0.328  -0.005   0.090  -3.925  -0.218  -0.466  -0.070  -0.231   6.034   0.115   0.002  -0.067   0.035  -0.001  -0.014
 -0.235  -0.031   0.064   0.118  -0.115   0.351   0.105  -0.007  -0.112   0.115   2.150  -0.093  -0.055  -0.034  -0.035   0.014
  0.016  -0.008  -0.007   0.015  -0.006  -0.017   0.030   0.008  -0.026   0.002  -0.093   0.007  -0.004  -0.001   0.001   0.000
 -0.056   0.024  -0.028   0.003   0.043   0.067  -0.027   0.011   0.013  -0.067  -0.055  -0.004   0.296  -0.026  -0.014  -0.033
  0.005  -0.141   0.044  -0.104   0.006   0.019   0.123  -0.063   0.073   0.035  -0.034  -0.001  -0.026   0.286   0.031   0.003
 -0.066  -0.020  -0.029   0.005   0.048   0.055   0.026   0.014  -0.050  -0.001  -0.035   0.001  -0.014   0.031   0.310   0.001
 -0.009   0.005   0.016  -0.001   0.003   0.022  -0.005  -0.026  -0.001  -0.014   0.014   0.000  -0.033   0.003   0.001   0.004
 -0.000   0.012   0.003  -0.003   0.003  -0.002  -0.004  -0.007   0.017  -0.014  -0.004   0.000   0.004  -0.032  -0.005  -0.000
 -0.012   0.003   0.018   0.019  -0.030   0.030  -0.003  -0.030  -0.032   0.046   0.017  -0.000   0.001  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.354E+02 0.110E+03 0.208E+02   -.385E+02 -.113E+03 -.194E+02   0.256E+01 0.198E+01 -.246E+00   0.690E-03 -.326E-02 0.115E-03
   0.187E+02 -.939E+02 0.472E+02   -.178E+02 0.936E+02 -.473E+02   -.256E+00 -.295E+00 -.222E+00   0.355E-02 0.293E-02 -.372E-03
   0.302E+02 -.112E+03 -.381E+01   -.309E+02 0.112E+03 0.250E+01   0.394E+00 0.115E+01 0.166E-01   0.364E-02 0.164E-02 0.773E-03
   -.373E+02 -.782E+02 -.434E+02   0.375E+02 0.770E+02 0.426E+02   -.210E+01 -.126E+00 -.124E+01   -.458E-02 0.614E-05 0.124E-02
   0.236E+02 -.687E+02 0.122E+02   -.237E+02 0.687E+02 -.942E+01   0.187E+00 0.134E+00 -.160E+01   0.539E-03 0.240E-02 -.870E-02
   0.584E+00 -.341E+02 -.300E+02   0.437E+01 0.316E+02 0.331E+02   -.197E+01 0.125E+01 -.118E+01   0.250E-02 -.387E-02 0.843E-02
   -.167E+02 0.155E+03 -.841E+02   0.154E+02 -.156E+03 0.838E+02   0.638E+00 0.645E-01 0.488E+00   -.494E-02 -.532E-02 -.391E-02
   -.196E+02 -.649E+02 0.217E+02   0.205E+02 0.641E+02 -.219E+02   -.637E+00 0.205E+01 0.816E+00   -.340E-02 -.226E-02 -.826E-02
   0.136E+02 0.806E+02 -.198E+02   -.140E+02 -.807E+02 0.197E+02   0.382E+00 0.261E+00 -.196E+01   0.223E-02 -.153E-02 -.952E-03
   0.236E+01 0.137E+02 0.468E+01   -.198E+01 -.140E+02 -.563E+01   0.569E+00 -.122E+01 0.461E+00   0.730E-03 0.110E-02 0.334E-02
   -.173E+02 -.749E+02 0.362E+02   0.178E+02 0.747E+02 -.354E+02   0.640E+00 0.245E+00 -.130E+01   -.231E-02 0.200E-02 0.229E-02
   -.245E+02 0.382E+00 -.308E+02   0.236E+02 0.147E+01 0.302E+02   0.131E+01 0.123E+01 0.100E+01   -.174E-02 0.194E-02 0.145E-02
   -.240E+02 0.713E+02 0.176E+02   0.233E+02 -.701E+02 -.182E+02   -.153E+00 -.179E+01 0.990E+00   0.104E-02 -.170E-02 -.176E-02
   0.331E+02 0.528E+02 0.232E+02   -.340E+02 -.530E+02 -.228E+02   -.121E+01 0.174E+00 -.106E+00   0.287E-02 -.205E-02 0.263E-02
   0.586E+01 -.335E+02 -.154E+02   -.560E+01 0.348E+02 0.163E+02   -.139E+01 -.476E+00 0.132E+01   -.183E-02 0.189E-02 -.374E-02
   -.222E+02 0.727E+02 0.469E+02   0.240E+02 -.723E+02 -.482E+02   -.661E+00 0.108E+00 -.377E+00   -.297E-02 -.181E-02 0.218E-02
 -----------------------------------------------------------------------------------------------
   0.171E+01 -.474E+01 0.314E+01   -.426E-13 -.284E-13 0.639E-13   -.170E+01 0.474E+01 -.313E+01   -.397E-02 -.790E-02 -.526E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.31476      4.38898      5.74185        -0.565062     -0.906990      1.152962
      5.23775      1.75225      5.60551         0.595581     -0.583156     -0.294622
      4.94163      1.29801      2.37431        -0.349788      1.148043     -1.301748
      2.52495      0.50842      2.75381        -1.935353     -1.378412     -2.071991
      0.37014      0.11207      0.27885         0.079486      0.217511      1.185549
      0.10611      6.40873      3.46345         2.985389     -1.298320      1.882142
      1.98358      4.72705      1.61012        -0.600094     -0.956207      0.221724
      3.72975      6.43758      0.26180         0.210928      1.236879      0.589819
      5.22751      4.51218      1.83600        -0.075063      0.185357     -2.020358
      0.00072      3.09189      3.59167         0.957551     -1.434841     -0.479039
      2.11668      1.42010      5.09870         1.170398     -0.011662     -0.505617
      3.13435      2.88272      3.13277         0.404317      3.084619      0.398462
      3.71639      3.55051      6.27568        -0.846911     -0.656013      0.393763
      4.36141      5.51008      4.19387        -2.056103     -0.026886      0.344518
      1.21321      2.38243      0.87451        -1.127295      0.851171      2.184613
      2.01783      4.81502      4.90252         1.157012      0.522610     -1.678915
 -----------------------------------------------------------------------------------
    total drift:                                0.004992     -0.006295      0.001263


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.30619090 eV

  energy  without entropy=     -176.31451016  energy(sigma->0) =     -176.30896398
 
 d Force = 0.2860990E-01[ 0.216E-01, 0.356E-01]  d Energy = 0.2863798E-01-0.281E-04
 d Force =-0.1290962E+01[-0.134E+01,-0.124E+01]  d Ewald  =-0.1291000E+01 0.373E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9909

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.306191  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.755061 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.976
     LOOP+:  cpu time    3.39: real time    3.41


----------------------------------------- Iteration   37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.36: 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  :  1632
 total energy-change (2. order) :-0.3571732E-01  (-0.2291755E-03)
 number of electron     111.9999980 magnetization 
 augmentation part       25.2612625 magnetization 

 Broyden mixing:
  rms(total) = 0.26476E-02    rms(broyden)= 0.26408E-02
  rms(prec ) = 0.31784E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6476.56209707
  -Hartree energ DENC   =     -1000.23884796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04080682
  PAW double counting   =     15408.56885273   -14556.67345513
  entropy T*S    EENTRO =         0.00718840
  eigenvalues    EBANDS =      -260.73387093
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.34190632 eV

  energy without entropy =     -176.34909471  energy(sigma->0) =     -176.34430245


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3396218E-03  (-0.3661573E-03)
 number of electron     111.9999980 magnetization 
 augmentation part       25.2609534 magnetization 

 Broyden mixing:
  rms(total) = 0.20235E-02    rms(broyden)= 0.20212E-02
  rms(prec ) = 0.24716E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  0.8127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6476.56209707
  -Hartree energ DENC   =     -1000.25048638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04066491
  PAW double counting   =     15408.66234636   -14556.76763389
  entropy T*S    EENTRO =         0.00724044
  eigenvalues    EBANDS =      -260.72208095
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.34224594 eV

  energy without entropy =     -176.34948638  energy(sigma->0) =     -176.34465942


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.62: real time    0.63

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.2972473E-05  (-0.9428005E-05)
 number of electron     111.9999980 magnetization 
 augmentation part       25.2609534 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6476.56209707
  -Hartree energ DENC   =     -1000.24521096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04091092
  PAW double counting   =     15408.72403957   -14556.82989361
  entropy T*S    EENTRO =         0.00722948
  eigenvalues    EBANDS =      -260.72652991
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.34224297 eV

  energy without entropy =     -176.34947244  energy(sigma->0) =     -176.34465279


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




 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 -36.2016       2 -36.6215       3 -36.5230       4 -36.2868       5 -33.8415
       6 -33.8869       7 -33.9399       8 -34.1431       9 -34.8149      10 -35.0160
      11 -34.6140      12 -34.4438      13 -38.7834      14 -38.7100      15 -38.6696
      16 -38.9264
 
 
 
 E-fermi :   6.3184     XC(G=0): -12.6511     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7364      2.00000
      2     -24.5900      2.00000
      3     -24.5272      2.00000
      4     -24.4967      2.00000
      5     -24.4463      2.00000
      6     -24.4105      2.00000
      7     -24.3390      2.00000
      8     -24.2779      2.00000
      9     -24.2016      2.00000
     10     -24.1412      2.00000
     11     -24.0853      2.00000
     12     -23.9048      2.00000
     13      -1.3799      2.00000
     14       1.2326      2.00000
     15       1.3832      2.00000
     16       1.7063      2.00000
     17       1.7595      2.00000
     18       1.8200      2.00000
     19       1.8966      2.00000
     20       2.1716      2.00000
     21       2.2421      2.00000
     22       2.3719      2.00000
     23       2.4181      2.00000
     24       2.6295      2.00000
     25       2.6541      2.00000
     26       2.8575      2.00000
     27       2.9765      2.00000
     28       3.0164      2.00000
     29       3.1709      2.00000
     30       3.3643      2.00000
     31       3.4253      2.00000
     32       3.4804      2.00000
     33       3.6627      2.00000
     34       3.6744      2.00000
     35       3.7393      2.00000
     36       3.8258      2.00000
     37       3.9449      2.00000
     38       4.0606      2.00000
     39       4.2284      2.00000
     40       4.3162      2.00000
     41       4.3479      2.00000
     42       4.5185      2.00000
     43       4.7290      2.00000
     44       4.8174      2.00000
     45       4.9421      2.00000
     46       5.0233      2.00000
     47       5.1729      2.00000
     48       5.2552      2.00000
     49       5.3245      2.00000
     50       5.3911      2.00000
     51       5.6006      2.00000
     52       5.7072      2.00000
     53       5.8488      2.00000
     54       5.9990      2.00000
     55       6.2027      2.03899
     56       6.2657      1.96101
     57       6.8525     -0.00000
     58       7.0386     -0.00000
     59       7.1359     -0.00000
     60       7.3801     -0.00000
     61       7.5246     -0.00000
     62       7.6008     -0.00000
     63       7.7296     -0.00000
     64       7.8266     -0.00000
     65       7.9227     -0.00000
     66       8.0470     -0.00000
     67       8.0842     -0.00000
     68       8.2092      0.00000
     69       8.2560      0.00000
     70       8.4455      0.00000
     71       8.4905      0.00000
     72       8.6454      0.00000
     73       8.9023      0.00000
     74       9.0834      0.00000
     75       9.1716      0.00000
     76       9.2257      0.00000
     77       9.3037      0.00000
     78       9.4913      0.00000
     79       9.6242      0.00000
     80       9.6977      0.00000
     81       9.7615      0.00000
     82       9.8433      0.00000
     83       9.8508      0.00000
     84      10.0307      0.00000
     85      10.0784      0.00000
     86      10.2783      0.00000
     87      10.3539      0.00000
     88      10.5050      0.00000
     89      10.5481      0.00000
     90      10.6916      0.00000
     91      10.8431      0.00000
     92      10.9910      0.00000
     93      11.0385      0.00000
     94      11.2223      0.00000
     95      11.2726      0.00000
     96      11.5597      0.00000
     97      11.5699      0.00000
     98      11.6391      0.00000
     99      11.8669      0.00000
    100      12.0824      0.00000
    101      12.2264      0.00000
    102      12.3507      0.00000
    103      12.6010      0.00000
    104      12.7564      0.00000
    105      13.2464      0.00000
    106      14.7066      0.00000
    107      15.1973      0.00000
    108      15.7761      0.00000
    109      16.1527      0.00000
    110      16.3608      0.00000
    111      16.5344      0.00000
    112      16.8928      0.00000
    113      17.3750      0.00000
    114      17.4097      0.00000
    115      17.7113      0.00000
    116      17.8026      0.00000
    117      18.1086      0.00000
    118      18.3341      0.00000
    119      18.9285      0.00000
    120      19.0780      0.00000
    121      19.3130      0.00000
    122      19.4307      0.00000
    123      19.6417      0.00000
    124      19.9762      0.00000
    125      20.0818      0.00000
    126      20.1915      0.00000
    127      20.3754      0.00000
    128      20.4551      0.00000
    129      20.5575      0.00000
    130      20.6529      0.00000
    131      20.6739      0.00000
    132      20.8217      0.00000
    133      21.2683      0.00000
    134      21.5234      0.00000
    135      21.6814      0.00000
    136      21.8234      0.00000
    137      22.1719      0.00000
    138      22.2737      0.00000
    139      22.3344      0.00000
    140      22.5793      0.00000
    141      22.7895      0.00000
    142      22.9085      0.00000
    143      22.9535      0.00000
    144      23.0940      0.00000
    145      23.3536      0.00000
    146      23.4870      0.00000
    147      23.6836      0.00000
    148      24.0344      0.00000
    149      24.1463      0.00000
    150      24.4333      0.00000
    151      24.8819      0.00000
    152      24.9305      0.00000
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    273      41.9800      0.00000
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    275      42.0238      0.00000
    276      42.0353      0.00000
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    430      61.2513      0.00000
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    442      63.0015      0.00000
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    444      63.3095      0.00000
    445      63.4375      0.00000
    446      63.6391      0.00000
    447      63.6689      0.00000
    448      63.7295      0.00000
    449      63.8209      0.00000
    450      64.0029      0.00000
    451      64.0993      0.00000
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    454      64.4164      0.00000
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    456      64.6767      0.00000
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    459      65.0286      0.00000
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    467      66.1080      0.00000
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    474      67.3230      0.00000
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    478      68.1772      0.00000
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    480      68.4640      0.00000
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    482      68.9313      0.00000
    483      69.1506      0.00000
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    485      69.5005      0.00000
    486      69.6647      0.00000
    487      69.7087      0.00000
    488      69.9251      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
 -7.135   0.009  -0.011  -0.022  -0.000  -7.362   0.009  -0.011
  0.009  -7.142  -0.008   0.002   0.014   0.009  -7.368  -0.007
 -0.011  -0.008  -7.152   0.004  -0.005  -0.011  -0.007  -7.379
 -0.022   0.002   0.004  -7.135   0.005  -0.022   0.002   0.004
 -0.000   0.014  -0.005   0.005  -7.139  -0.000   0.013  -0.005
 -7.362   0.009  -0.011  -0.022  -0.000  -7.578   0.009  -0.010
  0.009  -7.368  -0.007   0.002   0.013   0.009  -7.585  -0.007
 -0.011  -0.007  -7.379   0.004  -0.005  -0.010  -0.007  -7.595
 -0.022   0.002   0.004  -7.361   0.004  -0.022   0.002   0.004
 -0.000   0.013  -0.005   0.004  -7.366  -0.000   0.013  -0.005
 -0.006   0.013   0.001  -0.007  -0.001  -0.006   0.014   0.000
 -0.013   0.026   0.001  -0.013  -0.003  -0.012   0.027   0.001
  0.054  -0.020  -0.038   0.002  -0.051   0.054  -0.020  -0.039
  0.002   0.037  -0.033   0.048  -0.011   0.002   0.037  -0.033
  0.053   0.002  -0.039  -0.043   0.062   0.053   0.002  -0.039
  0.071  -0.029  -0.049   0.002  -0.065   0.071  -0.029  -0.049
  0.002   0.049  -0.045   0.064  -0.014   0.002   0.049  -0.045
  0.068   0.002  -0.050  -0.057   0.080   0.068   0.002  -0.050
 total augmentation occupancy for first ion, spin component:           1
  2.708  -0.110  -0.296   0.425  -0.234  -3.902   0.129   0.383  -0.458   0.228  -0.231   0.015  -0.058   0.004  -0.065  -0.009
 -0.110   2.486  -0.095   0.321  -0.310   0.130  -3.570   0.094  -0.296   0.326  -0.026  -0.009   0.025  -0.142  -0.019   0.005
 -0.296  -0.095   2.616  -0.246   0.038   0.382   0.093  -3.774   0.272  -0.006   0.057  -0.007  -0.026   0.045  -0.030   0.016
  0.425   0.321  -0.246   2.654  -0.057  -0.466  -0.310   0.266  -3.894   0.086   0.119   0.016   0.004  -0.106   0.006  -0.001
 -0.234  -0.310   0.038  -0.057   2.812   0.238   0.327  -0.012   0.081  -3.925  -0.116  -0.006   0.044   0.006   0.049   0.003
 -3.902   0.130   0.382  -0.466   0.238   5.991  -0.105  -0.583   0.378  -0.221   0.347  -0.017   0.069   0.020   0.055   0.022
  0.129  -3.570   0.093  -0.310   0.327  -0.105   5.673  -0.027   0.269  -0.462   0.099   0.031  -0.028   0.126   0.026  -0.006
  0.383   0.094  -3.774   0.266  -0.012  -0.583  -0.027   5.785  -0.288  -0.071   0.000   0.008   0.010  -0.063   0.015  -0.026
 -0.458  -0.296   0.272  -3.894   0.081   0.378   0.269  -0.288   6.112  -0.224  -0.110  -0.027   0.013   0.074  -0.050  -0.001
  0.228   0.326  -0.006   0.086  -3.925  -0.221  -0.462  -0.071  -0.224   6.035   0.116   0.003  -0.069   0.034  -0.002  -0.013
 -0.231  -0.026   0.057   0.119  -0.116   0.347   0.099   0.000  -0.110   0.116   2.151  -0.093  -0.052  -0.034  -0.035   0.013
  0.015  -0.009  -0.007   0.016  -0.006  -0.017   0.031   0.008  -0.027   0.003  -0.093   0.007  -0.004  -0.000   0.001   0.000
 -0.058   0.025  -0.026   0.004   0.044   0.069  -0.028   0.010   0.013  -0.069  -0.052  -0.004   0.296  -0.027  -0.014  -0.033
  0.004  -0.142   0.045  -0.106   0.006   0.020   0.126  -0.063   0.074   0.034  -0.034  -0.000  -0.027   0.287   0.031   0.003
 -0.065  -0.019  -0.030   0.006   0.049   0.055   0.026   0.015  -0.050  -0.002  -0.035   0.001  -0.014   0.031   0.310   0.001
 -0.009   0.005   0.016  -0.001   0.003   0.022  -0.006  -0.026  -0.001  -0.013   0.013   0.000  -0.033   0.003   0.001   0.004
 -0.000   0.012   0.003  -0.003   0.003  -0.002  -0.004  -0.007   0.018  -0.014  -0.004   0.000   0.004  -0.032  -0.005  -0.000
 -0.012   0.002   0.018   0.020  -0.030   0.030  -0.003  -0.030  -0.033   0.047   0.017  -0.000   0.001  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.358E+02 0.110E+03 0.207E+02   -.390E+02 -.113E+03 -.193E+02   0.258E+01 0.190E+01 -.245E+00   0.162E-02 0.230E-02 0.146E-02
   0.195E+02 -.942E+02 0.472E+02   -.187E+02 0.940E+02 -.473E+02   -.278E+00 -.266E+00 -.171E+00   -.650E-03 0.172E-02 0.185E-02
   0.304E+02 -.112E+03 -.388E+01   -.311E+02 0.112E+03 0.261E+01   0.411E+00 0.114E+01 -.721E-02   -.272E-03 0.682E-03 -.274E-02
   -.385E+02 -.794E+02 -.450E+02   0.386E+02 0.784E+02 0.443E+02   -.208E+01 -.118E+00 -.129E+01   0.212E-02 0.541E-03 -.164E-02
   0.252E+02 -.692E+02 0.111E+02   -.254E+02 0.694E+02 -.830E+01   0.223E+00 0.866E-01 -.167E+01   0.479E-02 -.733E-02 0.325E-02
   0.246E+01 -.352E+02 -.289E+02   0.220E+01 0.326E+02 0.319E+02   -.184E+01 0.122E+01 -.120E+01   -.874E-03 -.248E-02 0.486E-03
   -.167E+02 0.155E+03 -.839E+02   0.154E+02 -.156E+03 0.837E+02   0.660E+00 0.880E-01 0.502E+00   0.176E-02 -.178E-02 -.852E-02
   -.218E+02 -.659E+02 0.222E+02   0.227E+02 0.651E+02 -.225E+02   -.652E+00 0.204E+01 0.828E+00   -.631E-02 -.916E-02 0.455E-02
   0.140E+02 0.801E+02 -.204E+02   -.145E+02 -.802E+02 0.203E+02   0.296E+00 0.330E+00 -.187E+01   -.521E-03 -.980E-03 -.126E-02
   0.285E+01 0.139E+02 0.438E+01   -.244E+01 -.142E+02 -.531E+01   0.560E+00 -.120E+01 0.485E+00   0.642E-03 0.177E-02 -.280E-02
   -.184E+02 -.751E+02 0.379E+02   0.190E+02 0.749E+02 -.373E+02   0.699E+00 0.184E+00 -.139E+01   0.482E-04 0.774E-03 0.184E-02
   -.249E+02 0.146E+01 -.311E+02   0.240E+02 0.273E+00 0.306E+02   0.135E+01 0.116E+01 0.101E+01   0.349E-03 0.149E-02 0.110E-04
   -.246E+02 0.719E+02 0.179E+02   0.239E+02 -.708E+02 -.185E+02   -.176E+00 -.180E+01 0.916E+00   -.304E-02 0.499E-02 0.120E-02
   0.324E+02 0.525E+02 0.242E+02   -.332E+02 -.526E+02 -.239E+02   -.126E+01 0.260E+00 -.172E+00   -.129E-02 -.281E-02 0.595E-03
   0.646E+01 -.326E+02 -.154E+02   -.621E+01 0.339E+02 0.163E+02   -.146E+01 -.478E+00 0.140E+01   0.939E-03 0.140E-02 0.461E-04
   -.228E+02 0.729E+02 0.462E+02   0.246E+02 -.725E+02 -.475E+02   -.644E+00 0.850E-01 -.325E+00   0.804E-04 -.182E-02 0.392E-02
 -----------------------------------------------------------------------------------------------
   0.160E+01 -.462E+01 0.319E+01   0.497E-13 -.853E-13 -.711E-13   -.160E+01 0.463E+01 -.319E+01   -.611E-03 -.107E-01 0.224E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.31825      4.39212      5.73421        -0.608843     -1.001369      1.220152
      5.23712      1.74933      5.60260         0.545112     -0.494989     -0.241720
      4.94046      1.30138      2.37866        -0.303999      1.101138     -1.287252
      2.52504      0.50204      2.74768        -1.908766     -1.154498     -1.895244
      0.36720      0.11220      0.28085         0.108253      0.231311      1.147678
      0.10976      6.41088      3.46746         2.819956     -1.331132      1.795339
      1.98200      4.72902      1.60925        -0.596659     -0.980481      0.230372
      3.72525      6.43587      0.26274         0.307239      1.259655      0.563449
      5.23357      4.50971      1.82934        -0.151186      0.261998     -1.923418
      0.00441      3.09181      3.58705         0.971604     -1.470840     -0.444868
      2.10941      1.42194      5.11014         1.278735     -0.043057     -0.789450
      3.12960      2.88496      3.13332         0.415199      2.903662      0.439873
      3.71701      3.55119      6.28186        -0.862227     -0.700265      0.280011
      4.36168      5.50160      4.19716        -2.027874      0.095903      0.207079
      1.21525      2.38650      0.87300        -1.206982      0.805409      2.297042
      2.01887      4.81742      4.89724         1.223569      0.512051     -1.601786
 -----------------------------------------------------------------------------------
    total drift:                                0.003132     -0.005504     -0.002743


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.34224297 eV

  energy  without entropy=     -176.34947244  energy(sigma->0) =     -176.34465279
 
 d Force = 0.3601981E-01[ 0.286E-01, 0.434E-01]  d Energy = 0.3605207E-01-0.323E-04
 d Force =-0.1246989E+01[-0.130E+01,-0.119E+01]  d Ewald  =-0.1247030E+01 0.418E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9886

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.342243  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.791114 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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.969
     LOOP+:  cpu time    3.46: real time    3.48


----------------------------------------- Iteration   38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.35: real time    1.36
       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) :-0.4141486E-01  (-0.4211603E-04)
 number of electron     111.9999998 magnetization 
 augmentation part       25.2598029 magnetization 

 Broyden mixing:
  rms(total) = 0.34765E-02    rms(broyden)= 0.34685E-02
  rms(prec ) = 0.46995E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6475.36283820
  -Hartree energ DENC   =     -1001.59670901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02974470
  PAW double counting   =     15412.41828442   -14560.50935030
  entropy T*S    EENTRO =         0.00616721
  eigenvalues    EBANDS =      -260.64060070
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.38366080 eV

  energy without entropy =     -176.38982801  energy(sigma->0) =     -176.38571654


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1541815E-03  (-0.1850358E-03)
 number of electron     111.9999998 magnetization 
 augmentation part       25.2593009 magnetization 

 Broyden mixing:
  rms(total) = 0.26979E-02    rms(broyden)= 0.26962E-02
  rms(prec ) = 0.35827E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0423
  1.0423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6475.36283820
  -Hartree energ DENC   =     -1001.61591905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02933053
  PAW double counting   =     15412.43280779   -14560.52547185
  entropy T*S    EENTRO =         0.00626319
  eigenvalues    EBANDS =      -260.62045680
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.38381498 eV

  energy without entropy =     -176.39007817  energy(sigma->0) =     -176.38590271


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.30: real time    0.30
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.60

 eigenvalue-minimisations  :   748
 total energy-change (2. order) : 0.2643695E-05  (-0.4513712E-05)
 number of electron     111.9999998 magnetization 
 augmentation part       25.2593009 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6475.36283820
  -Hartree energ DENC   =     -1001.60316566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02982469
  PAW double counting   =     15412.42485227   -14560.51892534
  entropy T*S    EENTRO =         0.00624338
  eigenvalues    EBANDS =      -260.63128457
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.38381234 eV

  energy without entropy =     -176.39005572  energy(sigma->0) =     -176.38589346


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




 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 -36.2023       2 -36.6299       3 -36.5259       4 -36.2921       5 -33.8406
       6 -33.8964       7 -33.9297       8 -34.1376       9 -34.8212      10 -35.0099
      11 -34.6081      12 -34.4476      13 -38.7816      14 -38.7129      15 -38.6612
      16 -38.9188
 
 
 
 E-fermi :   6.3230     XC(G=0): -12.6514     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7341      2.00000
      2     -24.5892      2.00000
      3     -24.5265      2.00000
      4     -24.4969      2.00000
      5     -24.4418      2.00000
      6     -24.4100      2.00000
      7     -24.3425      2.00000
      8     -24.2797      2.00000
      9     -24.2053      2.00000
     10     -24.1420      2.00000
     11     -24.0774      2.00000
     12     -23.9021      2.00000
     13      -1.3804      2.00000
     14       1.2332      2.00000
     15       1.3859      2.00000
     16       1.7035      2.00000
     17       1.7622      2.00000
     18       1.8175      2.00000
     19       1.8996      2.00000
     20       2.1712      2.00000
     21       2.2411      2.00000
     22       2.3782      2.00000
     23       2.4184      2.00000
     24       2.6286      2.00000
     25       2.6545      2.00000
     26       2.8528      2.00000
     27       2.9751      2.00000
     28       3.0144      2.00000
     29       3.1700      2.00000
     30       3.3646      2.00000
     31       3.4318      2.00000
     32       3.4886      2.00000
     33       3.6685      2.00000
     34       3.6762      2.00000
     35       3.7478      2.00000
     36       3.8239      2.00000
     37       3.9517      2.00000
     38       4.0630      2.00000
     39       4.2350      2.00000
     40       4.3211      2.00000
     41       4.3451      2.00000
     42       4.5226      2.00000
     43       4.7247      2.00000
     44       4.8121      2.00000
     45       4.9442      2.00000
     46       5.0275      2.00000
     47       5.1726      2.00000
     48       5.2524      2.00000
     49       5.3222      2.00000
     50       5.3815      2.00000
     51       5.5980      2.00000
     52       5.7181      2.00000
     53       5.8508      2.00000
     54       5.9999      2.00000
     55       6.1948      2.02451
     56       6.2685      1.97549
     57       6.8551     -0.00000
     58       7.0392     -0.00000
     59       7.1437     -0.00000
     60       7.3857     -0.00000
     61       7.5135     -0.00000
     62       7.6071     -0.00000
     63       7.7247     -0.00000
     64       7.8172     -0.00000
     65       7.9178     -0.00000
     66       8.0355     -0.00000
     67       8.0892     -0.00000
     68       8.2170      0.00000
     69       8.2496      0.00000
     70       8.4487      0.00000
     71       8.4886      0.00000
     72       8.6544      0.00000
     73       8.8880      0.00000
     74       9.0833      0.00000
     75       9.1760      0.00000
     76       9.2218      0.00000
     77       9.3204      0.00000
     78       9.4901      0.00000
     79       9.6296      0.00000
     80       9.6932      0.00000
     81       9.7586      0.00000
     82       9.8371      0.00000
     83       9.8575      0.00000
     84      10.0324      0.00000
     85      10.0821      0.00000
     86      10.2819      0.00000
     87      10.3662      0.00000
     88      10.5035      0.00000
     89      10.5501      0.00000
     90      10.6898      0.00000
     91      10.8353      0.00000
     92      10.9829      0.00000
     93      11.0243      0.00000
     94      11.2182      0.00000
     95      11.2735      0.00000
     96      11.5533      0.00000
     97      11.5678      0.00000
     98      11.6437      0.00000
     99      11.8627      0.00000
    100      12.0831      0.00000
    101      12.2307      0.00000
    102      12.3534      0.00000
    103      12.5926      0.00000
    104      12.7445      0.00000
    105      13.2418      0.00000
    106      14.7013      0.00000
    107      15.2039      0.00000
    108      15.7920      0.00000
    109      16.1581      0.00000
    110      16.3577      0.00000
    111      16.5333      0.00000
    112      16.8980      0.00000
    113      17.3785      0.00000
    114      17.4145      0.00000
    115      17.7201      0.00000
    116      17.8238      0.00000
    117      18.1077      0.00000
    118      18.3275      0.00000
    119      18.9316      0.00000
    120      19.0601      0.00000
    121      19.3025      0.00000
    122      19.4170      0.00000
    123      19.6395      0.00000
    124      19.9837      0.00000
    125      20.1041      0.00000
    126      20.1846      0.00000
    127      20.3757      0.00000
    128      20.4605      0.00000
    129      20.5548      0.00000
    130      20.6483      0.00000
    131      20.6799      0.00000
    132      20.8134      0.00000
    133      21.2636      0.00000
    134      21.5240      0.00000
    135      21.6720      0.00000
    136      21.8260      0.00000
    137      22.1712      0.00000
    138      22.2704      0.00000
    139      22.3436      0.00000
    140      22.5700      0.00000
    141      22.8023      0.00000
    142      22.9129      0.00000
    143      22.9544      0.00000
    144      23.0952      0.00000
    145      23.3428      0.00000
    146      23.4875      0.00000
    147      23.6986      0.00000
    148      24.0281      0.00000
    149      24.1554      0.00000
    150      24.4272      0.00000
    151      24.8941      0.00000
    152      24.9210      0.00000
    153      25.0123      0.00000
    154      25.2635      0.00000
    155      25.4617      0.00000
    156      25.5445      0.00000
    157      25.6235      0.00000
    158      25.8792      0.00000
    159      26.0375      0.00000
    160      26.0753      0.00000
    161      26.5249      0.00000
    162      26.7402      0.00000
    163      26.9228      0.00000
    164      27.1416      0.00000
    165      27.1637      0.00000
    166      27.5633      0.00000
    167      27.5988      0.00000
    168      27.9754      0.00000
    169      28.1972      0.00000
    170      28.3120      0.00000
    171      28.5377      0.00000
    172      28.7047      0.00000
    173      28.9993      0.00000
    174      29.1113      0.00000
    175      29.3189      0.00000
    176      29.4394      0.00000
    177      29.5182      0.00000
    178      29.9690      0.00000
    179      30.1318      0.00000
    180      30.3759      0.00000
    181      30.5546      0.00000
    182      30.7518      0.00000
    183      30.8804      0.00000
    184      31.1460      0.00000
    185      31.3603      0.00000
    186      31.4533      0.00000
    187      31.7503      0.00000
    188      31.8850      0.00000
    189      31.9164      0.00000
    190      32.0791      0.00000
    191      32.3819      0.00000
    192      32.5070      0.00000
    193      32.6404      0.00000
    194      32.8203      0.00000
    195      33.0236      0.00000
    196      33.0978      0.00000
    197      33.2369      0.00000
    198      33.3970      0.00000
    199      33.5132      0.00000
    200      33.8286      0.00000
    201      33.8993      0.00000
    202      33.9654      0.00000
    203      34.1930      0.00000
    204      34.3601      0.00000
    205      34.4835      0.00000
    206      34.5627      0.00000
    207      34.6419      0.00000
    208      34.7583      0.00000
    209      34.7850      0.00000
    210      34.9081      0.00000
    211      34.9976      0.00000
    212      35.1773      0.00000
    213      35.2471      0.00000
    214      35.5246      0.00000
    215      35.5851      0.00000
    216      35.8427      0.00000
    217      36.0226      0.00000
    218      36.1218      0.00000
    219      36.2621      0.00000
    220      36.3821      0.00000
    221      36.5499      0.00000
    222      36.6990      0.00000
    223      36.9251      0.00000
    224      36.9649      0.00000
    225      37.0247      0.00000
    226      37.3674      0.00000
    227      37.4924      0.00000
    228      37.5662      0.00000
    229      37.6521      0.00000
    230      37.8415      0.00000
    231      37.9251      0.00000
    232      38.1604      0.00000
    233      38.4346      0.00000
    234      38.5319      0.00000
    235      38.6026      0.00000
    236      38.7756      0.00000
    237      38.8880      0.00000
    238      38.9400      0.00000
    239      39.0052      0.00000
    240      39.1676      0.00000
    241      39.4623      0.00000
    242      39.5934      0.00000
    243      39.8695      0.00000
    244      39.9295      0.00000
    245      40.0026      0.00000
    246      40.1509      0.00000
    247      40.3645      0.00000
    248      40.4962      0.00000
    249      40.5876      0.00000
    250      40.7184      0.00000
    251      40.8913      0.00000
    252      41.0330      0.00000
    253      41.0632      0.00000
    254      41.1470      0.00000
    255      41.2506      0.00000
    256      41.3841      0.00000
    257      41.4793      0.00000
    258      41.5390      0.00000
    259      41.6257      0.00000
    260      41.6622      0.00000
    261      41.6760      0.00000
    262      41.6930      0.00000
    263      41.7169      0.00000
    264      41.7488      0.00000
    265      41.7633      0.00000
    266      41.7881      0.00000
    267      41.8326      0.00000
    268      41.8532      0.00000
    269      41.8775      0.00000
    270      41.8845      0.00000
    271      41.8920      0.00000
    272      41.9458      0.00000
    273      41.9791      0.00000
    274      41.9960      0.00000
    275      42.0199      0.00000
    276      42.0367      0.00000
    277      42.0798      0.00000
    278      42.1042      0.00000
    279      42.1556      0.00000
    280      42.1657      0.00000
    281      42.2159      0.00000
    282      42.2525      0.00000
    283      42.2990      0.00000
    284      42.3190      0.00000
    285      42.3880      0.00000
    286      42.4437      0.00000
    287      42.5088      0.00000
    288      42.5632      0.00000
    289      42.5938      0.00000
    290      42.7218      0.00000
    291      42.7534      0.00000
    292      42.9875      0.00000
    293      43.0898      0.00000
    294      43.2359      0.00000
    295      43.3370      0.00000
    296      43.5849      0.00000
    297      43.6601      0.00000
    298      43.7310      0.00000
    299      43.8387      0.00000
    300      44.2800      0.00000
    301      44.3675      0.00000
    302      44.5315      0.00000
    303      44.6373      0.00000
    304      44.7549      0.00000
    305      44.8699      0.00000
    306      44.9888      0.00000
    307      45.2281      0.00000
    308      45.4383      0.00000
    309      45.5646      0.00000
    310      45.7977      0.00000
    311      46.0305      0.00000
    312      46.0982      0.00000
    313      46.2874      0.00000
    314      46.3358      0.00000
    315      46.5404      0.00000
    316      46.7226      0.00000
    317      46.8271      0.00000
    318      46.8726      0.00000
    319      46.9917      0.00000
    320      47.2454      0.00000
    321      47.3509      0.00000
    322      47.4420      0.00000
    323      47.5094      0.00000
    324      47.6106      0.00000
    325      47.6377      0.00000
    326      47.6638      0.00000
    327      47.6789      0.00000
    328      47.7308      0.00000
    329      47.7909      0.00000
    330      47.8255      0.00000
    331      47.8848      0.00000
    332      47.9199      0.00000
    333      47.9809      0.00000
    334      48.0403      0.00000
    335      48.1008      0.00000
    336      48.1494      0.00000
    337      48.3510      0.00000
    338      48.4788      0.00000
    339      48.6137      0.00000
    340      48.8818      0.00000
    341      48.9772      0.00000
    342      49.1168      0.00000
    343      49.2200      0.00000
    344      49.3599      0.00000
    345      49.5889      0.00000
    346      49.7097      0.00000
    347      49.9103      0.00000
    348      50.1587      0.00000
    349      50.2522      0.00000
    350      50.3251      0.00000
    351      50.6133      0.00000
    352      50.6853      0.00000
    353      50.7944      0.00000
    354      51.0256      0.00000
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    369      53.2005      0.00000
    370      53.3223      0.00000
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    389      55.7294      0.00000
    390      55.9311      0.00000
    391      56.0324      0.00000
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    394      56.6241      0.00000
    395      56.8095      0.00000
    396      56.9907      0.00000
    397      57.0636      0.00000
    398      57.1792      0.00000
    399      57.2701      0.00000
    400      57.4765      0.00000
    401      57.4945      0.00000
    402      57.6133      0.00000
    403      57.6716      0.00000
    404      57.9064      0.00000
    405      58.0116      0.00000
    406      58.1683      0.00000
    407      58.3757      0.00000
    408      58.4415      0.00000
    409      58.5585      0.00000
    410      58.5895      0.00000
    411      58.7189      0.00000
    412      58.9010      0.00000
    413      58.9497      0.00000
    414      59.1324      0.00000
    415      59.3029      0.00000
    416      59.4541      0.00000
    417      59.5062      0.00000
    418      59.5689      0.00000
    419      59.8251      0.00000
    420      59.9683      0.00000
    421      59.9765      0.00000
    422      60.1583      0.00000
    423      60.2984      0.00000
    424      60.3551      0.00000
    425      60.4874      0.00000
    426      60.7067      0.00000
    427      60.8710      0.00000
    428      60.9203      0.00000
    429      60.9934      0.00000
    430      61.2112      0.00000
    431      61.2959      0.00000
    432      61.6515      0.00000
    433      61.6846      0.00000
    434      61.8132      0.00000
    435      62.0110      0.00000
    436      62.0380      0.00000
    437      62.2553      0.00000
    438      62.2752      0.00000
    439      62.5189      0.00000
    440      62.5845      0.00000
    441      62.7587      0.00000
    442      63.0092      0.00000
    443      63.2049      0.00000
    444      63.3055      0.00000
    445      63.4367      0.00000
    446      63.6232      0.00000
    447      63.6827      0.00000
    448      63.7261      0.00000
    449      63.8346      0.00000
    450      63.9909      0.00000
    451      64.0949      0.00000
    452      64.1967      0.00000
    453      64.3359      0.00000
    454      64.4177      0.00000
    455      64.6034      0.00000
    456      64.6835      0.00000
    457      64.7679      0.00000
    458      64.8909      0.00000
    459      65.0298      0.00000
    460      65.1585      0.00000
    461      65.2785      0.00000
    462      65.4365      0.00000
    463      65.5581      0.00000
    464      65.7410      0.00000
    465      65.7986      0.00000
    466      65.9329      0.00000
    467      66.1018      0.00000
    468      66.1818      0.00000
    469      66.4010      0.00000
    470      66.4279      0.00000
    471      66.6092      0.00000
    472      66.6352      0.00000
    473      66.9492      0.00000
    474      67.3160      0.00000
    475      67.4874      0.00000
    476      67.6970      0.00000
    477      67.7816      0.00000
    478      68.1886      0.00000
    479      68.3804      0.00000
    480      68.4775      0.00000
    481      68.7949      0.00000
    482      68.9623      0.00000
    483      69.1910      0.00000
    484      69.2616      0.00000
    485      69.5034      0.00000
    486      69.6525      0.00000
    487      69.7550      0.00000
    488      69.9586      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
 -7.135   0.009  -0.011  -0.022  -0.000  -7.362   0.009  -0.011
  0.009  -7.142  -0.008   0.002   0.014   0.009  -7.369  -0.008
 -0.011  -0.008  -7.152   0.004  -0.005  -0.011  -0.008  -7.379
 -0.022   0.002   0.004  -7.135   0.005  -0.022   0.002   0.004
 -0.000   0.014  -0.005   0.005  -7.139  -0.000   0.014  -0.005
 -7.362   0.009  -0.011  -0.022  -0.000  -7.579   0.009  -0.011
  0.009  -7.369  -0.008   0.002   0.014   0.009  -7.585  -0.008
 -0.011  -0.008  -7.379   0.004  -0.005  -0.011  -0.008  -7.596
 -0.022   0.002   0.004  -7.362   0.005  -0.022   0.002   0.004
 -0.000   0.014  -0.005   0.005  -7.366  -0.000   0.014  -0.005
 -0.006   0.014   0.001  -0.007  -0.001  -0.006   0.014   0.001
 -0.013   0.027   0.001  -0.013  -0.002  -0.013   0.027   0.001
  0.054  -0.021  -0.039   0.002  -0.052   0.055  -0.021  -0.039
  0.002   0.038  -0.034   0.049  -0.011   0.002   0.038  -0.034
  0.053   0.002  -0.040  -0.044   0.063   0.054   0.002  -0.040
  0.071  -0.030  -0.049   0.002  -0.066   0.072  -0.030  -0.049
  0.002   0.050  -0.046   0.065  -0.014   0.002   0.050  -0.046
  0.068   0.002  -0.051  -0.058   0.081   0.069   0.002  -0.051
 total augmentation occupancy for first ion, spin component:           1
  2.706  -0.112  -0.287   0.425  -0.235  -3.901   0.132   0.372  -0.457   0.229  -0.228   0.015  -0.059   0.003  -0.064  -0.009
 -0.112   2.491  -0.093   0.319  -0.308   0.133  -3.580   0.093  -0.294   0.324  -0.021  -0.010   0.025  -0.144  -0.018   0.005
 -0.287  -0.093   2.627  -0.246   0.040   0.371   0.092  -3.788   0.271  -0.007   0.050  -0.006  -0.025   0.046  -0.032   0.015
  0.425   0.319  -0.246   2.658  -0.055  -0.465  -0.309   0.265  -3.901   0.082   0.120   0.016   0.005  -0.109   0.007  -0.001
 -0.235  -0.308   0.040  -0.055   2.809   0.239   0.325  -0.012   0.077  -3.922  -0.116  -0.006   0.045   0.006   0.051   0.002
 -3.901   0.133   0.371  -0.465   0.239   5.989  -0.109  -0.569   0.378  -0.222   0.343  -0.017   0.070   0.021   0.056   0.023
  0.132  -3.580   0.092  -0.309   0.325  -0.109   5.689  -0.027   0.268  -0.457   0.093   0.032  -0.030   0.128   0.026  -0.006
  0.372   0.093  -3.788   0.265  -0.012  -0.569  -0.027   5.801  -0.287  -0.073   0.008   0.007   0.010  -0.063   0.016  -0.026
 -0.457  -0.294   0.271  -3.901   0.077   0.378   0.268  -0.287   6.124  -0.219  -0.109  -0.027   0.014   0.074  -0.050  -0.001
  0.229   0.324  -0.007   0.082  -3.922  -0.222  -0.457  -0.073  -0.219   6.033   0.116   0.003  -0.071   0.033  -0.003  -0.013
 -0.228  -0.021   0.050   0.120  -0.116   0.343   0.093   0.008  -0.109   0.116   2.151  -0.093  -0.049  -0.035  -0.036   0.013
  0.015  -0.010  -0.006   0.016  -0.006  -0.017   0.032   0.007  -0.027   0.003  -0.093   0.007  -0.004  -0.000   0.001   0.000
 -0.059   0.025  -0.025   0.005   0.045   0.070  -0.030   0.010   0.014  -0.071  -0.049  -0.004   0.295  -0.029  -0.014  -0.033
  0.003  -0.144   0.046  -0.109   0.006   0.021   0.128  -0.063   0.074   0.033  -0.035  -0.000  -0.029   0.288   0.031   0.003
 -0.064  -0.018  -0.032   0.007   0.051   0.056   0.026   0.016  -0.050  -0.003  -0.036   0.001  -0.014   0.031   0.311   0.001
 -0.009   0.005   0.015  -0.001   0.002   0.023  -0.006  -0.026  -0.001  -0.013   0.013   0.000  -0.033   0.003   0.001   0.004
 -0.000   0.012   0.003  -0.003   0.003  -0.002  -0.004  -0.008   0.018  -0.014  -0.004   0.000   0.004  -0.032  -0.005  -0.000
 -0.012   0.002   0.019   0.020  -0.031   0.031  -0.003  -0.031  -0.034   0.048   0.017  -0.000   0.001  -0.003  -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
 -----------------------------------------------------------------------------------------------
   0.361E+02 0.111E+03 0.207E+02   -.394E+02 -.114E+03 -.192E+02   0.260E+01 0.182E+01 -.242E+00   0.624E-02 0.915E-03 -.630E-02
   0.204E+02 -.945E+02 0.473E+02   -.196E+02 0.943E+02 -.474E+02   -.298E+00 -.238E+00 -.128E+00   0.123E-02 0.296E-02 -.432E-02
   0.305E+02 -.111E+03 -.419E+01   -.312E+02 0.111E+03 0.296E+01   0.429E+00 0.112E+01 -.316E-01   0.175E-02 0.282E-02 0.313E-02
   -.398E+02 -.808E+02 -.465E+02   0.400E+02 0.800E+02 0.461E+02   -.205E+01 -.120E+00 -.133E+01   -.400E-02 0.373E-03 0.790E-02
   0.269E+02 -.697E+02 0.101E+02   -.271E+02 0.699E+02 -.727E+01   0.258E+00 0.418E-01 -.172E+01   0.115E-01 -.574E-02 -.146E-01
   0.476E+01 -.363E+02 -.279E+02   -.492E+00 0.337E+02 0.308E+02   -.168E+01 0.118E+01 -.122E+01   0.121E-01 -.558E-02 0.178E-01
   -.167E+02 0.156E+03 -.835E+02   0.155E+02 -.157E+03 0.833E+02   0.681E+00 0.113E+00 0.521E+00   -.248E-02 -.621E-02 -.488E-02
   -.238E+02 -.668E+02 0.228E+02   0.249E+02 0.660E+02 -.231E+02   -.664E+00 0.203E+01 0.843E+00   -.107E-01 -.324E-02 -.165E-01
   0.145E+02 0.796E+02 -.211E+02   -.150E+02 -.796E+02 0.211E+02   0.209E+00 0.399E+00 -.176E+01   0.161E-02 -.203E-02 0.972E-03
   0.340E+01 0.141E+02 0.401E+01   -.297E+01 -.144E+02 -.493E+01   0.543E+00 -.118E+01 0.505E+00   0.490E-02 0.213E-02 0.422E-02
   -.195E+02 -.752E+02 0.395E+02   0.201E+02 0.750E+02 -.391E+02   0.750E+00 0.130E+00 -.146E+01   -.185E-02 0.185E-02 -.380E-03
   -.253E+02 0.268E+01 -.315E+02   0.244E+02 -.107E+01 0.310E+02   0.139E+01 0.110E+01 0.101E+01   -.442E-02 0.360E-02 0.850E-02
   -.252E+02 0.725E+02 0.183E+02   0.246E+02 -.714E+02 -.189E+02   -.196E+00 -.181E+01 0.841E+00   -.549E-02 0.184E-02 -.811E-02
   0.316E+02 0.520E+02 0.253E+02   -.322E+02 -.522E+02 -.250E+02   -.129E+01 0.348E+00 -.233E+00   -.302E-02 -.417E-02 0.555E-02
   0.706E+01 -.317E+02 -.154E+02   -.682E+01 0.329E+02 0.164E+02   -.153E+01 -.474E+00 0.146E+01   0.155E-02 0.183E-02 -.619E-02
   -.234E+02 0.731E+02 0.454E+02   0.253E+02 -.727E+02 -.466E+02   -.622E+00 0.549E-01 -.264E+00   -.287E-02 -.290E-02 0.128E-02
 -----------------------------------------------------------------------------------------------
   0.147E+01 -.450E+01 0.323E+01   -.391E-13 -.568E-13 -.639E-13   -.147E+01 0.451E+01 -.321E+01   0.605E-02 -.116E-01 -.119E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.32146      4.39483      5.72714        -0.644668     -1.089971      1.282237
      5.23672      1.74624      5.59963         0.496605     -0.405685     -0.193639
      4.93918      1.30516      2.38245        -0.238559      1.034935     -1.254218
      2.52437      0.49526      2.74087        -1.864198     -0.924552     -1.716331
      0.36433      0.11243      0.28331         0.134875      0.238571      1.104412
      0.11456      6.41245      3.47218         2.605069     -1.347263      1.692877
      1.98020      4.73056      1.60848        -0.590718     -0.998928      0.234749
      3.72092      6.43471      0.26391         0.398714      1.272822      0.532774
      5.23953      4.50732      1.82236        -0.226383      0.337703     -1.812007
      0.00828      3.09143      3.58238         0.976832     -1.500075     -0.414940
      2.10250      1.42375      5.12129         1.378321     -0.068393     -1.056439
      3.12499      2.88779      3.13395         0.426397      2.705375      0.472514
      3.71744      3.55171      6.28803        -0.870143     -0.742959      0.167400
      4.36152      5.49324      4.20046        -1.975375      0.226092      0.070092
      1.21702      2.39069      0.87199        -1.285439      0.763962      2.403021
      2.02016      4.81991      4.89168         1.279909      0.494947     -1.511927
 -----------------------------------------------------------------------------------
    total drift:                                0.001240     -0.003417      0.000576


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.38381234 eV

  energy  without entropy=     -176.39005572  energy(sigma->0) =     -176.38589346
 
 d Force = 0.4154028E-01[ 0.338E-01, 0.492E-01]  d Energy = 0.4156937E-01-0.291E-04
 d Force =-0.1199204E+01[-0.126E+01,-0.114E+01]  d Ewald  =-0.1199259E+01 0.549E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9869

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.383812  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.832683 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= 1.956 BETA=-0.964
     LOOP+:  cpu time    3.42: real time    3.44


----------------------------------------- Iteration   39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.35: 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  :  1616
 total energy-change (2. order) :-0.4497749E-01  (-0.2622670E-04)
 number of electron     112.0000016 magnetization 
 augmentation part       25.2577438 magnetization 

 Broyden mixing:
  rms(total) = 0.23074E-02    rms(broyden)= 0.23045E-02
  rms(prec ) = 0.30586E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6474.21158883
  -Hartree energ DENC   =     -1002.92642656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01948060
  PAW double counting   =     15415.63098583   -14563.71670262
  entropy T*S    EENTRO =         0.00561291
  eigenvalues    EBANDS =      -260.52232307
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.42879247 eV

  energy without entropy =     -176.43440538  energy(sigma->0) =     -176.43066344


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1279995E-03  (-0.1510726E-03)
 number of electron     112.0000016 magnetization 
 augmentation part       25.2580160 magnetization 

 Broyden mixing:
  rms(total) = 0.18638E-02    rms(broyden)= 0.18622E-02
  rms(prec ) = 0.34725E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6791
  0.6791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6474.21158883
  -Hartree energ DENC   =     -1002.93263792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01900511
  PAW double counting   =     15415.82692184   -14563.91217367
  entropy T*S    EENTRO =         0.00561662
  eigenvalues    EBANDS =      -260.51718387
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.42892047 eV

  energy without entropy =     -176.43453709  energy(sigma->0) =     -176.43079268


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.29: real time    0.29
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.59: real time    0.59

 eigenvalue-minimisations  :   726
 total energy-change (2. order) : 0.3827267E-05  (-0.3414799E-05)
 number of electron     112.0000016 magnetization 
 augmentation part       25.2580160 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6474.21158883
  -Hartree energ DENC   =     -1002.93005728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01922130
  PAW double counting   =     15415.85230427   -14563.93784728
  entropy T*S    EENTRO =         0.00561290
  eigenvalues    EBANDS =      -260.51924958
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.42891664 eV

  energy without entropy =     -176.43452954  energy(sigma->0) =     -176.43078761


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




 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 -36.2046       2 -36.6381       3 -36.5278       4 -36.2954       5 -33.8394
       6 -33.9061       7 -33.9178       8 -34.1323       9 -34.8266      10 -35.0053
      11 -34.6049      12 -34.4508      13 -38.7795      14 -38.7163      15 -38.6525
      16 -38.9121
 
 
 
 E-fermi :   6.3249     XC(G=0): -12.6517     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7312      2.00000
      2     -24.5884      2.00000
      3     -24.5260      2.00000
      4     -24.4960      2.00000
      5     -24.4373      2.00000
      6     -24.4088      2.00000
      7     -24.3459      2.00000
      8     -24.2809      2.00000
      9     -24.2089      2.00000
     10     -24.1425      2.00000
     11     -24.0692      2.00000
     12     -23.8984      2.00000
     13      -1.3810      2.00000
     14       1.2334      2.00000
     15       1.3890      2.00000
     16       1.7000      2.00000
     17       1.7649      2.00000
     18       1.8154      2.00000
     19       1.9031      2.00000
     20       2.1705      2.00000
     21       2.2402      2.00000
     22       2.3846      2.00000
     23       2.4184      2.00000
     24       2.6277      2.00000
     25       2.6555      2.00000
     26       2.8479      2.00000
     27       2.9720      2.00000
     28       3.0148      2.00000
     29       3.1694      2.00000
     30       3.3647      2.00000
     31       3.4381      2.00000
     32       3.4982      2.00000
     33       3.6738      2.00000
     34       3.6785      2.00000
     35       3.7579      2.00000
     36       3.8232      2.00000
     37       3.9591      2.00000
     38       4.0645      2.00000
     39       4.2420      2.00000
     40       4.3235      2.00000
     41       4.3444      2.00000
     42       4.5268      2.00000
     43       4.7198      2.00000
     44       4.8069      2.00000
     45       4.9467      2.00000
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     48       5.2505      2.00000
     49       5.3193      2.00000
     50       5.3721      2.00000
     51       5.5948      2.00000
     52       5.7287      2.00000
     53       5.8533      2.00000
     54       6.0010      2.00000
     55       6.1875      2.01637
     56       6.2693      1.98363
     57       6.8585     -0.00000
     58       7.0385     -0.00000
     59       7.1535     -0.00000
     60       7.3906     -0.00000
     61       7.5006     -0.00000
     62       7.6133     -0.00000
     63       7.7210     -0.00000
     64       7.8074     -0.00000
     65       7.9140     -0.00000
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     67       8.0930     -0.00000
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     88      10.5025      0.00000
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    211      35.0019      0.00000
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    488      69.9754      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
 -7.136   0.009  -0.011  -0.023  -0.000  -7.363   0.009  -0.011
  0.009  -7.142  -0.008   0.002   0.015   0.009  -7.369  -0.008
 -0.011  -0.008  -7.153   0.004  -0.005  -0.011  -0.008  -7.380
 -0.023   0.002   0.004  -7.135   0.005  -0.022   0.002   0.004
 -0.000   0.015  -0.005   0.005  -7.139  -0.000   0.015  -0.005
 -7.363   0.009  -0.011  -0.022  -0.000  -7.579   0.009  -0.011
  0.009  -7.369  -0.008   0.002   0.015   0.009  -7.585  -0.008
 -0.011  -0.008  -7.380   0.004  -0.005  -0.011  -0.008  -7.596
 -0.022   0.002   0.004  -7.362   0.005  -0.022   0.002   0.004
 -0.000   0.015  -0.005   0.005  -7.366  -0.000   0.014  -0.005
 -0.006   0.014   0.001  -0.007  -0.001  -0.006   0.014   0.001
 -0.013   0.027   0.001  -0.013  -0.002  -0.013   0.028   0.001
  0.055  -0.022  -0.039   0.002  -0.052   0.055  -0.022  -0.039
  0.002   0.038  -0.034   0.049  -0.012   0.002   0.038  -0.034
  0.054   0.002  -0.040  -0.045   0.063   0.054   0.002  -0.040
  0.071  -0.031  -0.049   0.002  -0.066   0.072  -0.031  -0.050
  0.002   0.050  -0.047   0.065  -0.014   0.002   0.050  -0.047
  0.069   0.002  -0.051  -0.059   0.082   0.070   0.002  -0.051
 total augmentation occupancy for first ion, spin component:           1
  2.700  -0.115  -0.278   0.423  -0.235  -3.896   0.135   0.360  -0.455   0.230  -0.224   0.015  -0.060   0.002  -0.062  -0.009
 -0.115   2.495  -0.091   0.316  -0.305   0.137  -3.589   0.091  -0.293   0.320  -0.016  -0.011   0.026  -0.144  -0.017   0.006
 -0.278  -0.091   2.636  -0.244   0.041   0.360   0.091  -3.800   0.268  -0.006   0.043  -0.006  -0.024   0.046  -0.033   0.015
  0.423   0.316  -0.244   2.660  -0.053  -0.464  -0.308   0.263  -3.906   0.079   0.122   0.016   0.006  -0.111   0.007  -0.001
 -0.235  -0.305   0.041  -0.053   2.805   0.239   0.322  -0.012   0.075  -3.916  -0.117  -0.006   0.045   0.007   0.052   0.002
 -3.896   0.137   0.360  -0.464   0.239   5.982  -0.113  -0.556   0.375  -0.223   0.338  -0.017   0.070   0.022   0.057   0.023
  0.135  -3.589   0.091  -0.308   0.322  -0.113   5.703  -0.026   0.266  -0.451   0.086   0.033  -0.031   0.130   0.026  -0.006
  0.360   0.091  -3.800   0.263  -0.012  -0.556  -0.026   5.815  -0.285  -0.076   0.015   0.007   0.010  -0.062   0.017  -0.026
 -0.455  -0.293   0.268  -3.906   0.075   0.375   0.266  -0.285   6.131  -0.215  -0.108  -0.027   0.014   0.075  -0.051  -0.001
  0.230   0.320  -0.006   0.079  -3.916  -0.223  -0.451  -0.076  -0.215   6.027   0.116   0.003  -0.073   0.032  -0.004  -0.013
 -0.224  -0.016   0.043   0.122  -0.117   0.338   0.086   0.015  -0.108   0.116   2.152  -0.093  -0.046  -0.035  -0.036   0.013
  0.015  -0.011  -0.006   0.016  -0.006  -0.017   0.033   0.007  -0.027   0.003  -0.093   0.007  -0.004  -0.000   0.001   0.000
 -0.060   0.026  -0.024   0.006   0.045   0.070  -0.031   0.010   0.014  -0.073  -0.046  -0.004   0.295  -0.030  -0.014  -0.033
  0.002  -0.144   0.046  -0.111   0.007   0.022   0.130  -0.062   0.075   0.032  -0.035  -0.000  -0.030   0.288   0.031   0.004
 -0.062  -0.017  -0.033   0.007   0.052   0.057   0.026   0.017  -0.051  -0.004  -0.036   0.001  -0.014   0.031   0.311   0.001
 -0.009   0.006   0.015  -0.001   0.002   0.023  -0.006  -0.026  -0.001  -0.013   0.013   0.000  -0.033   0.004   0.001   0.004
 -0.000   0.012   0.003  -0.003   0.003  -0.002  -0.004  -0.008   0.019  -0.014  -0.004   0.000   0.004  -0.032  -0.005  -0.000
 -0.013   0.002   0.019   0.020  -0.031   0.031  -0.003  -0.031  -0.035   0.049   0.017  -0.000   0.001  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.365E+02 0.111E+03 0.208E+02   -.398E+02 -.114E+03 -.192E+02   0.261E+01 0.174E+01 -.239E+00   -.142E-02 0.123E-02 0.717E-03
   0.212E+02 -.947E+02 0.475E+02   -.204E+02 0.946E+02 -.476E+02   -.318E+00 -.211E+00 -.932E-01   -.254E-02 -.206E-02 0.131E-02
   0.306E+02 -.109E+03 -.470E+01   -.312E+02 0.109E+03 0.355E+01   0.446E+00 0.110E+01 -.566E-01   -.281E-02 -.950E-03 -.110E-02
   -.413E+02 -.822E+02 -.481E+02   0.415E+02 0.817E+02 0.479E+02   -.203E+01 -.131E+00 -.136E+01   0.388E-02 0.584E-03 -.267E-02
   0.287E+02 -.702E+02 0.918E+01   -.288E+02 0.704E+02 -.636E+01   0.291E+00 -.104E-02 -.178E+01   -.308E-02 0.816E-03 0.810E-02
   0.749E+01 -.374E+02 -.268E+02   -.365E+01 0.349E+02 0.296E+02   -.149E+01 0.113E+01 -.123E+01   -.165E-02 0.502E-02 -.760E-02
   -.169E+02 0.157E+03 -.830E+02   0.156E+02 -.158E+03 0.827E+02   0.704E+00 0.137E+00 0.545E+00   0.626E-02 0.666E-02 0.141E-02
   -.259E+02 -.675E+02 0.234E+02   0.270E+02 0.668E+02 -.238E+02   -.673E+00 0.202E+01 0.859E+00   0.212E-03 0.216E-02 0.912E-02
   0.151E+02 0.789E+02 -.219E+02   -.155E+02 -.790E+02 0.219E+02   0.120E+00 0.466E+00 -.165E+01   -.236E-02 0.111E-02 0.512E-03
   0.401E+01 0.142E+02 0.360E+01   -.356E+01 -.146E+02 -.450E+01   0.520E+00 -.116E+01 0.522E+00   -.164E-02 -.176E-02 -.280E-02
   -.206E+02 -.754E+02 0.410E+02   0.213E+02 0.752E+02 -.408E+02   0.792E+00 0.858E-01 -.153E+01   0.203E-02 -.141E-02 -.972E-03
   -.258E+02 0.401E+01 -.319E+02   0.249E+02 -.254E+01 0.314E+02   0.143E+01 0.102E+01 0.100E+01   0.249E-02 -.271E-02 -.252E-02
   -.258E+02 0.730E+02 0.186E+02   0.252E+02 -.719E+02 -.193E+02   -.214E+00 -.182E+01 0.764E+00   0.254E-03 0.214E-03 0.271E-02
   0.305E+02 0.515E+02 0.264E+02   -.311E+02 -.516E+02 -.262E+02   -.132E+01 0.437E+00 -.292E+00   -.189E-02 0.239E-02 -.283E-02
   0.765E+01 -.307E+02 -.153E+02   -.743E+01 0.319E+02 0.163E+02   -.159E+01 -.468E+00 0.152E+01   0.997E-03 -.266E-02 0.347E-02
   -.240E+02 0.733E+02 0.444E+02   0.259E+02 -.729E+02 -.456E+02   -.596E+00 0.188E-01 -.195E+00   0.279E-02 0.181E-02 -.101E-02
 -----------------------------------------------------------------------------------------------
   0.132E+01 -.439E+01 0.320E+01   0.178E-13 0.995E-13 -.142E-13   -.132E+01 0.437E+01 -.321E+01   0.152E-02 0.104E-01 0.586E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.32437      4.39706      5.72068        -0.670634     -1.173028      1.335730
      5.23653      1.74303      5.59663         0.451090     -0.315685     -0.153753
      4.93782      1.30931      2.38568        -0.155907      0.951912     -1.203920
      2.52295      0.48820      2.73346        -1.804651     -0.691606     -1.534689
      0.36156      0.11275      0.28621         0.158852      0.239332      1.053045
      0.12038      6.41343      3.47755         2.351406     -1.349326      1.574867
      1.97817      4.73166      1.60783        -0.580772     -1.013825      0.237547
      3.71681      6.43410      0.26529         0.484336      1.276780      0.494473
      5.24536      4.50504      1.81508        -0.299640      0.410038     -1.686404
      0.01230      3.09072      3.57768         0.974555     -1.521784     -0.384438
      2.09597      1.42552      5.13206         1.466202     -0.085605     -1.302418
      3.12053      2.89117      3.13468         0.436629      2.493688      0.496458
      3.71769      3.55207      6.29416        -0.870502     -0.784520      0.052050
      4.36096      5.48504      4.20373        -1.900807      0.361415     -0.065799
      1.21849      2.39499      0.87150        -1.361265      0.724726      2.496185
      2.02170      4.82246      4.88587         1.323069      0.472016     -1.410616
 -----------------------------------------------------------------------------------
    total drift:                                0.001960     -0.005472     -0.001681


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.42891664 eV

  energy  without entropy=     -176.43452954  energy(sigma->0) =     -176.43078761
 
 d Force = 0.4511368E-01[ 0.371E-01, 0.531E-01]  d Energy = 0.4510431E-01 0.937E-05
 d Force =-0.1151183E+01[-0.122E+01,-0.109E+01]  d Ewald  =-0.1151249E+01 0.659E-04


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


    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  =      -176.428917  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.877787 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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.959
     LOOP+:  cpu time    3.39: real time    3.40


----------------------------------------- Iteration   40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.32: real time    1.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4649558E-01  (-0.4473348E-04)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2561950 magnetization 

 Broyden mixing:
  rms(total) = 0.23568E-02    rms(broyden)= 0.23534E-02
  rms(prec ) = 0.30223E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6473.10673596
  -Hartree energ DENC   =     -1004.21837203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.00862440
  PAW double counting   =     15419.24728844   -14567.32354208
  entropy T*S    EENTRO =         0.00520643
  eigenvalues    EBANDS =      -260.40176691
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.47541605 eV

  energy without entropy =     -176.48062247  energy(sigma->0) =     -176.47715152


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




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


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

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.1724470E-03  (-0.1978121E-03)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2558776 magnetization 

 Broyden mixing:
  rms(total) = 0.19389E-02    rms(broyden)= 0.19375E-02
  rms(prec ) = 0.32321E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7358
  0.7358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6473.10673596
  -Hartree energ DENC   =     -1004.21624586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.00892086
  PAW double counting   =     15419.52528066   -14567.60082346
  entropy T*S    EENTRO =         0.00518893
  eigenvalues    EBANDS =      -260.40446241
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.47558850 eV

  energy without entropy =     -176.48077742  energy(sigma->0) =     -176.47731814


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




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

 eigenvalue-minimisations  :   747
 total energy-change (2. order) : 0.3954405E-05  (-0.4363602E-05)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2558776 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6473.10673596
  -Hartree energ DENC   =     -1004.21692325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.00879320
  PAW double counting   =     15419.67552436   -14567.75078621
  entropy T*S    EENTRO =         0.00519218
  eigenvalues    EBANDS =      -260.40419293
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.47558454 eV

  energy without entropy =     -176.48077672  energy(sigma->0) =     -176.47731527


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




 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 -36.2068       2 -36.6458       3 -36.5319       4 -36.2988       5 -33.8382
       6 -33.9157       7 -33.9048       8 -34.1277       9 -34.8316      10 -35.0014
      11 -34.6019      12 -34.4534      13 -38.7777      14 -38.7204      15 -38.6442
      16 -38.9042
 
 
 
 E-fermi :   6.3252     XC(G=0): -12.6520     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7280      2.00000
      2     -24.5879      2.00000
      3     -24.5261      2.00000
      4     -24.4943      2.00000
      5     -24.4331      2.00000
      6     -24.4069      2.00000
      7     -24.3490      2.00000
      8     -24.2816      2.00000
      9     -24.2124      2.00000
     10     -24.1427      2.00000
     11     -24.0612      2.00000
     12     -23.8943      2.00000
     13      -1.3816      2.00000
     14       1.2336      2.00000
     15       1.3924      2.00000
     16       1.6960      2.00000
     17       1.7682      2.00000
     18       1.8136      2.00000
     19       1.9070      2.00000
     20       2.1699      2.00000
     21       2.2391      2.00000
     22       2.3907      2.00000
     23       2.4181      2.00000
     24       2.6269      2.00000
     25       2.6568      2.00000
     26       2.8430      2.00000
     27       2.9677      2.00000
     28       3.0170      2.00000
     29       3.1691      2.00000
     30       3.3642      2.00000
     31       3.4446      2.00000
     32       3.5079      2.00000
     33       3.6782      2.00000
     34       3.6813      2.00000
     35       3.7690      2.00000
     36       3.8241      2.00000
     37       3.9671      2.00000
     38       4.0649      2.00000
     39       4.2492      2.00000
     40       4.3222      2.00000
     41       4.3471      2.00000
     42       4.5309      2.00000
     43       4.7139      2.00000
     44       4.8014      2.00000
     45       4.9495      2.00000
     46       5.0369      2.00000
     47       5.1717      2.00000
     48       5.2490      2.00000
     49       5.3158      2.00000
     50       5.3630      2.00000
     51       5.5910      2.00000
     52       5.7381      2.00000
     53       5.8566      2.00000
     54       6.0020      2.00000
     55       6.1804      2.01142
     56       6.2688      1.98858
     57       6.8623     -0.00000
     58       7.0375     -0.00000
     59       7.1639     -0.00000
     60       7.3945     -0.00000
     61       7.4862     -0.00000
     62       7.6186     -0.00000
     63       7.7182     -0.00000
     64       7.7969     -0.00000
     65       7.9113     -0.00000
     66       8.0095     -0.00000
     67       8.0957     -0.00000
     68       8.2195      0.00000
     69       8.2450      0.00000
     70       8.4568      0.00000
     71       8.4811      0.00000
     72       8.6792      0.00000
     73       8.8598      0.00000
     74       9.0842      0.00000
     75       9.1687      0.00000
     76       9.2267      0.00000
     77       9.3553      0.00000
     78       9.4861      0.00000
     79       9.6432      0.00000
     80       9.6817      0.00000
     81       9.7503      0.00000
     82       9.8176      0.00000
     83       9.8883      0.00000
     84      10.0329      0.00000
     85      10.0907      0.00000
     86      10.2921      0.00000
     87      10.3884      0.00000
     88      10.5025      0.00000
     89      10.5521      0.00000
     90      10.6834      0.00000
     91      10.8209      0.00000
     92      10.9665      0.00000
     93      10.9985      0.00000
     94      11.2040      0.00000
     95      11.2798      0.00000
     96      11.5381      0.00000
     97      11.5635      0.00000
     98      11.6546      0.00000
     99      11.8534      0.00000
    100      12.0825      0.00000
    101      12.2366      0.00000
    102      12.3562      0.00000
    103      12.5795      0.00000
    104      12.7223      0.00000
    105      13.2323      0.00000
    106      14.6943      0.00000
    107      15.2187      0.00000
    108      15.8233      0.00000
    109      16.1710      0.00000
    110      16.3502      0.00000
    111      16.5322      0.00000
    112      16.9102      0.00000
    113      17.3822      0.00000
    114      17.4245      0.00000
    115      17.7390      0.00000
    116      17.8677      0.00000
    117      18.1054      0.00000
    118      18.3130      0.00000
    119      18.9392      0.00000
    120      19.0295      0.00000
    121      19.2805      0.00000
    122      19.3889      0.00000
    123      19.6289      0.00000
    124      19.9945      0.00000
    125      20.1354      0.00000
    126      20.1753      0.00000
    127      20.3835      0.00000
    128      20.4666      0.00000
    129      20.5470      0.00000
    130      20.6398      0.00000
    131      20.6911      0.00000
    132      20.7995      0.00000
    133      21.2527      0.00000
    134      21.5252      0.00000
    135      21.6532      0.00000
    136      21.8303      0.00000
    137      22.1671      0.00000
    138      22.2696      0.00000
    139      22.3568      0.00000
    140      22.5540      0.00000
    141      22.8299      0.00000
    142      22.9186      0.00000
    143      22.9492      0.00000
    144      23.1038      0.00000
    145      23.3246      0.00000
    146      23.4869      0.00000
    147      23.7377      0.00000
    148      24.0120      0.00000
    149      24.1703      0.00000
    150      24.4201      0.00000
    151      24.8867      0.00000
    152      24.9321      0.00000
    153      25.0295      0.00000
    154      25.3113      0.00000
    155      25.4488      0.00000
    156      25.5456      0.00000
    157      25.6319      0.00000
    158      25.8650      0.00000
    159      26.0153      0.00000
    160      26.0413      0.00000
    161      26.4861      0.00000
    162      26.7510      0.00000
    163      26.9169      0.00000
    164      27.1072      0.00000
    165      27.1896      0.00000
    166      27.5460      0.00000
    167      27.6106      0.00000
    168      27.9197      0.00000
    169      28.1879      0.00000
    170      28.3412      0.00000
    171      28.5533      0.00000
    172      28.6744      0.00000
    173      29.0179      0.00000
    174      29.1331      0.00000
    175      29.2962      0.00000
    176      29.4326      0.00000
    177      29.5338      0.00000
    178      29.9710      0.00000
    179      30.1290      0.00000
    180      30.3568      0.00000
    181      30.5523      0.00000
    182      30.7357      0.00000
    183      30.9025      0.00000
    184      31.1028      0.00000
    185      31.3800      0.00000
    186      31.4433      0.00000
    187      31.7702      0.00000
    188      31.9000      0.00000
    189      31.9193      0.00000
    190      32.0501      0.00000
    191      32.3584      0.00000
    192      32.5145      0.00000
    193      32.6368      0.00000
    194      32.8123      0.00000
    195      33.0305      0.00000
    196      33.0696      0.00000
    197      33.2063      0.00000
    198      33.4270      0.00000
    199      33.5230      0.00000
    200      33.8376      0.00000
    201      33.9092      0.00000
    202      33.9648      0.00000
    203      34.1988      0.00000
    204      34.3479      0.00000
    205      34.4816      0.00000
    206      34.5741      0.00000
    207      34.6417      0.00000
    208      34.7542      0.00000
    209      34.7814      0.00000
    210      34.8802      0.00000
    211      35.0063      0.00000
    212      35.1675      0.00000
    213      35.2690      0.00000
    214      35.4980      0.00000
    215      35.5942      0.00000
    216      35.8242      0.00000
    217      36.0409      0.00000
    218      36.1163      0.00000
    219      36.2246      0.00000
    220      36.3784      0.00000
    221      36.5503      0.00000
    222      36.7120      0.00000
    223      36.9285      0.00000
    224      36.9613      0.00000
    225      36.9942      0.00000
    226      37.3461      0.00000
    227      37.4590      0.00000
    228      37.5801      0.00000
    229      37.6351      0.00000
    230      37.8544      0.00000
    231      37.9389      0.00000
    232      38.1532      0.00000
    233      38.4224      0.00000
    234      38.5451      0.00000
    235      38.6018      0.00000
    236      38.7988      0.00000
    237      38.9061      0.00000
    238      38.9791      0.00000
    239      39.0004      0.00000
    240      39.1463      0.00000
    241      39.4731      0.00000
    242      39.6071      0.00000
    243      39.8899      0.00000
    244      39.8989      0.00000
    245      39.9675      0.00000
    246      40.1467      0.00000
    247      40.3762      0.00000
    248      40.5299      0.00000
    249      40.6022      0.00000
    250      40.6981      0.00000
    251      40.9030      0.00000
    252      41.0370      0.00000
    253      41.0807      0.00000
    254      41.1512      0.00000
    255      41.2566      0.00000
    256      41.3753      0.00000
    257      41.4817      0.00000
    258      41.5519      0.00000
    259      41.6343      0.00000
    260      41.6741      0.00000
    261      41.6860      0.00000
    262      41.7018      0.00000
    263      41.7119      0.00000
    264      41.7390      0.00000
    265      41.7665      0.00000
    266      41.7855      0.00000
    267      41.8383      0.00000
    268      41.8544      0.00000
    269      41.8732      0.00000
    270      41.8851      0.00000
    271      41.8972      0.00000
    272      41.9517      0.00000
    273      41.9742      0.00000
    274      41.9970      0.00000
    275      42.0162      0.00000
    276      42.0402      0.00000
    277      42.0883      0.00000
    278      42.1051      0.00000
    279      42.1639      0.00000
    280      42.1694      0.00000
    281      42.2198      0.00000
    282      42.2580      0.00000
    283      42.2965      0.00000
    284      42.3155      0.00000
    285      42.4085      0.00000
    286      42.4514      0.00000
    287      42.5119      0.00000
    288      42.5668      0.00000
    289      42.5915      0.00000
    290      42.7335      0.00000
    291      42.7579      0.00000
    292      42.9715      0.00000
    293      43.0910      0.00000
    294      43.2688      0.00000
    295      43.3233      0.00000
    296      43.5783      0.00000
    297      43.6450      0.00000
    298      43.7059      0.00000
    299      43.8533      0.00000
    300      44.2904      0.00000
    301      44.3626      0.00000
    302      44.5088      0.00000
    303      44.6460      0.00000
    304      44.7397      0.00000
    305      44.9095      0.00000
    306      44.9917      0.00000
    307      45.2411      0.00000
    308      45.4015      0.00000
    309      45.5963      0.00000
    310      45.7717      0.00000
    311      46.0111      0.00000
    312      46.0852      0.00000
    313      46.2812      0.00000
    314      46.3372      0.00000
    315      46.5427      0.00000
    316      46.7221      0.00000
    317      46.8167      0.00000
    318      46.8651      0.00000
    319      47.0188      0.00000
    320      47.2405      0.00000
    321      47.3570      0.00000
    322      47.4404      0.00000
    323      47.5047      0.00000
    324      47.6177      0.00000
    325      47.6280      0.00000
    326      47.6713      0.00000
    327      47.6829      0.00000
    328      47.7139      0.00000
    329      47.7968      0.00000
    330      47.8238      0.00000
    331      47.8527      0.00000
    332      47.9102      0.00000
    333      47.9883      0.00000
    334      48.0346      0.00000
    335      48.1025      0.00000
    336      48.1551      0.00000
    337      48.3338      0.00000
    338      48.4876      0.00000
    339      48.5960      0.00000
    340      48.8860      0.00000
    341      48.9806      0.00000
    342      49.1478      0.00000
    343      49.2009      0.00000
    344      49.3468      0.00000
    345      49.6163      0.00000
    346      49.7159      0.00000
    347      49.9409      0.00000
    348      50.1740      0.00000
    349      50.2124      0.00000
    350      50.3109      0.00000
    351      50.6221      0.00000
    352      50.6818      0.00000
    353      50.7847      0.00000
    354      51.0181      0.00000
    355      51.1352      0.00000
    356      51.2917      0.00000
    357      51.5599      0.00000
    358      51.7004      0.00000
    359      51.7871      0.00000
    360      52.0397      0.00000
    361      52.0643      0.00000
    362      52.1907      0.00000
    363      52.2742      0.00000
    364      52.4846      0.00000
    365      52.6819      0.00000
    366      52.7346      0.00000
    367      52.8676      0.00000
    368      52.9574      0.00000
    369      53.1878      0.00000
    370      53.3023      0.00000
    371      53.4036      0.00000
    372      53.4862      0.00000
    373      53.6353      0.00000
    374      53.7384      0.00000
    375      53.9174      0.00000
    376      54.0374      0.00000
    377      54.1665      0.00000
    378      54.2524      0.00000
    379      54.4268      0.00000
    380      54.5918      0.00000
    381      54.7438      0.00000
    382      54.7675      0.00000
    383      55.1082      0.00000
    384      55.2448      0.00000
    385      55.2727      0.00000
    386      55.4478      0.00000
    387      55.5638      0.00000
    388      55.6709      0.00000
    389      55.7385      0.00000
    390      55.9096      0.00000
    391      56.0260      0.00000
    392      56.2681      0.00000
    393      56.4485      0.00000
    394      56.6017      0.00000
    395      56.8121      0.00000
    396      56.9998      0.00000
    397      57.0802      0.00000
    398      57.1653      0.00000
    399      57.2830      0.00000
    400      57.4523      0.00000
    401      57.5014      0.00000
    402      57.6247      0.00000
    403      57.6758      0.00000
    404      57.8976      0.00000
    405      58.0085      0.00000
    406      58.1273      0.00000
    407      58.3678      0.00000
    408      58.4444      0.00000
    409      58.5416      0.00000
    410      58.5905      0.00000
    411      58.7012      0.00000
    412      58.8492      0.00000
    413      58.9548      0.00000
    414      59.1595      0.00000
    415      59.2996      0.00000
    416      59.4165      0.00000
    417      59.5264      0.00000
    418      59.5446      0.00000
    419      59.8464      0.00000
    420      59.9572      0.00000
    421      60.0080      0.00000
    422      60.1641      0.00000
    423      60.3216      0.00000
    424      60.3366      0.00000
    425      60.4979      0.00000
    426      60.7210      0.00000
    427      60.8944      0.00000
    428      60.9438      0.00000
    429      61.0051      0.00000
    430      61.1219      0.00000
    431      61.2526      0.00000
    432      61.6304      0.00000
    433      61.6839      0.00000
    434      61.8328      0.00000
    435      62.0260      0.00000
    436      62.0392      0.00000
    437      62.2432      0.00000
    438      62.2973      0.00000
    439      62.5189      0.00000
    440      62.6256      0.00000
    441      62.7409      0.00000
    442      63.0280      0.00000
    443      63.2233      0.00000
    444      63.2923      0.00000
    445      63.4362      0.00000
    446      63.5812      0.00000
    447      63.7107      0.00000
    448      63.7307      0.00000
    449      63.8677      0.00000
    450      63.9721      0.00000
    451      64.0800      0.00000
    452      64.1821      0.00000
    453      64.3505      0.00000
    454      64.4235      0.00000
    455      64.5832      0.00000
    456      64.7037      0.00000
    457      64.7691      0.00000
    458      64.8866      0.00000
    459      65.0352      0.00000
    460      65.1624      0.00000
    461      65.2769      0.00000
    462      65.4224      0.00000
    463      65.5582      0.00000
    464      65.7311      0.00000
    465      65.7997      0.00000
    466      65.9038      0.00000
    467      66.0894      0.00000
    468      66.1701      0.00000
    469      66.3777      0.00000
    470      66.4520      0.00000
    471      66.6085      0.00000
    472      66.6523      0.00000
    473      66.9539      0.00000
    474      67.2951      0.00000
    475      67.4828      0.00000
    476      67.6897      0.00000
    477      67.7811      0.00000
    478      68.2122      0.00000
    479      68.3259      0.00000
    480      68.5017      0.00000
    481      68.8362      0.00000
    482      68.9786      0.00000
    483      69.2272      0.00000
    484      69.3062      0.00000
    485      69.5719      0.00000
    486      69.6574      0.00000
    487      69.8734      0.00000
    488      70.0564      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
 -7.136   0.009  -0.011  -0.023  -0.000  -7.363   0.009  -0.011
  0.009  -7.143  -0.008   0.002   0.015   0.009  -7.370  -0.008
 -0.011  -0.008  -7.154   0.004  -0.005  -0.011  -0.008  -7.380
 -0.023   0.002   0.004  -7.136   0.005  -0.023   0.002   0.004
 -0.000   0.015  -0.005   0.005  -7.140  -0.000   0.015  -0.005
 -7.363   0.009  -0.011  -0.023  -0.000  -7.579   0.009  -0.011
  0.009  -7.370  -0.008   0.002   0.015   0.009  -7.586  -0.008
 -0.011  -0.008  -7.380   0.004  -0.005  -0.011  -0.008  -7.597
 -0.023   0.002   0.004  -7.363   0.005  -0.023   0.002   0.004
 -0.000   0.015  -0.005   0.005  -7.366  -0.000   0.015  -0.005
 -0.006   0.014   0.001  -0.007  -0.001  -0.006   0.014   0.001
 -0.013   0.028   0.002  -0.014  -0.002  -0.013   0.028   0.001
  0.055  -0.022  -0.039   0.002  -0.052   0.055  -0.022  -0.039
  0.002   0.039  -0.035   0.049  -0.012   0.002   0.039  -0.035
  0.054   0.002  -0.040  -0.045   0.064   0.055   0.002  -0.040
  0.071  -0.031  -0.049   0.002  -0.066   0.072  -0.031  -0.050
  0.002   0.051  -0.047   0.065  -0.014   0.002   0.051  -0.048
  0.070   0.002  -0.051  -0.060   0.082   0.070   0.002  -0.051
 total augmentation occupancy for first ion, spin component:           1
  2.690  -0.118  -0.269   0.420  -0.234  -3.884   0.139   0.348  -0.451   0.229  -0.220   0.015  -0.061   0.001  -0.061  -0.008
 -0.118   2.496  -0.089   0.314  -0.302   0.141  -3.593   0.089  -0.291   0.316  -0.011  -0.011   0.026  -0.145  -0.016   0.006
 -0.269  -0.089   2.640  -0.242   0.042   0.348   0.088  -3.807   0.265  -0.005   0.036  -0.006  -0.023   0.047  -0.035   0.015
  0.420   0.314  -0.242   2.659  -0.053  -0.461  -0.307   0.261  -3.905   0.077   0.124   0.016   0.007  -0.112   0.008  -0.001
 -0.234  -0.302   0.042  -0.053   2.797   0.238   0.318  -0.011   0.074  -3.906  -0.118  -0.006   0.046   0.008   0.053   0.002
 -3.884   0.141   0.348  -0.461   0.238   5.967  -0.118  -0.542   0.371  -0.222   0.334  -0.017   0.071   0.023   0.057   0.022
  0.139  -3.593   0.088  -0.307   0.318  -0.118   5.712  -0.025   0.265  -0.445   0.079   0.034  -0.032   0.131   0.025  -0.007
  0.348   0.089  -3.807   0.261  -0.011  -0.542  -0.025   5.823  -0.282  -0.079   0.023   0.007   0.010  -0.061   0.018  -0.026
 -0.451  -0.291   0.265  -3.905   0.074   0.371   0.265  -0.282   6.132  -0.211  -0.107  -0.028   0.014   0.075  -0.051  -0.001
  0.229   0.316  -0.005   0.077  -3.906  -0.222  -0.445  -0.079  -0.211   6.015   0.117   0.003  -0.073   0.031  -0.005  -0.013
 -0.220  -0.011   0.036   0.124  -0.118   0.334   0.079   0.023  -0.107   0.117   2.153  -0.093  -0.043  -0.035  -0.036   0.013
  0.015  -0.011  -0.006   0.016  -0.006  -0.017   0.034   0.007  -0.028   0.003  -0.093   0.007  -0.005  -0.000   0.001   0.000
 -0.061   0.026  -0.023   0.007   0.046   0.071  -0.032   0.010   0.014  -0.073  -0.043  -0.005   0.294  -0.031  -0.015  -0.033
  0.001  -0.145   0.047  -0.112   0.008   0.023   0.131  -0.061   0.075   0.031  -0.035  -0.000  -0.031   0.289   0.030   0.004
 -0.061  -0.016  -0.035   0.008   0.053   0.057   0.025   0.018  -0.051  -0.005  -0.036   0.001  -0.015   0.030   0.312   0.001
 -0.008   0.006   0.015  -0.001   0.002   0.022  -0.007  -0.026  -0.001  -0.013   0.013   0.000  -0.033   0.004   0.001   0.004
 -0.000   0.012   0.003  -0.003   0.003  -0.002  -0.004  -0.009   0.019  -0.014  -0.004   0.000   0.005  -0.032  -0.004  -0.000
 -0.013   0.002   0.019   0.021  -0.031   0.031  -0.002  -0.031  -0.035   0.049   0.017  -0.000   0.001  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.368E+02 0.112E+03 0.209E+02   -.401E+02 -.115E+03 -.192E+02   0.261E+01 0.166E+01 -.236E+00   0.128E-02 -.232E-02 -.137E-02
   0.220E+02 -.950E+02 0.478E+02   -.212E+02 0.949E+02 -.479E+02   -.336E+00 -.185E+00 -.645E-01   0.246E-02 0.251E-02 -.107E-02
   0.305E+02 -.108E+03 -.540E+01   -.310E+02 0.108E+03 0.434E+01   0.464E+00 0.107E+01 -.795E-01   0.390E-02 0.183E-02 0.155E-02
   -.429E+02 -.837E+02 -.497E+02   0.432E+02 0.834E+02 0.497E+02   -.201E+01 -.151E+00 -.139E+01   -.377E-02 -.390E-04 0.300E-02
   0.304E+02 -.705E+02 0.839E+01   -.305E+02 0.708E+02 -.556E+01   0.320E+00 -.396E-01 -.182E+01   -.251E-03 -.305E-02 -.954E-02
   0.105E+02 -.385E+02 -.258E+02   -.721E+01 0.360E+02 0.285E+02   -.127E+01 0.108E+01 -.123E+01   0.160E-02 -.309E-02 0.775E-02
   -.172E+02 0.157E+03 -.822E+02   0.159E+02 -.159E+03 0.819E+02   0.727E+00 0.162E+00 0.575E+00   -.530E-02 -.391E-02 -.227E-02
   -.278E+02 -.682E+02 0.241E+02   0.291E+02 0.674E+02 -.245E+02   -.679E+00 0.203E+01 0.877E+00   0.484E-03 -.275E-02 -.919E-02
   0.157E+02 0.783E+02 -.228E+02   -.161E+02 -.784E+02 0.227E+02   0.310E-01 0.531E+00 -.153E+01   0.195E-02 -.105E-02 -.736E-03
   0.467E+01 0.144E+02 0.311E+01   -.420E+01 -.148E+02 -.401E+01   0.490E+00 -.114E+01 0.539E+00   0.846E-03 0.172E-02 0.391E-02
   -.217E+02 -.755E+02 0.424E+02   0.224E+02 0.754E+02 -.424E+02   0.825E+00 0.480E-01 -.159E+01   -.203E-02 0.154E-02 0.983E-03
   -.264E+02 0.543E+01 -.323E+02   0.254E+02 -.411E+01 0.318E+02   0.146E+01 0.943E+00 0.993E+00   -.145E-02 0.218E-02 0.233E-02
   -.264E+02 0.734E+02 0.190E+02   0.258E+02 -.724E+02 -.198E+02   -.230E+00 -.182E+01 0.688E+00   0.943E-03 -.422E-03 -.236E-02
   0.294E+02 0.508E+02 0.275E+02   -.298E+02 -.509E+02 -.273E+02   -.133E+01 0.525E+00 -.346E+00   0.228E-02 -.267E-02 0.277E-02
   0.823E+01 -.296E+02 -.151E+02   -.802E+01 0.308E+02 0.161E+02   -.164E+01 -.458E+00 0.156E+01   -.173E-02 0.215E-02 -.389E-02
   -.246E+02 0.735E+02 0.432E+02   0.265E+02 -.731E+02 -.444E+02   -.565E+00 -.231E-01 -.119E+00   -.316E-02 -.153E-02 0.172E-02
 -----------------------------------------------------------------------------------------------
   0.115E+01 -.424E+01 0.318E+01   0.284E-13 0.568E-13 0.711E-13   -.114E+01 0.424E+01 -.317E+01   -.193E-02 -.891E-02 -.643E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.32697      4.39879      5.71485        -0.689339     -1.248124      1.382322
      5.23651      1.73974      5.59360         0.409008     -0.226468     -0.116998
      4.93641      1.31378      2.38838        -0.060312      0.854428     -1.138882
      2.52083      0.48096      2.72553        -1.731326     -0.458996     -1.353007
      0.35890      0.11318      0.28950         0.179058      0.235871      0.997780
      0.12711      6.41383      3.48350         2.061309     -1.333795      1.442817
      1.97592      4.73232      1.60728        -0.567279     -1.021090      0.235359
      3.71297      6.43403      0.26685         0.564755      1.271871      0.450486
      5.25105      4.50288      1.80754        -0.372439      0.478655     -1.548783
      0.01647      3.08970      3.57297         0.963431     -1.537117     -0.356354
      2.08984      1.42725      5.14240         1.543595     -0.098383     -1.528734
      3.11623      2.89502      3.13551         0.449691      2.271189      0.511494
      3.71775      3.55226      6.30021        -0.864343     -0.822378     -0.060754
      4.36000      5.47703      4.20694        -1.804596      0.500619     -0.199225
      1.21965      2.39938      0.87154        -1.432870      0.687420      2.578170
      2.02350      4.82508      4.87985         1.355968      0.442315     -1.298214
 -----------------------------------------------------------------------------------
    total drift:                                0.004313     -0.003984     -0.002523


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.47558454 eV

  energy  without entropy=     -176.48077672  energy(sigma->0) =     -176.47731527
 
 d Force = 0.4668170E-01[ 0.383E-01, 0.550E-01]  d Energy = 0.4666790E-01 0.138E-04
 d Force =-0.1104772E+01[-0.118E+01,-0.103E+01]  d Ewald  =-0.1104853E+01 0.806E-04


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


    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  =      -176.475585  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.924455 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.32: real time    0.32
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.957
     LOOP+:  cpu time    3.41: real time    3.43


----------------------------------------- Iteration   41(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4612507E-01  (-0.4552903E-04)
 number of electron     112.0000052 magnetization 
 augmentation part       25.2543194 magnetization 

 Broyden mixing:
  rms(total) = 0.18880E-02    rms(broyden)= 0.18846E-02
  rms(prec ) = 0.22237E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.04560120
  -Hartree energ DENC   =     -1005.47389012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.99807706
  PAW double counting   =     15423.62454074   -14571.68776645
  entropy T*S    EENTRO =         0.00494300
  eigenvalues    EBANDS =      -260.27699293
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.52171356 eV

  energy without entropy =     -176.52665656  energy(sigma->0) =     -176.52336123


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1756008E-03  (-0.2035456E-03)
 number of electron     112.0000052 magnetization 
 augmentation part       25.2541959 magnetization 

 Broyden mixing:
  rms(total) = 0.14378E-02    rms(broyden)= 0.14364E-02
  rms(prec ) = 0.18238E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9704
  0.9704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.04560120
  -Hartree energ DENC   =     -1005.46302188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.99864641
  PAW double counting   =     15423.67978860   -14571.74293384
  entropy T*S    EENTRO =         0.00493490
  eigenvalues    EBANDS =      -260.28753980
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.52188916 eV

  energy without entropy =     -176.52682406  energy(sigma->0) =     -176.52353413


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




----------------------------------------- Iteration   41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.30: 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    0.59: real time    0.59

 eigenvalue-minimisations  :   763
 total energy-change (2. order) : 0.2224624E-08  (-0.4806308E-05)
 number of electron     112.0000052 magnetization 
 augmentation part       25.2541959 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.04560120
  -Hartree energ DENC   =     -1005.47245207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.99823045
  PAW double counting   =     15423.83560886   -14571.89824218
  entropy T*S    EENTRO =         0.00493596
  eigenvalues    EBANDS =      -260.27903854
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.52188916 eV

  energy without entropy =     -176.52682512  energy(sigma->0) =     -176.52353448


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




 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 -36.2102       2 -36.6542       3 -36.5355       4 -36.3001       5 -33.8368
       6 -33.9252       7 -33.8906       8 -34.1231       9 -34.8361      10 -34.9988
      11 -34.6006      12 -34.4552      13 -38.7760      14 -38.7248      15 -38.6364
      16 -38.8960
 
 
 
 E-fermi :   6.3236     XC(G=0): -12.6524     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7242      2.00000
      2     -24.5872      2.00000
      3     -24.5266      2.00000
      4     -24.4913      2.00000
      5     -24.4291      2.00000
      6     -24.4042      2.00000
      7     -24.3518      2.00000
      8     -24.2817      2.00000
      9     -24.2156      2.00000
     10     -24.1424      2.00000
     11     -24.0532      2.00000
     12     -23.8894      2.00000
     13      -1.3823      2.00000
     14       1.2336      2.00000
     15       1.3961      2.00000
     16       1.6915      2.00000
     17       1.7717      2.00000
     18       1.8122      2.00000
     19       1.9110      2.00000
     20       2.1690      2.00000
     21       2.2380      2.00000
     22       2.3962      2.00000
     23       2.4175      2.00000
     24       2.6261      2.00000
     25       2.6586      2.00000
     26       2.8380      2.00000
     27       2.9626      2.00000
     28       3.0201      2.00000
     29       3.1690      2.00000
     30       3.3631      2.00000
     31       3.4517      2.00000
     32       3.5176      2.00000
     33       3.6813      2.00000
     34       3.6850      2.00000
     35       3.7813      2.00000
     36       3.8267      2.00000
     37       3.9754      2.00000
     38       4.0641      2.00000
     39       4.2561      2.00000
     40       4.3190      2.00000
     41       4.3517      2.00000
     42       4.5347      2.00000
     43       4.7073      2.00000
     44       4.7958      2.00000
     45       4.9525      2.00000
     46       5.0423      2.00000
     47       5.1709      2.00000
     48       5.2481      2.00000
     49       5.3121      2.00000
     50       5.3543      2.00000
     51       5.5869      2.00000
     52       5.7460      2.00000
     53       5.8614      2.00000
     54       6.0030      2.00000
     55       6.1733      2.00860
     56       6.2668      1.99140
     57       6.8665     -0.00000
     58       7.0371     -0.00000
     59       7.1742     -0.00000
     60       7.3972     -0.00000
     61       7.4712     -0.00000
     62       7.6225     -0.00000
     63       7.7159     -0.00000
     64       7.7864     -0.00000
     65       7.9102     -0.00000
     66       7.9956     -0.00000
     67       8.0972     -0.00000
     68       8.2115      0.00000
     69       8.2501      0.00000
     70       8.4616      0.00000
     71       8.4765      0.00000
     72       8.6934      0.00000
     73       8.8466      0.00000
     74       9.0840      0.00000
     75       9.1616      0.00000
     76       9.2322      0.00000
     77       9.3722      0.00000
     78       9.4826      0.00000
     79       9.6505      0.00000
     80       9.6762      0.00000
     81       9.7450      0.00000
     82       9.8097      0.00000
     83       9.9071      0.00000
     84      10.0318      0.00000
     85      10.0959      0.00000
     86      10.2983      0.00000
     87      10.3980      0.00000
     88      10.5033      0.00000
     89      10.5524      0.00000
     90      10.6788      0.00000
     91      10.8136      0.00000
     92      10.9591      0.00000
     93      10.9875      0.00000
     94      11.1944      0.00000
     95      11.2851      0.00000
     96      11.5299      0.00000
     97      11.5612      0.00000
     98      11.6607      0.00000
     99      11.8484      0.00000
    100      12.0810      0.00000
    101      12.2384      0.00000
    102      12.3565      0.00000
    103      12.5750      0.00000
    104      12.7126      0.00000
    105      13.2273      0.00000
    106      14.6926      0.00000
    107      15.2270      0.00000
    108      15.8384      0.00000
    109      16.1781      0.00000
    110      16.3460      0.00000
    111      16.5319      0.00000
    112      16.9169      0.00000
    113      17.3819      0.00000
    114      17.4298      0.00000
    115      17.7492      0.00000
    116      17.8892      0.00000
    117      18.1046      0.00000
    118      18.3053      0.00000
    119      18.9400      0.00000
    120      19.0205      0.00000
    121      19.2693      0.00000
    122      19.3749      0.00000
    123      19.6202      0.00000
    124      19.9977      0.00000
    125      20.1427      0.00000
    126      20.1731      0.00000
    127      20.3918      0.00000
    128      20.4685      0.00000
    129      20.5426      0.00000
    130      20.6365      0.00000
    131      20.6932      0.00000
    132      20.7963      0.00000
    133      21.2475      0.00000
    134      21.5256      0.00000
    135      21.6439      0.00000
    136      21.8320      0.00000
    137      22.1638      0.00000
    138      22.2717      0.00000
    139      22.3582      0.00000
    140      22.5494      0.00000
    141      22.8435      0.00000
    142      22.9202      0.00000
    143      22.9457      0.00000
    144      23.1092      0.00000
    145      23.3182      0.00000
    146      23.4869      0.00000
    147      23.7599      0.00000
    148      24.0033      0.00000
    149      24.1745      0.00000
    150      24.4198      0.00000
    151      24.8736      0.00000
    152      24.9459      0.00000
    153      25.0385      0.00000
    154      25.3294      0.00000
    155      25.4383      0.00000
    156      25.5528      0.00000
    157      25.6374      0.00000
    158      25.8576      0.00000
    159      26.0061      0.00000
    160      26.0235      0.00000
    161      26.4670      0.00000
    162      26.7551      0.00000
    163      26.9153      0.00000
    164      27.0889      0.00000
    165      27.2061      0.00000
    166      27.5370      0.00000
    167      27.6188      0.00000
    168      27.8902      0.00000
    169      28.1796      0.00000
    170      28.3613      0.00000
    171      28.5546      0.00000
    172      28.6637      0.00000
    173      29.0221      0.00000
    174      29.1446      0.00000
    175      29.2860      0.00000
    176      29.4306      0.00000
    177      29.5418      0.00000
    178      29.9714      0.00000
    179      30.1277      0.00000
    180      30.3428      0.00000
    181      30.5471      0.00000
    182      30.7195      0.00000
    183      30.9240      0.00000
    184      31.0807      0.00000
    185      31.3902      0.00000
    186      31.4343      0.00000
    187      31.7786      0.00000
    188      31.8899      0.00000
    189      31.9362      0.00000
    190      32.0370      0.00000
    191      32.3493      0.00000
    192      32.5191      0.00000
    193      32.6351      0.00000
    194      32.8098      0.00000
    195      33.0276      0.00000
    196      33.0620      0.00000
    197      33.1973      0.00000
    198      33.4401      0.00000
    199      33.5302      0.00000
    200      33.8427      0.00000
    201      33.9131      0.00000
    202      33.9657      0.00000
    203      34.2001      0.00000
    204      34.3422      0.00000
    205      34.4789      0.00000
    206      34.5774      0.00000
    207      34.6406      0.00000
    208      34.7499      0.00000
    209      34.7733      0.00000
    210      34.8762      0.00000
    211      35.0095      0.00000
    212      35.1589      0.00000
    213      35.2835      0.00000
    214      35.4837      0.00000
    215      35.6009      0.00000
    216      35.8107      0.00000
    217      36.0472      0.00000
    218      36.1100      0.00000
    219      36.2105      0.00000
    220      36.3728      0.00000
    221      36.5612      0.00000
    222      36.7193      0.00000
    223      36.9265      0.00000
    224      36.9613      0.00000
    225      36.9837      0.00000
    226      37.3285      0.00000
    227      37.4456      0.00000
    228      37.5817      0.00000
    229      37.6308      0.00000
    230      37.8619      0.00000
    231      37.9496      0.00000
    232      38.1515      0.00000
    233      38.4162      0.00000
    234      38.5448      0.00000
    235      38.6025      0.00000
    236      38.8083      0.00000
    237      38.9108      0.00000
    238      38.9879      0.00000
    239      39.0173      0.00000
    240      39.1345      0.00000
    241      39.4762      0.00000
    242      39.6121      0.00000
    243      39.8695      0.00000
    244      39.8984      0.00000
    245      39.9611      0.00000
    246      40.1511      0.00000
    247      40.3734      0.00000
    248      40.5363      0.00000
    249      40.6223      0.00000
    250      40.6840      0.00000
    251      40.9060      0.00000
    252      41.0413      0.00000
    253      41.0899      0.00000
    254      41.1590      0.00000
    255      41.2608      0.00000
    256      41.3715      0.00000
    257      41.4836      0.00000
    258      41.5591      0.00000
    259      41.6369      0.00000
    260      41.6775      0.00000
    261      41.6907      0.00000
    262      41.7028      0.00000
    263      41.7110      0.00000
    264      41.7342      0.00000
    265      41.7656      0.00000
    266      41.7869      0.00000
    267      41.8411      0.00000
    268      41.8530      0.00000
    269      41.8726      0.00000
    270      41.8853      0.00000
    271      41.9010      0.00000
    272      41.9550      0.00000
    273      41.9700      0.00000
    274      41.9966      0.00000
    275      42.0168      0.00000
    276      42.0415      0.00000
    277      42.0922      0.00000
    278      42.1044      0.00000
    279      42.1662      0.00000
    280      42.1709      0.00000
    281      42.2228      0.00000
    282      42.2626      0.00000
    283      42.2950      0.00000
    284      42.3137      0.00000
    285      42.4184      0.00000
    286      42.4544      0.00000
    287      42.5125      0.00000
    288      42.5693      0.00000
    289      42.5915      0.00000
    290      42.7244      0.00000
    291      42.7785      0.00000
    292      42.9656      0.00000
    293      43.0888      0.00000
    294      43.2811      0.00000
    295      43.3195      0.00000
    296      43.5673      0.00000
    297      43.6485      0.00000
    298      43.6961      0.00000
    299      43.8610      0.00000
    300      44.2961      0.00000
    301      44.3594      0.00000
    302      44.4952      0.00000
    303      44.6513      0.00000
    304      44.7317      0.00000
    305      44.9301      0.00000
    306      45.0026      0.00000
    307      45.2450      0.00000
    308      45.3858      0.00000
    309      45.6099      0.00000
    310      45.7621      0.00000
    311      46.0008      0.00000
    312      46.0781      0.00000
    313      46.2752      0.00000
    314      46.3368      0.00000
    315      46.5474      0.00000
    316      46.7248      0.00000
    317      46.8106      0.00000
    318      46.8667      0.00000
    319      47.0307      0.00000
    320      47.2383      0.00000
    321      47.3606      0.00000
    322      47.4393      0.00000
    323      47.5005      0.00000
    324      47.6148      0.00000
    325      47.6271      0.00000
    326      47.6688      0.00000
    327      47.6860      0.00000
    328      47.7049      0.00000
    329      47.8012      0.00000
    330      47.8169      0.00000
    331      47.8437      0.00000
    332      47.9058      0.00000
    333      47.9872      0.00000
    334      48.0362      0.00000
    335      48.0983      0.00000
    336      48.1633      0.00000
    337      48.3263      0.00000
    338      48.4923      0.00000
    339      48.5849      0.00000
    340      48.8806      0.00000
    341      48.9870      0.00000
    342      49.1597      0.00000
    343      49.1989      0.00000
    344      49.3384      0.00000
    345      49.6281      0.00000
    346      49.7238      0.00000
    347      49.9552      0.00000
    348      50.1558      0.00000
    349      50.2117      0.00000
    350      50.3050      0.00000
    351      50.6180      0.00000
    352      50.6798      0.00000
    353      50.7856      0.00000
    354      51.0047      0.00000
    355      51.1259      0.00000
    356      51.2898      0.00000
    357      51.5503      0.00000
    358      51.6914      0.00000
    359      51.7872      0.00000
    360      52.0648      0.00000
    361      52.0691      0.00000
    362      52.1950      0.00000
    363      52.2703      0.00000
    364      52.4711      0.00000
    365      52.6723      0.00000
    366      52.7342      0.00000
    367      52.8683      0.00000
    368      52.9670      0.00000
    369      53.1802      0.00000
    370      53.2911      0.00000
    371      53.3920      0.00000
    372      53.4826      0.00000
    373      53.6425      0.00000
    374      53.7495      0.00000
    375      53.9291      0.00000
    376      54.0469      0.00000
    377      54.1778      0.00000
    378      54.2456      0.00000
    379      54.4204      0.00000
    380      54.5946      0.00000
    381      54.7398      0.00000
    382      54.7760      0.00000
    383      55.1154      0.00000
    384      55.2467      0.00000
    385      55.2788      0.00000
    386      55.4368      0.00000
    387      55.5663      0.00000
    388      55.6844      0.00000
    389      55.7427      0.00000
    390      55.8987      0.00000
    391      56.0240      0.00000
    392      56.2937      0.00000
    393      56.4443      0.00000
    394      56.5866      0.00000
    395      56.8123      0.00000
    396      57.0017      0.00000
    397      57.0878      0.00000
    398      57.1566      0.00000
    399      57.2913      0.00000
    400      57.4383      0.00000
    401      57.5079      0.00000
    402      57.6361      0.00000
    403      57.6798      0.00000
    404      57.8943      0.00000
    405      58.0054      0.00000
    406      58.1022      0.00000
    407      58.3528      0.00000
    408      58.4514      0.00000
    409      58.5391      0.00000
    410      58.5927      0.00000
    411      58.6897      0.00000
    412      58.8240      0.00000
    413      58.9583      0.00000
    414      59.1736      0.00000
    415      59.2903      0.00000
    416      59.4020      0.00000
    417      59.5088      0.00000
    418      59.5589      0.00000
    419      59.8599      0.00000
    420      59.9533      0.00000
    421      60.0294      0.00000
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    423      60.3154      0.00000
    424      60.3491      0.00000
    425      60.5072      0.00000
    426      60.7305      0.00000
    427      60.9024      0.00000
    428      60.9547      0.00000
    429      61.0071      0.00000
    430      61.0789      0.00000
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    432      61.6108      0.00000
    433      61.6844      0.00000
    434      61.8432      0.00000
    435      62.0291      0.00000
    436      62.0460      0.00000
    437      62.2391      0.00000
    438      62.3070      0.00000
    439      62.5146      0.00000
    440      62.6482      0.00000
    441      62.7385      0.00000
    442      63.0391      0.00000
    443      63.2327      0.00000
    444      63.2848      0.00000
    445      63.4355      0.00000
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    447      63.7152      0.00000
    448      63.7436      0.00000
    449      63.8855      0.00000
    450      63.9652      0.00000
    451      64.0707      0.00000
    452      64.1800      0.00000
    453      64.3532      0.00000
    454      64.4301      0.00000
    455      64.5728      0.00000
    456      64.7167      0.00000
    457      64.7688      0.00000
    458      64.8854      0.00000
    459      65.0399      0.00000
    460      65.1629      0.00000
    461      65.2768      0.00000
    462      65.4148      0.00000
    463      65.5581      0.00000
    464      65.7261      0.00000
    465      65.7986      0.00000
    466      65.8951      0.00000
    467      66.0840      0.00000
    468      66.1643      0.00000
    469      66.3673      0.00000
    470      66.4632      0.00000
    471      66.6016      0.00000
    472      66.6705      0.00000
    473      66.9563      0.00000
    474      67.2817      0.00000
    475      67.4834      0.00000
    476      67.6816      0.00000
    477      67.7813      0.00000
    478      68.2201      0.00000
    479      68.2974      0.00000
    480      68.5112      0.00000
    481      68.8508      0.00000
    482      68.9491      0.00000
    483      69.2066      0.00000
    484      69.2451      0.00000
    485      69.5431      0.00000
    486      69.6892      0.00000
    487      69.8626      0.00000
    488      69.9574      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
 -7.137   0.009  -0.011  -0.023  -0.000  -7.364   0.009  -0.011
  0.009  -7.144  -0.009   0.002   0.016   0.009  -7.371  -0.008
 -0.011  -0.009  -7.155   0.004  -0.005  -0.011  -0.008  -7.381
 -0.023   0.002   0.004  -7.137   0.005  -0.023   0.002   0.004
 -0.000   0.016  -0.005   0.005  -7.140  -0.000   0.015  -0.005
 -7.364   0.009  -0.011  -0.023  -0.000  -7.580   0.009  -0.011
  0.009  -7.371  -0.008   0.002   0.015   0.009  -7.587  -0.008
 -0.011  -0.008  -7.381   0.004  -0.005  -0.011  -0.008  -7.598
 -0.023   0.002   0.004  -7.364   0.005  -0.023   0.002   0.004
 -0.000   0.015  -0.005   0.005  -7.367  -0.000   0.015  -0.005
 -0.006   0.014   0.001  -0.007  -0.001  -0.006   0.015   0.001
 -0.014   0.028   0.002  -0.014  -0.002  -0.013   0.029   0.002
  0.054  -0.023  -0.039   0.002  -0.052   0.055  -0.023  -0.039
  0.002   0.039  -0.035   0.049  -0.012   0.002   0.039  -0.035
  0.055   0.002  -0.040  -0.046   0.063   0.055   0.002  -0.040
  0.071  -0.032  -0.049   0.002  -0.066   0.071  -0.032  -0.050
  0.002   0.051  -0.048   0.065  -0.014   0.002   0.051  -0.048
  0.070   0.002  -0.051  -0.060   0.082   0.071   0.002  -0.051
 total augmentation occupancy for first ion, spin component:           1
  2.678  -0.121  -0.259   0.416  -0.232  -3.870   0.144   0.336  -0.446   0.227  -0.217   0.015  -0.062   0.001  -0.059  -0.008
 -0.121   2.495  -0.086   0.312  -0.298   0.146  -3.596   0.086  -0.290   0.310  -0.006  -0.012   0.027  -0.145  -0.014   0.006
 -0.259  -0.086   2.644  -0.240   0.042   0.336   0.086  -3.813   0.261  -0.004   0.029  -0.005  -0.022   0.047  -0.037   0.015
  0.416   0.312  -0.240   2.656  -0.053  -0.456  -0.306   0.257  -3.903   0.077   0.126   0.016   0.008  -0.114   0.009  -0.001
 -0.232  -0.298   0.042  -0.053   2.787   0.237   0.314  -0.009   0.073  -3.894  -0.120  -0.006   0.046   0.008   0.053   0.002
 -3.870   0.146   0.336  -0.456   0.237   5.950  -0.123  -0.528   0.365  -0.220   0.329  -0.017   0.071   0.023   0.057   0.022
  0.144  -3.596   0.086  -0.306   0.314  -0.123   5.720  -0.023   0.263  -0.437   0.073   0.035  -0.033   0.132   0.025  -0.007
  0.336   0.086  -3.813   0.257  -0.009  -0.528  -0.023   5.830  -0.278  -0.082   0.031   0.007   0.010  -0.060   0.019  -0.026
 -0.446  -0.290   0.261  -3.903   0.073   0.365   0.263  -0.278   6.131  -0.210  -0.107  -0.028   0.013   0.075  -0.051  -0.000
  0.227   0.310  -0.004   0.077  -3.894  -0.220  -0.437  -0.082  -0.210   6.001   0.118   0.003  -0.074   0.029  -0.006  -0.012
 -0.217  -0.006   0.029   0.126  -0.120   0.329   0.073   0.031  -0.107   0.118   2.154  -0.093  -0.041  -0.035  -0.036   0.013
  0.015  -0.012  -0.005   0.016  -0.006  -0.017   0.035   0.007  -0.028   0.003  -0.093   0.007  -0.005  -0.000   0.001   0.000
 -0.062   0.027  -0.022   0.008   0.046   0.071  -0.033   0.010   0.013  -0.074  -0.041  -0.005   0.293  -0.032  -0.015  -0.032
  0.001  -0.145   0.047  -0.114   0.008   0.023   0.132  -0.060   0.075   0.029  -0.035  -0.000  -0.032   0.290   0.030   0.004
 -0.059  -0.014  -0.037   0.009   0.053   0.057   0.025   0.019  -0.051  -0.006  -0.036   0.001  -0.015   0.030   0.312   0.001
 -0.008   0.006   0.015  -0.001   0.002   0.022  -0.007  -0.026  -0.000  -0.012   0.013   0.000  -0.032   0.004   0.001   0.004
 -0.000   0.012   0.003  -0.002   0.003  -0.002  -0.004  -0.009   0.018  -0.014  -0.004   0.000   0.005  -0.032  -0.004  -0.000
 -0.013   0.002   0.020   0.021  -0.031   0.031  -0.002  -0.031  -0.036   0.049   0.017  -0.000   0.001  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.372E+02 0.112E+03 0.210E+02   -.405E+02 -.115E+03 -.193E+02   0.260E+01 0.158E+01 -.235E+00   0.316E-02 0.279E-02 0.240E-02
   0.227E+02 -.952E+02 0.482E+02   -.220E+02 0.952E+02 -.483E+02   -.353E+00 -.162E+00 -.397E-01   -.291E-03 -.616E-03 0.239E-02
   0.304E+02 -.107E+03 -.626E+01   -.308E+02 0.106E+03 0.530E+01   0.482E+00 0.105E+01 -.998E-01   -.129E-02 -.144E-02 -.232E-02
   -.447E+02 -.853E+02 -.512E+02   0.451E+02 0.852E+02 0.514E+02   -.199E+01 -.177E+00 -.140E+01   -.254E-02 -.334E-02 -.275E-02
   0.320E+02 -.709E+02 0.768E+01   -.322E+02 0.712E+02 -.488E+01   0.347E+00 -.727E-01 -.186E+01   0.897E-02 -.926E-02 0.465E-02
   0.139E+02 -.396E+02 -.248E+02   -.111E+02 0.372E+02 0.273E+02   -.105E+01 0.103E+01 -.124E+01   0.918E-02 -.802E-02 -.557E-03
   -.176E+02 0.158E+03 -.813E+02   0.163E+02 -.159E+03 0.809E+02   0.749E+00 0.184E+00 0.612E+00   0.356E-03 0.438E-02 -.225E-02
   -.296E+02 -.687E+02 0.247E+02   0.310E+02 0.679E+02 -.252E+02   -.683E+00 0.203E+01 0.893E+00   -.923E-02 -.101E-01 0.377E-02
   0.163E+02 0.776E+02 -.237E+02   -.167E+02 -.777E+02 0.237E+02   -.597E-01 0.593E+00 -.140E+01   -.488E-03 0.136E-02 -.133E-02
   0.537E+01 0.145E+02 0.258E+01   -.488E+01 -.149E+02 -.346E+01   0.455E+00 -.111E+01 0.556E+00   0.298E-02 0.334E-02 -.144E-02
   -.227E+02 -.757E+02 0.438E+02   0.234E+02 0.756E+02 -.439E+02   0.851E+00 0.152E-01 -.164E+01   -.443E-04 -.138E-02 0.137E-02
   -.271E+02 0.694E+01 -.327E+02   0.260E+02 -.576E+01 0.323E+02   0.149E+01 0.864E+00 0.978E+00   -.281E-02 0.290E-02 -.206E-02
   -.269E+02 0.737E+02 0.194E+02   0.263E+02 -.728E+02 -.202E+02   -.244E+00 -.182E+01 0.611E+00   -.456E-02 0.535E-02 0.276E-02
   0.281E+02 0.501E+02 0.286E+02   -.284E+02 -.501E+02 -.285E+02   -.133E+01 0.613E+00 -.395E+00   -.325E-02 -.191E-02 -.358E-04
   0.879E+01 -.285E+02 -.149E+02   -.860E+01 0.296E+02 0.159E+02   -.169E+01 -.448E+00 0.160E+01   0.315E-02 0.161E-02 0.121E-02
   -.251E+02 0.737E+02 0.419E+02   0.270E+02 -.733E+02 -.431E+02   -.532E+00 -.705E-01 -.341E-01   0.815E-03 0.125E-02 0.156E-02
 -----------------------------------------------------------------------------------------------
   0.956E+00 -.409E+01 0.309E+01   0.355E-14 0.171E-12 -.497E-13   -.958E+00 0.410E+01 -.310E+01   0.412E-02 -.131E-01 0.737E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.32925      4.39999      5.70966        -0.699245     -1.314254      1.420420
      5.23667      1.73641      5.59057         0.371456     -0.137845     -0.083845
      4.93501      1.31853      2.39058         0.046310      0.747098     -1.060178
      2.51805      0.47365      2.71718        -1.647869     -0.229966     -1.171591
      0.35635      0.11369      0.29316         0.197060      0.229690      0.934374
      0.13461      6.41366      3.48997         1.743660     -1.306740      1.299962
      1.97347      4.73254      1.60684        -0.551804     -1.022603      0.229946
      3.70942      6.43449      0.26858         0.637732      1.258977      0.398621
      5.25657      4.50085      1.79978        -0.443870      0.542068     -1.400636
      0.02078      3.08837      3.56825         0.945258     -1.544712     -0.327466
      2.08413      1.42893      5.15226         1.608400     -0.106492     -1.731545
      3.11209      2.89930      3.13643         0.463626      2.043535      0.520750
      3.71763      3.55227      6.30616        -0.852599     -0.857130     -0.175007
      4.35867      5.46924      4.21007        -1.688246      0.641336     -0.327831
      1.22050      2.40385      0.87212        -1.501103      0.648922      2.645901
      2.02555      4.82776      4.87365         1.373728      0.404398     -1.173477
 -----------------------------------------------------------------------------------
    total drift:                                0.002494     -0.003717     -0.001604


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.52188916 eV

  energy  without entropy=     -176.52682512  energy(sigma->0) =     -176.52353448
 
 d Force = 0.4631042E-01[ 0.377E-01, 0.549E-01]  d Energy = 0.4630462E-01 0.580E-05
 d Force =-0.1061046E+01[-0.114E+01,-0.985E+00]  d Ewald  =-0.1061135E+01 0.890E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9853

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.521889  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.970760 eV

  maximum distance moved by ions :      0.18E-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= 1.950 BETA=-0.956
     LOOP+:  cpu time    3.34: real time    3.36


----------------------------------------- Iteration   42(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4400820E-01  (-0.8206184E-04)
 number of electron     112.0000067 magnetization 
 augmentation part       25.2525710 magnetization 

 Broyden mixing:
  rms(total) = 0.22390E-02    rms(broyden)= 0.22360E-02
  rms(prec ) = 0.23628E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.02573927
  -Hartree energ DENC   =     -1006.67968630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.98786484
  PAW double counting   =     15428.13605815   -14576.18476630
  entropy T*S    EENTRO =         0.00479431
  eigenvalues    EBANDS =      -260.15982357
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.56589736 eV

  energy without entropy =     -176.57069167  energy(sigma->0) =     -176.56749547


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2211558E-03  (-0.2506380E-03)
 number of electron     112.0000067 magnetization 
 augmentation part       25.2524343 magnetization 

 Broyden mixing:
  rms(total) = 0.14350E-02    rms(broyden)= 0.14332E-02
  rms(prec ) = 0.15948E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1898
  1.1898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.02573927
  -Hartree energ DENC   =     -1006.68237417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.98781266
  PAW double counting   =     15427.97423125   -14576.02292038
  entropy T*S    EENTRO =         0.00479513
  eigenvalues    EBANDS =      -260.15742887
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.56611852 eV

  energy without entropy =     -176.57091365  energy(sigma->0) =     -176.56771690


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




----------------------------------------- Iteration   42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.61

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.1065052E-05  (-0.6306372E-05)
 number of electron     112.0000067 magnetization 
 augmentation part       25.2524343 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.02573927
  -Hartree energ DENC   =     -1006.68092375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.98784918
  PAW double counting   =     15427.98909121   -14576.03786876
  entropy T*S    EENTRO =         0.00479600
  eigenvalues    EBANDS =      -260.15875416
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.56611745 eV

  energy without entropy =     -176.57091346  energy(sigma->0) =     -176.56771612


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




 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 -36.2140       2 -36.6613       3 -36.5392       4 -36.3006       5 -33.8358
       6 -33.9343       7 -33.8762       8 -34.1191       9 -34.8402      10 -34.9969
      11 -34.6002      12 -34.4565      13 -38.7743      14 -38.7295      15 -38.6295
      16 -38.8875
 
 
 
 E-fermi :   6.3202     XC(G=0): -12.6527     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7204      2.00000
      2     -24.5868      2.00000
      3     -24.5277      2.00000
      4     -24.4879      2.00000
      5     -24.4260      2.00000
      6     -24.4012      2.00000
      7     -24.3545      2.00000
      8     -24.2814      2.00000
      9     -24.2187      2.00000
     10     -24.1420      2.00000
     11     -24.0461      2.00000
     12     -23.8847      2.00000
     13      -1.3830      2.00000
     14       1.2334      2.00000
     15       1.4001      2.00000
     16       1.6866      2.00000
     17       1.7753      2.00000
     18       1.8112      2.00000
     19       1.9152      2.00000
     20       2.1680      2.00000
     21       2.2369      2.00000
     22       2.4003      2.00000
     23       2.4174      2.00000
     24       2.6255      2.00000
     25       2.6608      2.00000
     26       2.8331      2.00000
     27       2.9574      2.00000
     28       3.0237      2.00000
     29       3.1691      2.00000
     30       3.3616      2.00000
     31       3.4594      2.00000
     32       3.5266      2.00000
     33       3.6839      2.00000
     34       3.6888      2.00000
     35       3.7944      2.00000
     36       3.8310      2.00000
     37       3.9841      2.00000
     38       4.0620      2.00000
     39       4.2622      2.00000
     40       4.3156      2.00000
     41       4.3570      2.00000
     42       4.5383      2.00000
     43       4.6999      2.00000
     44       4.7901      2.00000
     45       4.9559      2.00000
     46       5.0479      2.00000
     47       5.1700      2.00000
     48       5.2479      2.00000
     49       5.3086      2.00000
     50       5.3462      2.00000
     51       5.5826      2.00000
     52       5.7520      2.00000
     53       5.8676      2.00000
     54       6.0040      2.00000
     55       6.1665      2.00712
     56       6.2633      1.99288
     57       6.8707     -0.00000
     58       7.0377     -0.00000
     59       7.1837     -0.00000
     60       7.3986     -0.00000
     61       7.4560     -0.00000
     62       7.6244     -0.00000
     63       7.7135     -0.00000
     64       7.7763     -0.00000
     65       7.9106     -0.00000
     66       7.9815     -0.00000
     67       8.0974     -0.00000
     68       8.2013     -0.00000
     69       8.2566      0.00000
     70       8.4654      0.00000
     71       8.4733      0.00000
     72       8.7079      0.00000
     73       8.8343      0.00000
     74       9.0824      0.00000
     75       9.1551      0.00000
     76       9.2377      0.00000
     77       9.3882      0.00000
     78       9.4777      0.00000
     79       9.6556      0.00000
     80       9.6731      0.00000
     81       9.7399      0.00000
     82       9.8037      0.00000
     83       9.9275      0.00000
     84      10.0302      0.00000
     85      10.1017      0.00000
     86      10.3048      0.00000
     87      10.4063      0.00000
     88      10.5051      0.00000
     89      10.5524      0.00000
     90      10.6735      0.00000
     91      10.8057      0.00000
     92      10.9526      0.00000
     93      10.9778      0.00000
     94      11.1834      0.00000
     95      11.2918      0.00000
     96      11.5215      0.00000
     97      11.5589      0.00000
     98      11.6672      0.00000
     99      11.8433      0.00000
    100      12.0788      0.00000
    101      12.2395      0.00000
    102      12.3562      0.00000
    103      12.5722      0.00000
    104      12.7041      0.00000
    105      13.2221      0.00000
    106      14.6920      0.00000
    107      15.2355      0.00000
    108      15.8529      0.00000
    109      16.1853      0.00000
    110      16.3417      0.00000
    111      16.5314      0.00000
    112      16.9237      0.00000
    113      17.3796      0.00000
    114      17.4359      0.00000
    115      17.7596      0.00000
    116      17.9097      0.00000
    117      18.1047      0.00000
    118      18.2976      0.00000
    119      18.9357      0.00000
    120      19.0190      0.00000
    121      19.2582      0.00000
    122      19.3609      0.00000
    123      19.6091      0.00000
    124      20.0000      0.00000
    125      20.1448      0.00000
    126      20.1723      0.00000
    127      20.4025      0.00000
    128      20.4699      0.00000
    129      20.5383      0.00000
    130      20.6335      0.00000
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    275      42.0182      0.00000
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    483      69.1706      0.00000
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    487      69.7708      0.00000
    488      69.9479      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.138   0.009  -0.011  -0.023  -0.000  -7.365   0.009  -0.011
  0.009  -7.145  -0.009   0.002   0.016   0.009  -7.372  -0.009
 -0.011  -0.009  -7.156   0.004  -0.005  -0.011  -0.009  -7.382
 -0.023   0.002   0.004  -7.138   0.005  -0.023   0.002   0.004
 -0.000   0.016  -0.005   0.005  -7.141  -0.000   0.016  -0.005
 -7.365   0.009  -0.011  -0.023  -0.000  -7.581   0.009  -0.011
  0.009  -7.372  -0.009   0.002   0.016   0.009  -7.588  -0.008
 -0.011  -0.009  -7.382   0.004  -0.005  -0.011  -0.008  -7.599
 -0.023   0.002   0.004  -7.365   0.004  -0.023   0.002   0.004
 -0.000   0.016  -0.005   0.004  -7.367  -0.000   0.016  -0.005
 -0.006   0.015   0.001  -0.007  -0.001  -0.006   0.015   0.001
 -0.014   0.029   0.002  -0.014  -0.002  -0.013   0.029   0.002
  0.054  -0.023  -0.039   0.002  -0.051   0.054  -0.023  -0.039
  0.002   0.039  -0.035   0.049  -0.012   0.002   0.039  -0.035
  0.055   0.002  -0.039  -0.046   0.063   0.055   0.002  -0.040
  0.070  -0.032  -0.049   0.002  -0.066   0.071  -0.032  -0.050
  0.002   0.051  -0.048   0.064  -0.014   0.002   0.051  -0.048
  0.070   0.002  -0.050  -0.060   0.081   0.071   0.002  -0.051
 total augmentation occupancy for first ion, spin component:           1
  2.663  -0.125  -0.250   0.410  -0.230  -3.852   0.149   0.324  -0.438   0.225  -0.214   0.015  -0.062   0.000  -0.058  -0.008
 -0.125   2.492  -0.082   0.310  -0.294   0.151  -3.597   0.083  -0.289   0.305  -0.001  -0.012   0.027  -0.144  -0.013   0.006
 -0.250  -0.082   2.646  -0.236   0.042   0.324   0.083  -3.815   0.256  -0.001   0.022  -0.005  -0.021   0.047  -0.038   0.015
  0.410   0.310  -0.236   2.650  -0.055  -0.449  -0.305   0.252  -3.897   0.077   0.129   0.015   0.010  -0.116   0.009  -0.001
 -0.230  -0.294   0.042  -0.055   2.775   0.235   0.308  -0.006   0.074  -3.878  -0.122  -0.006   0.045   0.009   0.054   0.002
 -3.852   0.151   0.324  -0.449   0.235   5.927  -0.128  -0.514   0.357  -0.218   0.325  -0.017   0.071   0.023   0.057   0.022
  0.149  -3.597   0.083  -0.305   0.308  -0.128   5.724  -0.021   0.262  -0.429   0.066   0.036  -0.034   0.132   0.023  -0.007
  0.324   0.083  -3.815   0.252  -0.006  -0.514  -0.021   5.833  -0.273  -0.086   0.038   0.007   0.010  -0.058   0.020  -0.026
 -0.438  -0.289   0.256  -3.897   0.074   0.357   0.262  -0.273   6.125  -0.209  -0.107  -0.027   0.013   0.076  -0.051  -0.000
  0.225   0.305  -0.001   0.077  -3.878  -0.218  -0.429  -0.086  -0.209   5.983   0.119   0.003  -0.074   0.028  -0.007  -0.012
 -0.214  -0.001   0.022   0.129  -0.122   0.325   0.066   0.038  -0.107   0.119   2.155  -0.094  -0.038  -0.035  -0.036   0.012
  0.015  -0.012  -0.005   0.015  -0.006  -0.017   0.036   0.007  -0.027   0.003  -0.094   0.007  -0.005   0.000   0.001   0.000
 -0.062   0.027  -0.021   0.010   0.045   0.071  -0.034   0.010   0.013  -0.074  -0.038  -0.005   0.292  -0.033  -0.015  -0.032
  0.000  -0.144   0.047  -0.116   0.009   0.023   0.132  -0.058   0.076   0.028  -0.035   0.000  -0.033   0.290   0.029   0.004
 -0.058  -0.013  -0.038   0.009   0.054   0.057   0.023   0.020  -0.051  -0.007  -0.036   0.001  -0.015   0.029   0.313   0.001
 -0.008   0.006   0.015  -0.001   0.002   0.022  -0.007  -0.026  -0.000  -0.012   0.012   0.000  -0.032   0.004   0.001   0.004
 -0.000   0.012   0.003  -0.002   0.002  -0.002  -0.004  -0.009   0.018  -0.014  -0.004   0.000   0.005  -0.032  -0.004  -0.000
 -0.013   0.002   0.020   0.021  -0.031   0.031  -0.002  -0.031  -0.036   0.049   0.017  -0.000   0.001  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.375E+02 0.112E+03 0.212E+02   -.408E+02 -.115E+03 -.195E+02   0.258E+01 0.151E+01 -.234E+00   0.379E-03 -.222E-02 0.230E-02
   0.235E+02 -.953E+02 0.487E+02   -.228E+02 0.954E+02 -.488E+02   -.369E+00 -.140E+00 -.176E-01   -.381E-02 0.184E-02 0.220E-02
   0.302E+02 -.105E+03 -.727E+01   -.306E+02 0.105E+03 0.642E+01   0.500E+00 0.102E+01 -.116E+00   -.610E-02 0.129E-02 -.268E-02
   -.466E+02 -.869E+02 -.527E+02   0.471E+02 0.871E+02 0.531E+02   -.197E+01 -.210E+00 -.141E+01   0.178E-02 -.592E-03 -.255E-02
   0.336E+02 -.712E+02 0.710E+01   -.338E+02 0.715E+02 -.434E+01   0.371E+00 -.102E+00 -.190E+01   0.528E-02 -.161E-03 0.419E-02
   0.175E+02 -.406E+02 -.239E+02   -.152E+02 0.384E+02 0.263E+02   -.815E+00 0.974E+00 -.124E+01   0.100E-01 -.175E-02 -.744E-03
   -.181E+02 0.158E+03 -.802E+02   0.168E+02 -.159E+03 0.797E+02   0.773E+00 0.204E+00 0.654E+00   0.849E-02 0.300E-02 -.175E-02
   -.313E+02 -.691E+02 0.254E+02   0.327E+02 0.683E+02 -.259E+02   -.687E+00 0.204E+01 0.910E+00   -.834E-02 -.128E-02 0.383E-02
   0.170E+02 0.769E+02 -.246E+02   -.173E+02 -.770E+02 0.246E+02   -.151E+00 0.651E+00 -.127E+01   -.298E-02 -.873E-03 -.233E-02
   0.612E+01 0.146E+02 0.198E+01   -.561E+01 -.150E+02 -.285E+01   0.417E+00 -.108E+01 0.573E+00   0.130E-02 0.439E-03 0.128E-03
   -.236E+02 -.758E+02 0.450E+02   0.244E+02 0.757E+02 -.452E+02   0.870E+00 -.129E-01 -.168E+01   0.327E-02 0.327E-03 0.641E-03
   -.278E+02 0.851E+01 -.332E+02   0.267E+02 -.747E+01 0.328E+02   0.152E+01 0.782E+00 0.959E+00   -.108E-02 0.216E-04 -.109E-02
   -.275E+02 0.740E+02 0.199E+02   0.269E+02 -.730E+02 -.207E+02   -.257E+00 -.181E+01 0.534E+00   -.217E-02 0.466E-03 0.110E-02
   0.267E+02 0.493E+02 0.296E+02   -.269E+02 -.492E+02 -.296E+02   -.132E+01 0.700E+00 -.440E+00   -.606E-02 -.622E-03 0.114E-02
   0.932E+01 -.273E+02 -.145E+02   -.916E+01 0.283E+02 0.156E+02   -.173E+01 -.437E+00 0.162E+01   0.415E-02 0.108E-02 0.875E-04
   -.256E+02 0.740E+02 0.405E+02   0.275E+02 -.735E+02 -.416E+02   -.494E+00 -.123E+00 0.556E-01   0.379E-02 -.645E-03 0.152E-02
 -----------------------------------------------------------------------------------------------
   0.755E+00 -.397E+01 0.299E+01   -.114E-12 -.426E-13 0.711E-14   -.765E+00 0.396E+01 -.300E+01   0.790E-02 0.325E-03 0.598E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.33122      4.40065      5.70512        -0.700928     -1.370154      1.450846
      5.23697      1.73307      5.58755         0.338716     -0.052183     -0.052456
      4.93364      1.32350      2.39232         0.159721      0.631182     -0.971261
      2.51464      0.46635      2.70847        -1.554149     -0.008335     -0.993041
      0.35392      0.11429      0.29716         0.214177      0.220088      0.866864
      0.14272      6.41295      3.49689         1.403758     -1.267271      1.145101
      1.97083      4.73233      1.60650        -0.533561     -1.014771      0.220015
      3.70619      6.43548      0.27045         0.701268      1.235744      0.342994
      5.26192      4.49897      1.79184        -0.513534      0.599641     -1.243653
      0.02524      3.08673      3.56353         0.921575     -1.544412     -0.299658
      2.07886      1.43056      5.16161         1.660831     -0.111496     -1.911854
      3.10810      2.90396      3.13745         0.479653      1.812942      0.524036
      3.71733      3.55211      6.31198        -0.837631     -0.884599     -0.288417
      4.35701      5.46170      4.21307        -1.556487      0.781816     -0.451756
      1.22102      2.40839      0.87325        -1.564392      0.608926      2.700146
      2.02787      4.83048      4.86729         1.379254      0.358504     -1.039845
 -----------------------------------------------------------------------------------
    total drift:                               -0.001731     -0.004377     -0.001938


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.56611745 eV

  energy  without entropy=     -176.57091346  energy(sigma->0) =     -176.56771612
 
 d Force = 0.4420840E-01[ 0.354E-01, 0.531E-01]  d Energy = 0.4422829E-01-0.199E-04
 d Force =-0.1019762E+01[-0.110E+01,-0.940E+00]  d Ewald  =-0.1019862E+01 0.100E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9860

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.566117  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.014988 eV

  maximum distance moved by ions :      0.19E-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= 1.952 BETA=-0.958
     LOOP+:  cpu time    3.38: real time    3.40


----------------------------------------- Iteration   43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: 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  :  1600
 total energy-change (2. order) :-0.4040876E-01  (-0.9484393E-04)
 number of electron     112.0000077 magnetization 
 augmentation part       25.2509034 magnetization 

 Broyden mixing:
  rms(total) = 0.23171E-02    rms(broyden)= 0.23142E-02
  rms(prec ) = 0.25135E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.04514969
  -Hartree energ DENC   =     -1007.84376611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.97721269
  PAW double counting   =     15431.89853281   -14579.93217601
  entropy T*S    EENTRO =         0.00473788
  eigenvalues    EBANDS =      -260.04262394
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.60652728 eV

  energy without entropy =     -176.61126516  energy(sigma->0) =     -176.60810658


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




----------------------------------------- Iteration   43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2488359E-03  (-0.2798506E-03)
 number of electron     112.0000077 magnetization 
 augmentation part       25.2507523 magnetization 

 Broyden mixing:
  rms(total) = 0.17388E-02    rms(broyden)= 0.17370E-02
  rms(prec ) = 0.19246E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1569
  1.1569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.04514969
  -Hartree energ DENC   =     -1007.85494915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.97675324
  PAW double counting   =     15431.90716898   -14579.94052405
  entropy T*S    EENTRO =         0.00474224
  eigenvalues    EBANDS =      -260.03244167
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.60677612 eV

  energy without entropy =     -176.61151836  energy(sigma->0) =     -176.60835687


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




----------------------------------------- Iteration   43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.61

 eigenvalue-minimisations  :   783
 total energy-change (2. order) : 0.3278556E-06  (-0.7284379E-05)
 number of electron     112.0000077 magnetization 
 augmentation part       25.2507523 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.04514969
  -Hartree energ DENC   =     -1007.84615892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.97710986
  PAW double counting   =     15431.94596825   -14579.97965595
  entropy T*S    EENTRO =         0.00474172
  eigenvalues    EBANDS =      -260.04054180
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.60677579 eV

  energy without entropy =     -176.61151751  energy(sigma->0) =     -176.60835636


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




 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 -36.2179       2 -36.6687       3 -36.5432       4 -36.3006       5 -33.8344
       6 -33.9422       7 -33.8618       8 -34.1159       9 -34.8439      10 -34.9956
      11 -34.6012      12 -34.4575      13 -38.7731      14 -38.7344      15 -38.6231
      16 -38.8787
 
 
 
 E-fermi :   6.3150     XC(G=0): -12.6530     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7167      2.00000
      2     -24.5866      2.00000
      3     -24.5290      2.00000
      4     -24.4841      2.00000
      5     -24.4235      2.00000
      6     -24.3978      2.00000
      7     -24.3562      2.00000
      8     -24.2802      2.00000
      9     -24.2211      2.00000
     10     -24.1411      2.00000
     11     -24.0399      2.00000
     12     -23.8799      2.00000
     13      -1.3837      2.00000
     14       1.2329      2.00000
     15       1.4044      2.00000
     16       1.6813      2.00000
     17       1.7790      2.00000
     18       1.8105      2.00000
     19       1.9194      2.00000
     20       2.1667      2.00000
     21       2.2357      2.00000
     22       2.4022      2.00000
     23       2.4186      2.00000
     24       2.6250      2.00000
     25       2.6632      2.00000
     26       2.8282      2.00000
     27       2.9524      2.00000
     28       3.0276      2.00000
     29       3.1692      2.00000
     30       3.3595      2.00000
     31       3.4675      2.00000
     32       3.5347      2.00000
     33       3.6862      2.00000
     34       3.6925      2.00000
     35       3.8078      2.00000
     36       3.8370      2.00000
     37       3.9933      2.00000
     38       4.0589      2.00000
     39       4.2666      2.00000
     40       4.3134      2.00000
     41       4.3623      2.00000
     42       4.5415      2.00000
     43       4.6918      2.00000
     44       4.7841      2.00000
     45       4.9594      2.00000
     46       5.0536      2.00000
     47       5.1687      2.00000
     48       5.2482      2.00000
     49       5.3055      2.00000
     50       5.3389      2.00000
     51       5.5782      2.00000
     52       5.7561      2.00000
     53       5.8752      2.00000
     54       6.0047      2.00000
     55       6.1599      2.00657
     56       6.2580      1.99343
     57       6.8748     -0.00000
     58       7.0396     -0.00000
     59       7.1919     -0.00000
     60       7.3981     -0.00000
     61       7.4414     -0.00000
     62       7.6237     -0.00000
     63       7.7107     -0.00000
     64       7.7670     -0.00000
     65       7.9126     -0.00000
     66       7.9676     -0.00000
     67       8.0962     -0.00000
     68       8.1906     -0.00000
     69       8.2635      0.00000
     70       8.4633      0.00000
     71       8.4764      0.00000
     72       8.7222      0.00000
     73       8.8229      0.00000
     74       9.0787      0.00000
     75       9.1505      0.00000
     76       9.2426      0.00000
     77       9.4026      0.00000
     78       9.4712      0.00000
     79       9.6551      0.00000
     80       9.6754      0.00000
     81       9.7362      0.00000
     82       9.7993      0.00000
     83       9.9487      0.00000
     84      10.0286      0.00000
     85      10.1077      0.00000
     86      10.3116      0.00000
     87      10.4131      0.00000
     88      10.5080      0.00000
     89      10.5522      0.00000
     90      10.6679      0.00000
     91      10.7967      0.00000
     92      10.9474      0.00000
     93      10.9696      0.00000
     94      11.1715      0.00000
     95      11.2999      0.00000
     96      11.5128      0.00000
     97      11.5565      0.00000
     98      11.6742      0.00000
     99      11.8380      0.00000
    100      12.0757      0.00000
    101      12.2399      0.00000
    102      12.3557      0.00000
    103      12.5709      0.00000
    104      12.6970      0.00000
    105      13.2168      0.00000
    106      14.6924      0.00000
    107      15.2444      0.00000
    108      15.8665      0.00000
    109      16.1925      0.00000
    110      16.3375      0.00000
    111      16.5306      0.00000
    112      16.9304      0.00000
    113      17.3748      0.00000
    114      17.4431      0.00000
    115      17.7697      0.00000
    116      17.9285      0.00000
    117      18.1062      0.00000
    118      18.2901      0.00000
    119      18.9259      0.00000
    120      19.0253      0.00000
    121      19.2476      0.00000
    122      19.3468      0.00000
    123      19.5958      0.00000
    124      20.0017      0.00000
    125      20.1437      0.00000
    126      20.1713      0.00000
    127      20.4142      0.00000
    128      20.4707      0.00000
    129      20.5346      0.00000
    130      20.6307      0.00000
    131      20.6857      0.00000
    132      20.8017      0.00000
    133      21.2392      0.00000
    134      21.5259      0.00000
    135      21.6260      0.00000
    136      21.8345      0.00000
    137      22.1560      0.00000
    138      22.2792      0.00000
    139      22.3464      0.00000
    140      22.5508      0.00000
    141      22.8634      0.00000
    142      22.9190      0.00000
    143      22.9491      0.00000
    144      23.1162      0.00000
    145      23.3136      0.00000
    146      23.4891      0.00000
    147      23.8058      0.00000
    148      23.9865      0.00000
    149      24.1753      0.00000
    150      24.4261      0.00000
    151      24.8473      0.00000
    152      24.9701      0.00000
    153      25.0595      0.00000
    154      25.3519      0.00000
    155      25.4101      0.00000
    156      25.5818      0.00000
    157      25.6489      0.00000
    158      25.8431      0.00000
    159      25.9825      0.00000
    160      25.9960      0.00000
    161      26.4313      0.00000
    162      26.7610      0.00000
    163      26.9172      0.00000
    164      27.0508      0.00000
    165      27.2445      0.00000
    166      27.5210      0.00000
    167      27.6385      0.00000
    168      27.8291      0.00000
    169      28.1631      0.00000
    170      28.4009      0.00000
    171      28.5383      0.00000
    172      28.6594      0.00000
    173      29.0172      0.00000
    174      29.1678      0.00000
    175      29.2705      0.00000
    176      29.4315      0.00000
    177      29.5570      0.00000
    178      29.9712      0.00000
    179      30.1266      0.00000
    180      30.3068      0.00000
    181      30.5315      0.00000
    182      30.6804      0.00000
    183      30.9586      0.00000
    184      31.0533      0.00000
    185      31.3945      0.00000
    186      31.4256      0.00000
    187      31.7908      0.00000
    188      31.8683      0.00000
    189      31.9646      0.00000
    190      32.0160      0.00000
    191      32.3393      0.00000
    192      32.5262      0.00000
    193      32.6294      0.00000
    194      32.8122      0.00000
    195      32.9977      0.00000
    196      33.0753      0.00000
    197      33.1917      0.00000
    198      33.4623      0.00000
    199      33.5475      0.00000
    200      33.8512      0.00000
    201      33.9173      0.00000
    202      33.9699      0.00000
    203      34.2013      0.00000
    204      34.3337      0.00000
    205      34.4691      0.00000
    206      34.5773      0.00000
    207      34.6350      0.00000
    208      34.7348      0.00000
    209      34.7486      0.00000
    210      34.8924      0.00000
    211      35.0104      0.00000
    212      35.1386      0.00000
    213      35.3163      0.00000
    214      35.4570      0.00000
    215      35.6173      0.00000
    216      35.7764      0.00000
    217      36.0481      0.00000
    218      36.0847      0.00000
    219      36.2039      0.00000
    220      36.3594      0.00000
    221      36.5944      0.00000
    222      36.7334      0.00000
    223      36.9145      0.00000
    224      36.9586      0.00000
    225      36.9792      0.00000
    226      37.2808      0.00000
    227      37.4250      0.00000
    228      37.5686      0.00000
    229      37.6405      0.00000
    230      37.8772      0.00000
    231      37.9792      0.00000
    232      38.1536      0.00000
    233      38.4050      0.00000
    234      38.5343      0.00000
    235      38.6063      0.00000
    236      38.8196      0.00000
    237      38.9180      0.00000
    238      38.9851      0.00000
    239      39.0742      0.00000
    240      39.1135      0.00000
    241      39.4763      0.00000
    242      39.6151      0.00000
    243      39.8141      0.00000
    244      39.9074      0.00000
    245      39.9520      0.00000
    246      40.1742      0.00000
    247      40.3539      0.00000
    248      40.5320      0.00000
    249      40.6428      0.00000
    250      40.6878      0.00000
    251      40.9093      0.00000
    252      41.0555      0.00000
    253      41.0922      0.00000
    254      41.1884      0.00000
    255      41.2749      0.00000
    256      41.3648      0.00000
    257      41.4889      0.00000
    258      41.5737      0.00000
    259      41.6344      0.00000
    260      41.6803      0.00000
    261      41.6960      0.00000
    262      41.6998      0.00000
    263      41.7114      0.00000
    264      41.7346      0.00000
    265      41.7592      0.00000
    266      41.7936      0.00000
    267      41.8456      0.00000
    268      41.8506      0.00000
    269      41.8736      0.00000
    270      41.8856      0.00000
    271      41.9091      0.00000
    272      41.9588      0.00000
    273      41.9638      0.00000
    274      41.9947      0.00000
    275      42.0199      0.00000
    276      42.0427      0.00000
    277      42.0942      0.00000
    278      42.1051      0.00000
    279      42.1662      0.00000
    280      42.1748      0.00000
    281      42.2293      0.00000
    282      42.2747      0.00000
    283      42.2932      0.00000
    284      42.3094      0.00000
    285      42.4339      0.00000
    286      42.4595      0.00000
    287      42.5124      0.00000
    288      42.5745      0.00000
    289      42.5935      0.00000
    290      42.7079      0.00000
    291      42.8198      0.00000
    292      42.9591      0.00000
    293      43.0785      0.00000
    294      43.2730      0.00000
    295      43.3413      0.00000
    296      43.5469      0.00000
    297      43.6608      0.00000
    298      43.6824      0.00000
    299      43.8768      0.00000
    300      44.3049      0.00000
    301      44.3569      0.00000
    302      44.4653      0.00000
    303      44.6618      0.00000
    304      44.7164      0.00000
    305      44.9697      0.00000
    306      45.0428      0.00000
    307      45.2474      0.00000
    308      45.3615      0.00000
    309      45.6202      0.00000
    310      45.7605      0.00000
    311      45.9873      0.00000
    312      46.0574      0.00000
    313      46.2598      0.00000
    314      46.3362      0.00000
    315      46.5614      0.00000
    316      46.7329      0.00000
    317      46.8036      0.00000
    318      46.8778      0.00000
    319      47.0500      0.00000
    320      47.2363      0.00000
    321      47.3671      0.00000
    322      47.4383      0.00000
    323      47.4879      0.00000
    324      47.5988      0.00000
    325      47.6317      0.00000
    326      47.6510      0.00000
    327      47.6925      0.00000
    328      47.6980      0.00000
    329      47.7862      0.00000
    330      47.8114      0.00000
    331      47.8427      0.00000
    332      47.8979      0.00000
    333      47.9800      0.00000
    334      48.0437      0.00000
    335      48.0887      0.00000
    336      48.1805      0.00000
    337      48.3140      0.00000
    338      48.5008      0.00000
    339      48.5625      0.00000
    340      48.8616      0.00000
    341      49.0027      0.00000
    342      49.1597      0.00000
    343      49.2249      0.00000
    344      49.3194      0.00000
    345      49.6446      0.00000
    346      49.7464      0.00000
    347      49.9729      0.00000
    348      50.0977      0.00000
    349      50.2384      0.00000
    350      50.2906      0.00000
    351      50.5958      0.00000
    352      50.6798      0.00000
    353      50.7858      0.00000
    354      50.9647      0.00000
    355      51.1043      0.00000
    356      51.2925      0.00000
    357      51.5466      0.00000
    358      51.6676      0.00000
    359      51.7892      0.00000
    360      52.0615      0.00000
    361      52.1081      0.00000
    362      52.1942      0.00000
    363      52.2761      0.00000
    364      52.4509      0.00000
    365      52.6352      0.00000
    366      52.7632      0.00000
    367      52.8663      0.00000
    368      52.9818      0.00000
    369      53.1651      0.00000
    370      53.2753      0.00000
    371      53.3653      0.00000
    372      53.4774      0.00000
    373      53.6568      0.00000
    374      53.7755      0.00000
    375      53.9224      0.00000
    376      54.0831      0.00000
    377      54.1925      0.00000
    378      54.2311      0.00000
    379      54.4119      0.00000
    380      54.6037      0.00000
    381      54.7366      0.00000
    382      54.7899      0.00000
    383      55.1088      0.00000
    384      55.2550      0.00000
    385      55.2940      0.00000
    386      55.4130      0.00000
    387      55.5756      0.00000
    388      55.7115      0.00000
    389      55.7569      0.00000
    390      55.8797      0.00000
    391      56.0205      0.00000
    392      56.3435      0.00000
    393      56.4339      0.00000
    394      56.5540      0.00000
    395      56.8118      0.00000
    396      57.0016      0.00000
    397      57.1006      0.00000
    398      57.1364      0.00000
    399      57.3122      0.00000
    400      57.4161      0.00000
    401      57.5253      0.00000
    402      57.6538      0.00000
    403      57.6951      0.00000
    404      57.8920      0.00000
    405      57.9937      0.00000
    406      58.0504      0.00000
    407      58.3118      0.00000
    408      58.4620      0.00000
    409      58.5516      0.00000
    410      58.5970      0.00000
    411      58.6649      0.00000
    412      58.7804      0.00000
    413      58.9666      0.00000
    414      59.1915      0.00000
    415      59.2678      0.00000
    416      59.3768      0.00000
    417      59.4725      0.00000
    418      59.5944      0.00000
    419      59.8838      0.00000
    420      59.9594      0.00000
    421      60.0677      0.00000
    422      60.1694      0.00000
    423      60.3006      0.00000
    424      60.3858      0.00000
    425      60.5337      0.00000
    426      60.7518      0.00000
    427      60.9096      0.00000
    428      60.9663      0.00000
    429      60.9809      0.00000
    430      61.0287      0.00000
    431      61.1983      0.00000
    432      61.5676      0.00000
    433      61.6818      0.00000
    434      61.8576      0.00000
    435      62.0341      0.00000
    436      62.0643      0.00000
    437      62.2347      0.00000
    438      62.3252      0.00000
    439      62.5030      0.00000
    440      62.6673      0.00000
    441      62.7685      0.00000
    442      63.0632      0.00000
    443      63.2340      0.00000
    444      63.2883      0.00000
    445      63.4284      0.00000
    446      63.5301      0.00000
    447      63.7125      0.00000
    448      63.7780      0.00000
    449      63.9175      0.00000
    450      63.9565      0.00000
    451      64.0561      0.00000
    452      64.1816      0.00000
    453      64.3558      0.00000
    454      64.4524      0.00000
    455      64.5548      0.00000
    456      64.7466      0.00000
    457      64.7654      0.00000
    458      64.8846      0.00000
    459      65.0537      0.00000
    460      65.1614      0.00000
    461      65.2767      0.00000
    462      65.3999      0.00000
    463      65.5536      0.00000
    464      65.7157      0.00000
    465      65.7866      0.00000
    466      65.8942      0.00000
    467      66.0744      0.00000
    468      66.1551      0.00000
    469      66.3482      0.00000
    470      66.4809      0.00000
    471      66.5959      0.00000
    472      66.7056      0.00000
    473      66.9644      0.00000
    474      67.2497      0.00000
    475      67.4904      0.00000
    476      67.6566      0.00000
    477      67.7809      0.00000
    478      68.2036      0.00000
    479      68.2692      0.00000
    480      68.5185      0.00000
    481      68.8805      0.00000
    482      68.9451      0.00000
    483      69.2228      0.00000
    484      69.2988      0.00000
    485      69.5166      0.00000
    486      69.6740      0.00000
    487      69.8139      0.00000
    488      69.9994      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.139   0.009  -0.012  -0.024  -0.000  -7.365   0.009  -0.011
  0.009  -7.146  -0.009   0.002   0.016   0.009  -7.373  -0.009
 -0.012  -0.009  -7.157   0.004  -0.005  -0.011  -0.009  -7.384
 -0.024   0.002   0.004  -7.139   0.004  -0.023   0.002   0.004
 -0.000   0.016  -0.005   0.004  -7.141  -0.000   0.016  -0.005
 -7.365   0.009  -0.011  -0.023  -0.000  -7.582   0.009  -0.011
  0.009  -7.373  -0.009   0.002   0.016   0.009  -7.589  -0.009
 -0.011  -0.009  -7.384   0.004  -0.005  -0.011  -0.009  -7.600
 -0.023   0.002   0.004  -7.366   0.004  -0.023   0.002   0.004
 -0.000   0.016  -0.005   0.004  -7.368  -0.000   0.016  -0.005
 -0.006   0.015   0.002  -0.007  -0.001  -0.006   0.015   0.002
 -0.014   0.029   0.003  -0.014  -0.002  -0.014   0.029   0.003
  0.053  -0.023  -0.039   0.002  -0.051   0.053  -0.023  -0.039
  0.002   0.039  -0.035   0.048  -0.011   0.002   0.039  -0.035
  0.055   0.002  -0.039  -0.046   0.062   0.055   0.002  -0.039
  0.069  -0.032  -0.049   0.002  -0.066   0.070  -0.032  -0.050
  0.002   0.051  -0.048   0.064  -0.014   0.002   0.051  -0.048
  0.070   0.002  -0.050  -0.060   0.080   0.071   0.002  -0.050
 total augmentation occupancy for first ion, spin component:           1
  2.644  -0.130  -0.240   0.403  -0.226  -3.829   0.154   0.312  -0.430   0.222  -0.211   0.015  -0.062  -0.000  -0.056  -0.008
 -0.130   2.487  -0.079   0.308  -0.288   0.156  -3.595   0.079  -0.288   0.298   0.004  -0.013   0.027  -0.143  -0.011   0.006
 -0.240  -0.079   2.644  -0.232   0.041   0.312   0.079  -3.815   0.250   0.001   0.015  -0.005  -0.019   0.047  -0.040   0.015
  0.403   0.308  -0.232   2.642  -0.057  -0.441  -0.305   0.246  -3.888   0.078   0.132   0.015   0.011  -0.117   0.010  -0.002
 -0.226  -0.288   0.041  -0.057   2.760   0.232   0.303  -0.003   0.076  -3.860  -0.124  -0.005   0.044   0.010   0.054   0.002
 -3.829   0.156   0.312  -0.441   0.232   5.899  -0.134  -0.500   0.347  -0.214   0.321  -0.017   0.071   0.023   0.057   0.022
  0.154  -3.595   0.079  -0.305   0.303  -0.134   5.725  -0.018   0.260  -0.420   0.059   0.037  -0.034   0.133   0.022  -0.007
  0.312   0.079  -3.815   0.246  -0.003  -0.500  -0.018   5.832  -0.267  -0.090   0.046   0.007   0.010  -0.056   0.021  -0.025
 -0.430  -0.288   0.250  -3.888   0.076   0.347   0.260  -0.267   6.115  -0.210  -0.107  -0.027   0.012   0.076  -0.051  -0.000
  0.222   0.298   0.001   0.078  -3.860  -0.214  -0.420  -0.090  -0.210   5.961   0.120   0.002  -0.074   0.026  -0.008  -0.012
 -0.211   0.004   0.015   0.132  -0.124   0.321   0.059   0.046  -0.107   0.120   2.155  -0.094  -0.036  -0.034  -0.035   0.012
  0.015  -0.013  -0.005   0.015  -0.005  -0.017   0.037   0.007  -0.027   0.002  -0.094   0.007  -0.005   0.000   0.001   0.000
 -0.062   0.027  -0.019   0.011   0.044   0.071  -0.034   0.010   0.012  -0.074  -0.036  -0.005   0.292  -0.034  -0.015  -0.032
 -0.000  -0.143   0.047  -0.117   0.010   0.023   0.133  -0.056   0.076   0.026  -0.034   0.000  -0.034   0.291   0.029   0.004
 -0.056  -0.011  -0.040   0.010   0.054   0.057   0.022   0.021  -0.051  -0.008  -0.035   0.001  -0.015   0.029   0.314   0.001
 -0.008   0.006   0.015  -0.002   0.002   0.022  -0.007  -0.025  -0.000  -0.012   0.012   0.000  -0.032   0.004   0.001   0.004
 -0.000   0.012   0.004  -0.002   0.002  -0.002  -0.004  -0.010   0.018  -0.014  -0.004   0.000   0.005  -0.032  -0.004  -0.000
 -0.013   0.001   0.020   0.021  -0.031   0.031  -0.002  -0.031  -0.036   0.049   0.016  -0.000   0.001  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.378E+02 0.112E+03 0.215E+02   -.410E+02 -.115E+03 -.197E+02   0.256E+01 0.143E+01 -.235E+00   -.913E-03 -.496E-02 0.544E-03
   0.242E+02 -.954E+02 0.493E+02   -.235E+02 0.956E+02 -.493E+02   -.385E+00 -.122E+00 0.265E-02   -.131E-02 0.356E-02 0.114E-03
   0.300E+02 -.104E+03 -.841E+01   -.303E+02 0.103E+03 0.766E+01   0.520E+00 0.981E+00 -.128E+00   -.320E-02 0.404E-02 -.656E-03
   -.486E+02 -.885E+02 -.541E+02   0.491E+02 0.890E+02 0.547E+02   -.196E+01 -.250E+00 -.141E+01   0.263E-02 0.223E-02 0.768E-03
   0.352E+02 -.714E+02 0.666E+01   -.353E+02 0.717E+02 -.393E+01   0.391E+00 -.124E+00 -.193E+01   -.139E-02 0.528E-02 -.247E-02
   0.212E+02 -.417E+02 -.231E+02   -.196E+02 0.395E+02 0.253E+02   -.572E+00 0.919E+00 -.125E+01   0.257E-02 0.399E-02 0.673E-02
   -.187E+02 0.158E+03 -.789E+02   0.174E+02 -.160E+03 0.784E+02   0.798E+00 0.219E+00 0.701E+00   0.487E-02 -.440E-02 -.428E-02
   -.329E+02 -.694E+02 0.260E+02   0.343E+02 0.685E+02 -.267E+02   -.688E+00 0.205E+01 0.925E+00   -.173E-02 0.298E-02 -.398E-02
   0.176E+02 0.762E+02 -.256E+02   -.180E+02 -.762E+02 0.256E+02   -.243E+00 0.705E+00 -.113E+01   -.146E-02 -.274E-02 -.182E-02
   0.690E+01 0.146E+02 0.132E+01   -.638E+01 -.151E+02 -.218E+01   0.375E+00 -.105E+01 0.592E+00   -.592E-03 -.731E-03 0.279E-02
   -.245E+02 -.760E+02 0.461E+02   0.254E+02 0.759E+02 -.465E+02   0.882E+00 -.368E-01 -.171E+01   0.180E-02 0.241E-02 0.523E-03
   -.285E+02 0.101E+02 -.337E+02   0.275E+02 -.924E+01 0.332E+02   0.155E+01 0.701E+00 0.936E+00   0.471E-03 -.623E-03 0.145E-02
   -.279E+02 0.741E+02 0.203E+02   0.274E+02 -.732E+02 -.212E+02   -.266E+00 -.180E+01 0.459E+00   0.161E-02 -.284E-02 -.194E-02
   0.252E+02 0.485E+02 0.306E+02   -.253E+02 -.483E+02 -.307E+02   -.130E+01 0.786E+00 -.480E+00   -.231E-02 -.142E-02 0.281E-02
   0.984E+01 -.260E+02 -.141E+02   -.970E+01 0.270E+02 0.152E+02   -.177E+01 -.426E+00 0.164E+01   0.428E-03 0.111E-02 -.288E-02
   -.261E+02 0.742E+02 0.390E+02   0.280E+02 -.737E+02 -.400E+02   -.452E+00 -.179E+00 0.152E+00   0.116E-02 -.299E-02 0.196E-02
 -----------------------------------------------------------------------------------------------
   0.557E+00 -.383E+01 0.286E+01   0.711E-14 -.568E-13 -.568E-13   -.559E+00 0.382E+01 -.286E+01   0.264E-02 0.489E-02 -.334E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.33287      4.40075      5.70123        -0.695838     -1.416624      1.472475
      5.23740      1.72976      5.58455         0.310716      0.030518     -0.022536
      4.93235      1.32867      2.39365         0.275926      0.509289     -0.874312
      2.51065      0.45915      2.69949        -1.452315      0.203162     -0.818492
      0.35162      0.11498      0.30147         0.229218      0.211575      0.794844
      0.15131      6.41172      3.50420         1.053643     -1.215979      0.980138
      1.96800      4.73170      1.60626        -0.511321     -0.997772      0.206397
      3.70330      6.43697      0.27244         0.757850      1.205051      0.283436
      5.26708      4.49724      1.78374        -0.582483      0.649598     -1.078636
      0.02982      3.08478      3.55882         0.892962     -1.536408     -0.271362
      2.07400      1.43215      5.17042         1.701793     -0.113522     -2.068584
      3.10428      2.90894      3.13856         0.498481      1.581348      0.521893
      3.71686      3.55176      6.31766        -0.817638     -0.908353     -0.398660
      4.35505      5.45443      4.21594        -1.410161      0.922655     -0.568993
      1.22121      2.41299      0.87493        -1.621609      0.567130      2.737494
      2.03044      4.83323      4.86081         1.371860      0.303820     -0.895799
 -----------------------------------------------------------------------------------
    total drift:                                0.001084     -0.004512     -0.000696


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.60677579 eV

  energy  without entropy=     -176.61151751  energy(sigma->0) =     -176.60835636
 
 d Force = 0.4063681E-01[ 0.316E-01, 0.496E-01]  d Energy = 0.4065834E-01-0.215E-04
 d Force =-0.9804792E+00[-0.106E+01,-0.897E+00]  d Ewald  =-0.9805896E+00 0.110E-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  =      -176.606776  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.055646 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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.961
     LOOP+:  cpu time    3.41: real time    3.43


----------------------------------------- Iteration   44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.36: 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  :  1680
 total energy-change (2. order) :-0.3566823E-01  (-0.1007434E-03)
 number of electron     112.0000081 magnetization 
 augmentation part       25.2493699 magnetization 

 Broyden mixing:
  rms(total) = 0.20340E-02    rms(broyden)= 0.20306E-02
  rms(prec ) = 0.22200E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6469.10333719
  -Hartree energ DENC   =     -1008.97180559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.96566949
  PAW double counting   =     15435.95601971   -14583.97312406
  entropy T*S    EENTRO =         0.00475757
  eigenvalues    EBANDS =      -259.92041576
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.64244435 eV

  energy without entropy =     -176.64720192  energy(sigma->0) =     -176.64403021


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




----------------------------------------- Iteration   44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2351547E-03  (-0.2677397E-03)
 number of electron     112.0000081 magnetization 
 augmentation part       25.2491721 magnetization 

 Broyden mixing:
  rms(total) = 0.14270E-02    rms(broyden)= 0.14248E-02
  rms(prec ) = 0.18208E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9643
  0.9643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6469.10333719
  -Hartree energ DENC   =     -1008.96875500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.96590659
  PAW double counting   =     15436.34921008   -14584.36631209
  entropy T*S    EENTRO =         0.00476337
  eigenvalues    EBANDS =      -259.92347255
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.64267950 eV

  energy without entropy =     -176.64744287  energy(sigma->0) =     -176.64426729


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




----------------------------------------- Iteration   44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.61

 eigenvalue-minimisations  :   778
 total energy-change (2. order) : 0.2046093E-05  (-0.6839973E-05)
 number of electron     112.0000081 magnetization 
 augmentation part       25.2491721 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6469.10333719
  -Hartree energ DENC   =     -1008.97304114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.96572359
  PAW double counting   =     15436.54498251   -14584.56186821
  entropy T*S    EENTRO =         0.00475962
  eigenvalues    EBANDS =      -259.91957991
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.64267746 eV

  energy without entropy =     -176.64743708  energy(sigma->0) =     -176.64426400


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




 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 -36.2227       2 -36.6773       3 -36.5472       4 -36.2993       5 -33.8329
       6 -33.9487       7 -33.8467       8 -34.1129       9 -34.8471      10 -34.9950
      11 -34.6038      12 -34.4585      13 -38.7722      14 -38.7394      15 -38.6174
      16 -38.8694
 
 
 
 E-fermi :   6.3080     XC(G=0): -12.6533     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7127      2.00000
      2     -24.5860      2.00000
      3     -24.5301      2.00000
      4     -24.4797      2.00000
      5     -24.4211      2.00000
      6     -24.3938      2.00000
      7     -24.3569      2.00000
      8     -24.2781      2.00000
      9     -24.2225      2.00000
     10     -24.1396      2.00000
     11     -24.0342      2.00000
     12     -23.8747      2.00000
     13      -1.3844      2.00000
     14       1.2323      2.00000
     15       1.4090      2.00000
     16       1.6756      2.00000
     17       1.7827      2.00000
     18       1.8100      2.00000
     19       1.9235      2.00000
     20       2.1653      2.00000
     21       2.2344      2.00000
     22       2.4015      2.00000
     23       2.4213      2.00000
     24       2.6244      2.00000
     25       2.6657      2.00000
     26       2.8234      2.00000
     27       2.9476      2.00000
     28       3.0314      2.00000
     29       3.1693      2.00000
     30       3.3569      2.00000
     31       3.4757      2.00000
     32       3.5419      2.00000
     33       3.6884      2.00000
     34       3.6961      2.00000
     35       3.8213      2.00000
     36       3.8444      2.00000
     37       4.0028      2.00000
     38       4.0548      2.00000
     39       4.2684      2.00000
     40       4.3133      2.00000
     41       4.3676      2.00000
     42       4.5443      2.00000
     43       4.6834      2.00000
     44       4.7779      2.00000
     45       4.9631      2.00000
     46       5.0592      2.00000
     47       5.1670      2.00000
     48       5.2490      2.00000
     49       5.3031      2.00000
     50       5.3322      2.00000
     51       5.5738      2.00000
     52       5.7588      2.00000
     53       5.8837      2.00000
     54       6.0053      2.00000
     55       6.1534      2.00675
     56       6.2510      1.99325
     57       6.8785     -0.00000
     58       7.0430     -0.00000
     59       7.1985     -0.00000
     60       7.3951     -0.00000
     61       7.4281     -0.00000
     62       7.6202     -0.00000
     63       7.7071     -0.00000
     64       7.7590     -0.00000
     65       7.9158     -0.00000
     66       7.9543     -0.00000
     67       8.0935     -0.00000
     68       8.1802     -0.00000
     69       8.2707      0.00000
     70       8.4581      0.00000
     71       8.4828      0.00000
     72       8.7360      0.00000
     73       8.8125      0.00000
     74       9.0727      0.00000
     75       9.1487      0.00000
     76       9.2467      0.00000
     77       9.4151      0.00000
     78       9.4629      0.00000
     79       9.6509      0.00000
     80       9.6811      0.00000
     81       9.7349      0.00000
     82       9.7963      0.00000
     83       9.9701      0.00000
     84      10.0276      0.00000
     85      10.1141      0.00000
     86      10.3186      0.00000
     87      10.4183      0.00000
     88      10.5120      0.00000
     89      10.5519      0.00000
     90      10.6626      0.00000
     91      10.7866      0.00000
     92      10.9432      0.00000
     93      10.9629      0.00000
     94      11.1587      0.00000
     95      11.3093      0.00000
     96      11.5039      0.00000
     97      11.5541      0.00000
     98      11.6816      0.00000
     99      11.8328      0.00000
    100      12.0720      0.00000
    101      12.2396      0.00000
    102      12.3551      0.00000
    103      12.5711      0.00000
    104      12.6915      0.00000
    105      13.2113      0.00000
    106      14.6935      0.00000
    107      15.2534      0.00000
    108      15.8791      0.00000
    109      16.1994      0.00000
    110      16.3335      0.00000
    111      16.5294      0.00000
    112      16.9367      0.00000
    113      17.3675      0.00000
    114      17.4513      0.00000
    115      17.7792      0.00000
    116      17.9453      0.00000
    117      18.1100      0.00000
    118      18.2828      0.00000
    119      18.9127      0.00000
    120      19.0370      0.00000
    121      19.2377      0.00000
    122      19.3327      0.00000
    123      19.5804      0.00000
    124      20.0024      0.00000
    125      20.1410      0.00000
    126      20.1694      0.00000
    127      20.4246      0.00000
    128      20.4712      0.00000
    129      20.5323      0.00000
    130      20.6279      0.00000
    131      20.6772      0.00000
    132      20.8093      0.00000
    133      21.2366      0.00000
    134      21.5261      0.00000
    135      21.6176      0.00000
    136      21.8354      0.00000
    137      22.1518      0.00000
    138      22.2837      0.00000
    139      22.3335      0.00000
    140      22.5568      0.00000
    141      22.8664      0.00000
    142      22.9154      0.00000
    143      22.9610      0.00000
    144      23.1160      0.00000
    145      23.3164      0.00000
    146      23.4914      0.00000
    147      23.8284      0.00000
    148      23.9787      0.00000
    149      24.1722      0.00000
    150      24.4325      0.00000
    151      24.8356      0.00000
    152      24.9781      0.00000
    153      25.0724      0.00000
    154      25.3536      0.00000
    155      25.3968      0.00000
    156      25.6010      0.00000
    157      25.6548      0.00000
    158      25.8371      0.00000
    159      25.9631      0.00000
    160      25.9914      0.00000
    161      26.4152      0.00000
    162      26.7633      0.00000
    163      26.9208      0.00000
    164      27.0310      0.00000
    165      27.2654      0.00000
    166      27.5143      0.00000
    167      27.6502      0.00000
    168      27.7985      0.00000
    169      28.1563      0.00000
    170      28.4177      0.00000
    171      28.5227      0.00000
    172      28.6646      0.00000
    173      29.0085      0.00000
    174      29.1780      0.00000
    175      29.2667      0.00000
    176      29.4346      0.00000
    177      29.5639      0.00000
    178      29.9702      0.00000
    179      30.1271      0.00000
    180      30.2851      0.00000
    181      30.5219      0.00000
    182      30.6602      0.00000
    183      30.9522      0.00000
    184      31.0644      0.00000
    185      31.3816      0.00000
    186      31.4334      0.00000
    187      31.7882      0.00000
    188      31.8636      0.00000
    189      31.9726      0.00000
    190      32.0098      0.00000
    191      32.3390      0.00000
    192      32.5274      0.00000
    193      32.6250      0.00000
    194      32.8186      0.00000
    195      32.9810      0.00000
    196      33.0878      0.00000
    197      33.1943      0.00000
    198      33.4709      0.00000
    199      33.5569      0.00000
    200      33.8528      0.00000
    201      33.9185      0.00000
    202      33.9733      0.00000
    203      34.2005      0.00000
    204      34.3293      0.00000
    205      34.4613      0.00000
    206      34.5718      0.00000
    207      34.6333      0.00000
    208      34.7238      0.00000
    209      34.7377      0.00000
    210      34.9070      0.00000
    211      35.0080      0.00000
    212      35.1290      0.00000
    213      35.3339      0.00000
    214      35.4460      0.00000
    215      35.6259      0.00000
    216      35.7564      0.00000
    217      36.0346      0.00000
    218      36.0772      0.00000
    219      36.2085      0.00000
    220      36.3529      0.00000
    221      36.6129      0.00000
    222      36.7400      0.00000
    223      36.9053      0.00000
    224      36.9595      0.00000
    225      36.9813      0.00000
    226      37.2521      0.00000
    227      37.4169      0.00000
    228      37.5586      0.00000
    229      37.6519      0.00000
    230      37.8846      0.00000
    231      37.9976      0.00000
    232      38.1583      0.00000
    233      38.4003      0.00000
    234      38.5258      0.00000
    235      38.6085      0.00000
    236      38.8214      0.00000
    237      38.9202      0.00000
    238      38.9854      0.00000
    239      39.0829      0.00000
    240      39.1231      0.00000
    241      39.4727      0.00000
    242      39.6116      0.00000
    243      39.7911      0.00000
    244      39.9103      0.00000
    245      39.9483      0.00000
    246      40.1912      0.00000
    247      40.3396      0.00000
    248      40.5216      0.00000
    249      40.6320      0.00000
    250      40.7158      0.00000
    251      40.9118      0.00000
    252      41.0623      0.00000
    253      41.0871      0.00000
    254      41.2034      0.00000
    255      41.2875      0.00000
    256      41.3628      0.00000
    257      41.4924      0.00000
    258      41.5803      0.00000
    259      41.6279      0.00000
    260      41.6807      0.00000
    261      41.6937      0.00000
    262      41.7047      0.00000
    263      41.7111      0.00000
    264      41.7379      0.00000
    265      41.7552      0.00000
    266      41.7975      0.00000
    267      41.8466      0.00000
    268      41.8511      0.00000
    269      41.8743      0.00000
    270      41.8863      0.00000
    271      41.9130      0.00000
    272      41.9557      0.00000
    273      41.9661      0.00000
    274      41.9938      0.00000
    275      42.0216      0.00000
    276      42.0432      0.00000
    277      42.0916      0.00000
    278      42.1073      0.00000
    279      42.1647      0.00000
    280      42.1770      0.00000
    281      42.2319      0.00000
    282      42.2811      0.00000
    283      42.2944      0.00000
    284      42.3064      0.00000
    285      42.4377      0.00000
    286      42.4621      0.00000
    287      42.5123      0.00000
    288      42.5764      0.00000
    289      42.5954      0.00000
    290      42.7007      0.00000
    291      42.8378      0.00000
    292      42.9590      0.00000
    293      43.0707      0.00000
    294      43.2602      0.00000
    295      43.3583      0.00000
    296      43.5415      0.00000
    297      43.6656      0.00000
    298      43.6783      0.00000
    299      43.8853      0.00000
    300      44.3063      0.00000
    301      44.3592      0.00000
    302      44.4503      0.00000
    303      44.6660      0.00000
    304      44.7112      0.00000
    305      44.9898      0.00000
    306      45.0689      0.00000
    307      45.2463      0.00000
    308      45.3530      0.00000
    309      45.6155      0.00000
    310      45.7685      0.00000
    311      45.9860      0.00000
    312      46.0436      0.00000
    313      46.2509      0.00000
    314      46.3368      0.00000
    315      46.5687      0.00000
    316      46.7367      0.00000
    317      46.8036      0.00000
    318      46.8869      0.00000
    319      47.0575      0.00000
    320      47.2364      0.00000
    321      47.3683      0.00000
    322      47.4382      0.00000
    323      47.4783      0.00000
    324      47.5892      0.00000
    325      47.6313      0.00000
    326      47.6425      0.00000
    327      47.6929      0.00000
    328      47.7002      0.00000
    329      47.7700      0.00000
    330      47.8152      0.00000
    331      47.8437      0.00000
    332      47.8934      0.00000
    333      47.9755      0.00000
    334      48.0479      0.00000
    335      48.0846      0.00000
    336      48.1877      0.00000
    337      48.3091      0.00000
    338      48.5030      0.00000
    339      48.5538      0.00000
    340      48.8495      0.00000
    341      49.0099      0.00000
    342      49.1578      0.00000
    343      49.2410      0.00000
    344      49.3104      0.00000
    345      49.6501      0.00000
    346      49.7556      0.00000
    347      49.9705      0.00000
    348      50.0795      0.00000
    349      50.2544      0.00000
    350      50.2815      0.00000
    351      50.5823      0.00000
    352      50.6789      0.00000
    353      50.7798      0.00000
    354      50.9446      0.00000
    355      51.0923      0.00000
    356      51.2955      0.00000
    357      51.5527      0.00000
    358      51.6544      0.00000
    359      51.7916      0.00000
    360      52.0539      0.00000
    361      52.1144      0.00000
    362      52.1889      0.00000
    363      52.2876      0.00000
    364      52.4473      0.00000
    365      52.6162      0.00000
    366      52.7853      0.00000
    367      52.8631      0.00000
    368      52.9856      0.00000
    369      53.1581      0.00000
    370      53.2701      0.00000
    371      53.3543      0.00000
    372      53.4743      0.00000
    373      53.6647      0.00000
    374      53.7895      0.00000
    375      53.9106      0.00000
    376      54.0974      0.00000
    377      54.1988      0.00000
    378      54.2267      0.00000
    379      54.4081      0.00000
    380      54.6105      0.00000
    381      54.7363      0.00000
    382      54.7957      0.00000
    383      55.0972      0.00000
    384      55.2556      0.00000
    385      55.3048      0.00000
    386      55.4033      0.00000
    387      55.5813      0.00000
    388      55.7188      0.00000
    389      55.7713      0.00000
    390      55.8737      0.00000
    391      56.0185      0.00000
    392      56.3649      0.00000
    393      56.4280      0.00000
    394      56.5398      0.00000
    395      56.8110      0.00000
    396      57.0001      0.00000
    397      57.1069      0.00000
    398      57.1254      0.00000
    399      57.3240      0.00000
    400      57.4082      0.00000
    401      57.5356      0.00000
    402      57.6578      0.00000
    403      57.7061      0.00000
    404      57.8934      0.00000
    405      57.9819      0.00000
    406      58.0291      0.00000
    407      58.2880      0.00000
    408      58.4652      0.00000
    409      58.5631      0.00000
    410      58.5983      0.00000
    411      58.6537      0.00000
    412      58.7643      0.00000
    413      58.9709      0.00000
    414      59.1874      0.00000
    415      59.2654      0.00000
    416      59.3588      0.00000
    417      59.4629      0.00000
    418      59.6122      0.00000
    419      59.8896      0.00000
    420      59.9715      0.00000
    421      60.0811      0.00000
    422      60.1743      0.00000
    423      60.2968      0.00000
    424      60.4046      0.00000
    425      60.5511      0.00000
    426      60.7628      0.00000
    427      60.9063      0.00000
    428      60.9427      0.00000
    429      60.9791      0.00000
    430      61.0208      0.00000
    431      61.1861      0.00000
    432      61.5468      0.00000
    433      61.6793      0.00000
    434      61.8600      0.00000
    435      62.0373      0.00000
    436      62.0735      0.00000
    437      62.2347      0.00000
    438      62.3338      0.00000
    439      62.4967      0.00000
    440      62.6671      0.00000
    441      62.7956      0.00000
    442      63.0752      0.00000
    443      63.2240      0.00000
    444      63.3017      0.00000
    445      63.4205      0.00000
    446      63.5230      0.00000
    447      63.7093      0.00000
    448      63.7942      0.00000
    449      63.9277      0.00000
    450      63.9558      0.00000
    451      64.0539      0.00000
    452      64.1826      0.00000
    453      64.3573      0.00000
    454      64.4687      0.00000
    455      64.5485      0.00000
    456      64.7606      0.00000
    457      64.7641      0.00000
    458      64.8845      0.00000
    459      65.0627      0.00000
    460      65.1594      0.00000
    461      65.2757      0.00000
    462      65.3936      0.00000
    463      65.5477      0.00000
    464      65.7102      0.00000
    465      65.7770      0.00000
    466      65.9002      0.00000
    467      66.0698      0.00000
    468      66.1530      0.00000
    469      66.3387      0.00000
    470      66.4879      0.00000
    471      66.5969      0.00000
    472      66.7220      0.00000
    473      66.9709      0.00000
    474      67.2323      0.00000
    475      67.4963      0.00000
    476      67.6418      0.00000
    477      67.7809      0.00000
    478      68.1797      0.00000
    479      68.2755      0.00000
    480      68.5249      0.00000
    481      68.8825      0.00000
    482      68.9209      0.00000
    483      69.2007      0.00000
    484      69.2901      0.00000
    485      69.5193      0.00000
    486      69.6429      0.00000
    487      69.8668      0.00000
    488      70.0893      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.140   0.009  -0.012  -0.024   0.000  -7.366   0.009  -0.012
  0.009  -7.147  -0.009   0.002   0.017   0.009  -7.374  -0.009
 -0.012  -0.009  -7.158   0.004  -0.005  -0.012  -0.009  -7.385
 -0.024   0.002   0.004  -7.140   0.004  -0.024   0.002   0.004
  0.000   0.017  -0.005   0.004  -7.142   0.000   0.017  -0.005
 -7.366   0.009  -0.012  -0.024   0.000  -7.583   0.009  -0.011
  0.009  -7.374  -0.009   0.002   0.017   0.009  -7.590  -0.009
 -0.012  -0.009  -7.385   0.004  -0.005  -0.011  -0.009  -7.601
 -0.024   0.002   0.004  -7.367   0.004  -0.024   0.002   0.004
  0.000   0.017  -0.005   0.004  -7.368   0.000   0.016  -0.005
 -0.006   0.015   0.002  -0.007  -0.001  -0.006   0.015   0.002
 -0.014   0.029   0.003  -0.014  -0.002  -0.014   0.030   0.003
  0.052  -0.023  -0.038   0.002  -0.051   0.052  -0.023  -0.039
  0.002   0.039  -0.035   0.047  -0.011   0.002   0.039  -0.035
  0.054   0.002  -0.038  -0.046   0.061   0.055   0.002  -0.039
  0.068  -0.032  -0.049   0.002  -0.065   0.069  -0.032  -0.049
  0.002   0.051  -0.048   0.062  -0.014   0.002   0.051  -0.048
  0.070   0.002  -0.049  -0.060   0.079   0.071   0.002  -0.049
 total augmentation occupancy for first ion, spin component:           1
  2.623  -0.135  -0.230   0.394  -0.222  -3.803   0.160   0.300  -0.419   0.218  -0.208   0.015  -0.062  -0.001  -0.054  -0.008
 -0.135   2.481  -0.075   0.306  -0.283   0.162  -3.592   0.075  -0.288   0.291   0.009  -0.014   0.027  -0.141  -0.009   0.006
 -0.230  -0.075   2.642  -0.227   0.040   0.300   0.075  -3.812   0.242   0.004   0.008  -0.005  -0.018   0.046  -0.042   0.014
  0.394   0.306  -0.227   2.633  -0.060  -0.431  -0.304   0.239  -3.876   0.081   0.135   0.015   0.013  -0.118   0.011  -0.002
 -0.222  -0.283   0.040  -0.060   2.744   0.228   0.296   0.000   0.079  -3.839  -0.126  -0.005   0.043   0.011   0.054   0.002
 -3.803   0.162   0.300  -0.431   0.228   5.867  -0.139  -0.486   0.335  -0.210   0.318  -0.017   0.070   0.022   0.057   0.021
  0.160  -3.592   0.075  -0.304   0.296  -0.139   5.725  -0.015   0.259  -0.411   0.051   0.038  -0.034   0.132   0.021  -0.008
  0.300   0.075  -3.812   0.239   0.000  -0.486  -0.015   5.829  -0.259  -0.094   0.053   0.007   0.010  -0.053   0.022  -0.025
 -0.419  -0.288   0.242  -3.876   0.079   0.335   0.259  -0.259   6.101  -0.212  -0.108  -0.027   0.011   0.076  -0.051  -0.000
  0.218   0.291   0.004   0.081  -3.839  -0.210  -0.411  -0.094  -0.212   5.936   0.121   0.002  -0.073   0.024  -0.008  -0.012
 -0.208   0.009   0.008   0.135  -0.126   0.318   0.051   0.053  -0.108   0.121   2.156  -0.094  -0.034  -0.033  -0.035   0.012
  0.015  -0.014  -0.005   0.015  -0.005  -0.017   0.038   0.007  -0.027   0.002  -0.094   0.007  -0.005   0.000   0.001   0.000
 -0.062   0.027  -0.018   0.013   0.043   0.070  -0.034   0.010   0.011  -0.073  -0.034  -0.005   0.291  -0.035  -0.015  -0.032
 -0.001  -0.141   0.046  -0.118   0.011   0.022   0.132  -0.053   0.076   0.024  -0.033   0.000  -0.035   0.292   0.029   0.004
 -0.054  -0.009  -0.042   0.011   0.054   0.057   0.021   0.022  -0.051  -0.008  -0.035   0.001  -0.015   0.029   0.314   0.001
 -0.008   0.006   0.014  -0.002   0.002   0.021  -0.008  -0.025  -0.000  -0.012   0.012   0.000  -0.032   0.004   0.001   0.004
 -0.000   0.011   0.004  -0.001   0.002  -0.001  -0.004  -0.010   0.017  -0.013  -0.004   0.000   0.005  -0.033  -0.004  -0.000
 -0.013   0.001   0.020   0.021  -0.030   0.031  -0.001  -0.031  -0.036   0.048   0.016  -0.000   0.001  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.380E+02 0.112E+03 0.218E+02   -.412E+02 -.115E+03 -.200E+02   0.253E+01 0.136E+01 -.238E+00   0.412E-02 0.438E-02 0.184E-02
   0.249E+02 -.955E+02 0.499E+02   -.242E+02 0.957E+02 -.499E+02   -.398E+00 -.106E+00 0.223E-01   0.248E-03 -.181E-02 0.169E-02
   0.299E+02 -.102E+03 -.964E+01   -.300E+02 0.102E+03 0.901E+01   0.540E+00 0.942E+00 -.136E+00   -.137E-02 -.319E-02 -.203E-02
   -.506E+02 -.901E+02 -.555E+02   0.512E+02 0.908E+02 0.563E+02   -.194E+01 -.294E+00 -.140E+01   -.171E-02 -.298E-02 -.165E-02
   0.366E+02 -.716E+02 0.633E+01   -.368E+02 0.719E+02 -.366E+01   0.406E+00 -.138E+00 -.195E+01   0.117E-01 -.928E-02 0.854E-02
   0.250E+02 -.426E+02 -.223E+02   -.240E+02 0.406E+02 0.244E+02   -.328E+00 0.868E+00 -.126E+01   0.742E-02 -.441E-02 -.893E-02
   -.195E+02 0.159E+03 -.775E+02   0.182E+02 -.160E+03 0.770E+02   0.824E+00 0.229E+00 0.751E+00   0.147E-02 0.766E-02 -.863E-03
   -.343E+02 -.695E+02 0.266E+02   0.358E+02 0.686E+02 -.274E+02   -.691E+00 0.207E+01 0.939E+00   -.110E-01 -.102E-01 0.757E-02
   0.184E+02 0.754E+02 -.266E+02   -.187E+02 -.755E+02 0.267E+02   -.336E+00 0.752E+00 -.991E+00   -.306E-03 0.236E-02 0.612E-03
   0.770E+01 0.146E+02 0.608E+00   -.717E+01 -.151E+02 -.146E+01   0.331E+00 -.101E+01 0.614E+00   0.321E-02 0.238E-02 -.351E-02
   -.254E+02 -.761E+02 0.471E+02   0.262E+02 0.760E+02 -.476E+02   0.888E+00 -.576E-01 -.173E+01   -.200E-03 -.212E-02 -.243E-03
   -.294E+02 0.118E+02 -.341E+02   0.283E+02 -.110E+02 0.337E+02   0.157E+01 0.619E+00 0.908E+00   -.266E-02 0.850E-03 -.221E-02
   -.284E+02 0.742E+02 0.207E+02   0.278E+02 -.733E+02 -.216E+02   -.272E+00 -.178E+01 0.386E+00   -.572E-02 0.558E-02 0.316E-02
   0.237E+02 0.476E+02 0.316E+02   -.237E+02 -.474E+02 -.318E+02   -.128E+01 0.871E+00 -.515E+00   -.356E-02 -.347E-03 -.265E-02
   0.103E+02 -.247E+02 -.136E+02   -.102E+02 0.256E+02 0.147E+02   -.179E+01 -.415E+00 0.164E+01   0.329E-02 -.436E-03 0.284E-02
   -.266E+02 0.743E+02 0.373E+02   0.284E+02 -.738E+02 -.383E+02   -.406E+00 -.240E+00 0.255E+00   0.402E-03 0.235E-02 0.647E-04
 -----------------------------------------------------------------------------------------------
   0.350E+00 -.367E+01 0.270E+01   0.391E-13 0.568E-13 -.284E-13   -.354E+00 0.368E+01 -.270E+01   0.534E-02 -.921E-02 0.423E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.33423      4.40027      5.69798        -0.684540     -1.453369      1.485089
      5.23795      1.72650      5.58159         0.288359      0.110730      0.006073
      4.93119      1.33397      2.39461         0.391730      0.384450     -0.770576
      2.50614      0.45212      2.69030        -1.343188      0.404554     -0.648744
      0.34944      0.11574      0.30606         0.240128      0.205735      0.718897
      0.16023      6.41000      3.51182         0.695639     -1.152882      0.812238
      1.96499      4.73065      1.60611        -0.485433     -0.972274      0.189445
      3.70077      6.43895      0.27452         0.802612      1.170460      0.220100
      5.27205      4.49568      1.77552        -0.650386      0.689981     -0.907758
      0.03454      3.08253      3.55410         0.859158     -1.521074     -0.240711
      2.06958      1.43369      5.17868         1.731277     -0.113010     -2.202248
      3.10061      2.91419      3.13978         0.521248      1.350599      0.514724
      3.71622      3.55122      6.32319        -0.793411     -0.926765     -0.507178
      4.35281      5.44745      4.21866        -1.249369      1.061362     -0.680438
      1.22105      2.41766      0.87716        -1.673715      0.521365      2.757646
      2.03326      4.83602      4.85422         1.351399      0.240194     -0.741217
 -----------------------------------------------------------------------------------
    total drift:                                0.001508      0.000058      0.005342


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.64267746 eV

  energy  without entropy=     -176.64743708  energy(sigma->0) =     -176.64426400
 
 d Force = 0.3588135E-01[ 0.268E-01, 0.450E-01]  d Energy = 0.3590167E-01-0.203E-04
 d Force =-0.9416934E+00[-0.103E+01,-0.855E+00]  d Ewald  =-0.9418125E+00 0.119E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9886

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.642677  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.091548 eV

  maximum distance moved by ions :      0.19E-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= 1.961 BETA=-0.966
     LOOP+:  cpu time    3.44: real time    3.45


----------------------------------------- Iteration   45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.35: real time    1.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.39

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2991922E-01  (-0.1548586E-03)
 number of electron     112.0000076 magnetization 
 augmentation part       25.2479711 magnetization 

 Broyden mixing:
  rms(total) = 0.17468E-02    rms(broyden)= 0.17424E-02
  rms(prec ) = 0.19230E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6468.20212494
  -Hartree energ DENC   =     -1010.04024894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.95436298
  PAW double counting   =     15441.96737968   -14589.96632734
  entropy T*S    EENTRO =         0.00485499
  eigenvalues    EBANDS =      -259.81289965
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.67259872 eV

  energy without entropy =     -176.67745371  energy(sigma->0) =     -176.67421705


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




----------------------------------------- Iteration   45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2984273E-03  (-0.3328925E-03)
 number of electron     112.0000076 magnetization 
 augmentation part       25.2479067 magnetization 

 Broyden mixing:
  rms(total) = 0.12645E-02    rms(broyden)= 0.12617E-02
  rms(prec ) = 0.15574E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8694
  0.8694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6468.20212494
  -Hartree energ DENC   =     -1010.04575937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.95417281
  PAW double counting   =     15442.22395326   -14590.22251365
  entropy T*S    EENTRO =         0.00485764
  eigenvalues    EBANDS =      -259.80826773
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.67289715 eV

  energy without entropy =     -176.67775478  energy(sigma->0) =     -176.67451636


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




----------------------------------------- Iteration   45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.62

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.3305750E-05  (-0.8697885E-05)
 number of electron     112.0000076 magnetization 
 augmentation part       25.2479067 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6468.20212494
  -Hartree energ DENC   =     -1010.04296011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.95432805
  PAW double counting   =     15442.32726943   -14590.32591481
  entropy T*S    EENTRO =         0.00485817
  eigenvalues    EBANDS =      -259.81082399
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.67289384 eV

  energy without entropy =     -176.67775201  energy(sigma->0) =     -176.67451323


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




 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 -36.2273       2 -36.6835       3 -36.5516       4 -36.2976       5 -33.8318
       6 -33.9545       7 -33.8320       8 -34.1108       9 -34.8501      10 -34.9948
      11 -34.6077      12 -34.4592      13 -38.7714      14 -38.7444      15 -38.6124
      16 -38.8599
 
 
 
 E-fermi :   6.2992     XC(G=0): -12.6536     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7091      2.00000
      2     -24.5857      2.00000
      3     -24.5315      2.00000
      4     -24.4754      2.00000
      5     -24.4194      2.00000
      6     -24.3901      2.00000
      7     -24.3571      2.00000
      8     -24.2758      2.00000
      9     -24.2236      2.00000
     10     -24.1384      2.00000
     11     -24.0297      2.00000
     12     -23.8698      2.00000
     13      -1.3851      2.00000
     14       1.2315      2.00000
     15       1.4138      2.00000
     16       1.6697      2.00000
     17       1.7861      2.00000
     18       1.8099      2.00000
     19       1.9272      2.00000
     20       2.1636      2.00000
     21       2.2331      2.00000
     22       2.3990      2.00000
     23       2.4248      2.00000
     24       2.6238      2.00000
     25       2.6684      2.00000
     26       2.8187      2.00000
     27       2.9433      2.00000
     28       3.0352      2.00000
     29       3.1695      2.00000
     30       3.3541      2.00000
     31       3.4839      2.00000
     32       3.5481      2.00000
     33       3.6903      2.00000
     34       3.7000      2.00000
     35       3.8343      2.00000
     36       3.8530      2.00000
     37       4.0129      2.00000
     38       4.0498      2.00000
     39       4.2673      2.00000
     40       4.3159      2.00000
     41       4.3728      2.00000
     42       4.5467      2.00000
     43       4.6744      2.00000
     44       4.7718      2.00000
     45       4.9669      2.00000
     46       5.0641      2.00000
     47       5.1652      2.00000
     48       5.2505      2.00000
     49       5.3017      2.00000
     50       5.3266      2.00000
     51       5.5697      2.00000
     52       5.7604      2.00000
     53       5.8926      2.00000
     54       6.0056      2.00000
     55       6.1472      2.00777
     56       6.2424      1.99223
     57       6.8817     -0.00000
     58       7.0481     -0.00000
     59       7.2033     -0.00000
     60       7.3891     -0.00000
     61       7.4172     -0.00000
     62       7.6144     -0.00000
     63       7.7023     -0.00000
     64       7.7530     -0.00000
     65       7.9198     -0.00000
     66       7.9421     -0.00000
     67       8.0891     -0.00000
     68       8.1706     -0.00000
     69       8.2781      0.00000
     70       8.4522      0.00000
     71       8.4902      0.00000
     72       8.7492      0.00000
     73       8.8032      0.00000
     74       9.0650      0.00000
     75       9.1495      0.00000
     76       9.2497      0.00000
     77       9.4247      0.00000
     78       9.4538      0.00000
     79       9.6459      0.00000
     80       9.6871      0.00000
     81       9.7367      0.00000
     82       9.7946      0.00000
     83       9.9898      0.00000
     84      10.0285      0.00000
     85      10.1205      0.00000
     86      10.3255      0.00000
     87      10.4219      0.00000
     88      10.5167      0.00000
     89      10.5519      0.00000
     90      10.6578      0.00000
     91      10.7753      0.00000
     92      10.9397      0.00000
     93      10.9578      0.00000
     94      11.1455      0.00000
     95      11.3200      0.00000
     96      11.4946      0.00000
     97      11.5517      0.00000
     98      11.6894      0.00000
     99      11.8274      0.00000
    100      12.0677      0.00000
    101      12.2388      0.00000
    102      12.3546      0.00000
    103      12.5727      0.00000
    104      12.6877      0.00000
    105      13.2057      0.00000
    106      14.6954      0.00000
    107      15.2622      0.00000
    108      15.8907      0.00000
    109      16.2061      0.00000
    110      16.3299      0.00000
    111      16.5276      0.00000
    112      16.9426      0.00000
    113      17.3579      0.00000
    114      17.4606      0.00000
    115      17.7880      0.00000
    116      17.9593      0.00000
    117      18.1166      0.00000
    118      18.2758      0.00000
    119      18.8981      0.00000
    120      19.0520      0.00000
    121      19.2286      0.00000
    122      19.3183      0.00000
    123      19.5632      0.00000
    124      20.0028      0.00000
    125      20.1374      0.00000
    126      20.1661      0.00000
    127      20.4309      0.00000
    128      20.4719      0.00000
    129      20.5329      0.00000
    130      20.6250      0.00000
    131      20.6672      0.00000
    132      20.8187      0.00000
    133      21.2352      0.00000
    134      21.5266      0.00000
    135      21.6098      0.00000
    136      21.8362      0.00000
    137      22.1479      0.00000
    138      22.2879      0.00000
    139      22.3170      0.00000
    140      22.5653      0.00000
    141      22.8651      0.00000
    142      22.9104      0.00000
    143      22.9789      0.00000
    144      23.1132      0.00000
    145      23.3226      0.00000
    146      23.4946      0.00000
    147      23.8500      0.00000
    148      23.9714      0.00000
    149      24.1671      0.00000
    150      24.4405      0.00000
    151      24.8257      0.00000
    152      24.9825      0.00000
    153      25.0868      0.00000
    154      25.3450      0.00000
    155      25.3892      0.00000
    156      25.6203      0.00000
    157      25.6619      0.00000
    158      25.8329      0.00000
    159      25.9426      0.00000
    160      25.9892      0.00000
    161      26.4005      0.00000
    162      26.7657      0.00000
    163      26.9259      0.00000
    164      27.0111      0.00000
    165      27.2869      0.00000
    166      27.5087      0.00000
    167      27.6633      0.00000
    168      27.7685      0.00000
    169      28.1507      0.00000
    170      28.4312      0.00000
    171      28.5052      0.00000
    172      28.6726      0.00000
    173      28.9963      0.00000
    174      29.1858      0.00000
    175      29.2666      0.00000
    176      29.4393      0.00000
    177      29.5702      0.00000
    178      29.9687      0.00000
    179      30.1282      0.00000
    180      30.2614      0.00000
    181      30.5116      0.00000
    182      30.6405      0.00000
    183      30.9321      0.00000
    184      31.0887      0.00000
    185      31.3655      0.00000
    186      31.4426      0.00000
    187      31.7760      0.00000
    188      31.8664      0.00000
    189      31.9738      0.00000
    190      32.0094      0.00000
    191      32.3415      0.00000
    192      32.5258      0.00000
    193      32.6202      0.00000
    194      32.8288      0.00000
    195      32.9666      0.00000
    196      33.1021      0.00000
    197      33.1999      0.00000
    198      33.4775      0.00000
    199      33.5664      0.00000
    200      33.8518      0.00000
    201      33.9202      0.00000
    202      33.9773      0.00000
    203      34.2001      0.00000
    204      34.3268      0.00000
    205      34.4509      0.00000
    206      34.5620      0.00000
    207      34.6336      0.00000
    208      34.7135      0.00000
    209      34.7272      0.00000
    210      34.9210      0.00000
    211      35.0058      0.00000
    212      35.1209      0.00000
    213      35.3518      0.00000
    214      35.4374      0.00000
    215      35.6339      0.00000
    216      35.7355      0.00000
    217      36.0127      0.00000
    218      36.0763      0.00000
    219      36.2149      0.00000
    220      36.3469      0.00000
    221      36.6307      0.00000
    222      36.7458      0.00000
    223      36.8954      0.00000
    224      36.9622      0.00000
    225      36.9849      0.00000
    226      37.2213      0.00000
    227      37.4096      0.00000
    228      37.5495      0.00000
    229      37.6655      0.00000
    230      37.8914      0.00000
    231      38.0178      0.00000
    232      38.1659      0.00000
    233      38.3961      0.00000
    234      38.5162      0.00000
    235      38.6107      0.00000
    236      38.8210      0.00000
    237      38.9206      0.00000
    238      38.9875      0.00000
    239      39.0747      0.00000
    240      39.1491      0.00000
    241      39.4667      0.00000
    242      39.6042      0.00000
    243      39.7729      0.00000
    244      39.9124      0.00000
    245      39.9458      0.00000
    246      40.2101      0.00000
    247      40.3237      0.00000
    248      40.5061      0.00000
    249      40.6215      0.00000
    250      40.7464      0.00000
    251      40.9160      0.00000
    252      41.0656      0.00000
    253      41.0814      0.00000
    254      41.2141      0.00000
    255      41.3051      0.00000
    256      41.3620      0.00000
    257      41.4963      0.00000
    258      41.5847      0.00000
    259      41.6194      0.00000
    260      41.6816      0.00000
    261      41.6923      0.00000
    262      41.7100      0.00000
    263      41.7110      0.00000
    264      41.7401      0.00000
    265      41.7525      0.00000
    266      41.8012      0.00000
    267      41.8468      0.00000
    268      41.8524      0.00000
    269      41.8749      0.00000
    270      41.8877      0.00000
    271      41.9161      0.00000
    272      41.9531      0.00000
    273      41.9682      0.00000
    274      41.9928      0.00000
    275      42.0233      0.00000
    276      42.0437      0.00000
    277      42.0876      0.00000
    278      42.1092      0.00000
    279      42.1627      0.00000
    280      42.1792      0.00000
    281      42.2337      0.00000
    282      42.2851      0.00000
    283      42.2995      0.00000
    284      42.3032      0.00000
    285      42.4389      0.00000
    286      42.4647      0.00000
    287      42.5126      0.00000
    288      42.5776      0.00000
    289      42.5980      0.00000
    290      42.6944      0.00000
    291      42.8518      0.00000
    292      42.9621      0.00000
    293      43.0614      0.00000
    294      43.2456      0.00000
    295      43.3751      0.00000
    296      43.5405      0.00000
    297      43.6680      0.00000
    298      43.6765      0.00000
    299      43.8944      0.00000
    300      44.3057      0.00000
    301      44.3631      0.00000
    302      44.4369      0.00000
    303      44.6676      0.00000
    304      44.7101      0.00000
    305      45.0106      0.00000
    306      45.0966      0.00000
    307      45.2444      0.00000
    308      45.3469      0.00000
    309      45.6069      0.00000
    310      45.7790      0.00000
    311      45.9888      0.00000
    312      46.0286      0.00000
    313      46.2415      0.00000
    314      46.3384      0.00000
    315      46.5752      0.00000
    316      46.7399      0.00000
    317      46.8068      0.00000
    318      46.8985      0.00000
    319      47.0643      0.00000
    320      47.2375      0.00000
    321      47.3687      0.00000
    322      47.4382      0.00000
    323      47.4671      0.00000
    324      47.5808      0.00000
    325      47.6239      0.00000
    326      47.6424      0.00000
    327      47.6925      0.00000
    328      47.7041      0.00000
    329      47.7546      0.00000
    330      47.8187      0.00000
    331      47.8446      0.00000
    332      47.8890      0.00000
    333      47.9710      0.00000
    334      48.0522      0.00000
    335      48.0816      0.00000
    336      48.1931      0.00000
    337      48.3046      0.00000
    338      48.5020      0.00000
    339      48.5486      0.00000
    340      48.8360      0.00000
    341      49.0163      0.00000
    342      49.1584      0.00000
    343      49.2521      0.00000
    344      49.3053      0.00000
    345      49.6545      0.00000
    346      49.7576      0.00000
    347      49.9613      0.00000
    348      50.0736      0.00000
    349      50.2684      0.00000
    350      50.2736      0.00000
    351      50.5693      0.00000
    352      50.6761      0.00000
    353      50.7663      0.00000
    354      50.9293      0.00000
    355      51.0801      0.00000
    356      51.2993      0.00000
    357      51.5614      0.00000
    358      51.6429      0.00000
    359      51.7948      0.00000
    360      52.0422      0.00000
    361      52.1088      0.00000
    362      52.1818      0.00000
    363      52.3040      0.00000
    364      52.4480      0.00000
    365      52.6009      0.00000
    366      52.8097      0.00000
    367      52.8587      0.00000
    368      52.9868      0.00000
    369      53.1510      0.00000
    370      53.2640      0.00000
    371      53.3493      0.00000
    372      53.4705      0.00000
    373      53.6736      0.00000
    374      53.8039      0.00000
    375      53.8961      0.00000
    376      54.1018      0.00000
    377      54.2081      0.00000
    378      54.2265      0.00000
    379      54.4036      0.00000
    380      54.6189      0.00000
    381      54.7359      0.00000
    382      54.8011      0.00000
    383      55.0824      0.00000
    384      55.2518      0.00000
    385      55.3157      0.00000
    386      55.3976      0.00000
    387      55.5870      0.00000
    388      55.7223      0.00000
    389      55.7873      0.00000
    390      55.8733      0.00000
    391      56.0163      0.00000
    392      56.3809      0.00000
    393      56.4217      0.00000
    394      56.5301      0.00000
    395      56.8095      0.00000
    396      56.9978      0.00000
    397      57.1108      0.00000
    398      57.1176      0.00000
    399      57.3360      0.00000
    400      57.4018      0.00000
    401      57.5463      0.00000
    402      57.6598      0.00000
    403      57.7174      0.00000
    404      57.8963      0.00000
    405      57.9635      0.00000
    406      58.0152      0.00000
    407      58.2629      0.00000
    408      58.4674      0.00000
    409      58.5733      0.00000
    410      58.6000      0.00000
    411      58.6452      0.00000
    412      58.7537      0.00000
    413      58.9750      0.00000
    414      59.1742      0.00000
    415      59.2714      0.00000
    416      59.3350      0.00000
    417      59.4611      0.00000
    418      59.6294      0.00000
    419      59.8904      0.00000
    420      59.9882      0.00000
    421      60.0890      0.00000
    422      60.1826      0.00000
    423      60.2957      0.00000
    424      60.4229      0.00000
    425      60.5713      0.00000
    426      60.7735      0.00000
    427      60.8926      0.00000
    428      60.9206      0.00000
    429      60.9819      0.00000
    430      61.0123      0.00000
    431      61.1776      0.00000
    432      61.5279      0.00000
    433      61.6767      0.00000
    434      61.8589      0.00000
    435      62.0402      0.00000
    436      62.0829      0.00000
    437      62.2358      0.00000
    438      62.3418      0.00000
    439      62.4907      0.00000
    440      62.6661      0.00000
    441      62.8237      0.00000
    442      63.0860      0.00000
    443      63.2139      0.00000
    444      63.3176      0.00000
    445      63.4109      0.00000
    446      63.5210      0.00000
    447      63.7057      0.00000
    448      63.8079      0.00000
    449      63.9321      0.00000
    450      63.9586      0.00000
    451      64.0570      0.00000
    452      64.1824      0.00000
    453      64.3592      0.00000
    454      64.4892      0.00000
    455      64.5446      0.00000
    456      64.7581      0.00000
    457      64.7785      0.00000
    458      64.8845      0.00000
    459      65.0730      0.00000
    460      65.1566      0.00000
    461      65.2738      0.00000
    462      65.3885      0.00000
    463      65.5390      0.00000
    464      65.7046      0.00000
    465      65.7669      0.00000
    466      65.9078      0.00000
    467      66.0652      0.00000
    468      66.1528      0.00000
    469      66.3294      0.00000
    470      66.4940      0.00000
    471      66.5995      0.00000
    472      66.7372      0.00000
    473      66.9792      0.00000
    474      67.2146      0.00000
    475      67.5028      0.00000
    476      67.6245      0.00000
    477      67.7810      0.00000
    478      68.1531      0.00000
    479      68.2812      0.00000
    480      68.5267      0.00000
    481      68.8705      0.00000
    482      68.9223      0.00000
    483      69.1820      0.00000
    484      69.3023      0.00000
    485      69.6108      0.00000
    486      69.6791      0.00000
    487      69.9536      0.00000
    488      70.2228      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.141   0.009  -0.012  -0.024   0.000  -7.367   0.009  -0.012
  0.009  -7.149  -0.009   0.002   0.017   0.009  -7.375  -0.009
 -0.012  -0.009  -7.160   0.004  -0.005  -0.012  -0.009  -7.386
 -0.024   0.002   0.004  -7.141   0.004  -0.024   0.002   0.004
  0.000   0.017  -0.005   0.004  -7.143   0.000   0.017  -0.005
 -7.367   0.009  -0.012  -0.024   0.000  -7.584   0.009  -0.012
  0.009  -7.375  -0.009   0.002   0.017   0.009  -7.592  -0.009
 -0.012  -0.009  -7.386   0.004  -0.005  -0.012  -0.009  -7.602
 -0.024   0.002   0.004  -7.368   0.004  -0.024   0.002   0.004
  0.000   0.017  -0.005   0.004  -7.369   0.000   0.017  -0.005
 -0.006   0.015   0.002  -0.007  -0.001  -0.006   0.015   0.002
 -0.014   0.029   0.004  -0.014  -0.001  -0.014   0.030   0.004
  0.051  -0.023  -0.038   0.002  -0.050   0.051  -0.023  -0.038
  0.002   0.038  -0.035   0.046  -0.011   0.002   0.038  -0.035
  0.054   0.002  -0.038  -0.045   0.060   0.054   0.002  -0.038
  0.067  -0.032  -0.048   0.002  -0.065   0.067  -0.032  -0.049
  0.002   0.051  -0.047   0.061  -0.013   0.002   0.051  -0.047
  0.070   0.002  -0.048  -0.059   0.077   0.070   0.002  -0.048
 total augmentation occupancy for first ion, spin component:           1
  2.599  -0.140  -0.221   0.384  -0.217  -3.774   0.166   0.288  -0.407   0.214  -0.206   0.015  -0.061  -0.001  -0.053  -0.007
 -0.140   2.473  -0.071   0.305  -0.277   0.168  -3.587   0.071  -0.287   0.284   0.013  -0.015   0.027  -0.140  -0.007   0.006
 -0.221  -0.071   2.636  -0.222   0.038   0.288   0.071  -3.806   0.234   0.008   0.001  -0.005  -0.018   0.045  -0.044   0.014
  0.384   0.305  -0.222   2.621  -0.064  -0.420  -0.304   0.232  -3.861   0.084   0.138   0.014   0.015  -0.120   0.012  -0.002
 -0.217  -0.277   0.038  -0.064   2.725   0.223   0.290   0.004   0.083  -3.816  -0.128  -0.004   0.042   0.013   0.054   0.002
 -3.774   0.168   0.288  -0.420   0.223   5.832  -0.145  -0.472   0.322  -0.205   0.314  -0.017   0.069   0.021   0.056   0.020
  0.166  -3.587   0.071  -0.304   0.290  -0.145   5.721  -0.012   0.257  -0.401   0.044   0.039  -0.034   0.132   0.019  -0.008
  0.288   0.071  -3.806   0.232   0.004  -0.472  -0.012   5.822  -0.251  -0.099   0.060   0.007   0.010  -0.051   0.024  -0.025
 -0.407  -0.287   0.234  -3.861   0.083   0.322   0.257  -0.251   6.084  -0.215  -0.109  -0.026   0.010   0.076  -0.051   0.000
  0.214   0.284   0.008   0.084  -3.816  -0.205  -0.401  -0.099  -0.215   5.908   0.122   0.002  -0.072   0.022  -0.009  -0.011
 -0.206   0.013   0.001   0.138  -0.128   0.314   0.044   0.060  -0.109   0.122   2.157  -0.094  -0.032  -0.032  -0.035   0.012
  0.015  -0.015  -0.005   0.014  -0.004  -0.017   0.039   0.007  -0.026   0.002  -0.094   0.007  -0.005   0.000   0.001   0.000
 -0.061   0.027  -0.018   0.015   0.042   0.069  -0.034   0.010   0.010  -0.072  -0.032  -0.005   0.290  -0.036  -0.015  -0.032
 -0.001  -0.140   0.045  -0.120   0.013   0.021   0.132  -0.051   0.076   0.022  -0.032   0.000  -0.036   0.292   0.028   0.004
 -0.053  -0.007  -0.044   0.012   0.054   0.056   0.019   0.024  -0.051  -0.009  -0.035   0.001  -0.015   0.028   0.315   0.001
 -0.007   0.006   0.014  -0.002   0.002   0.020  -0.008  -0.025   0.000  -0.011   0.012   0.000  -0.032   0.004   0.001   0.004
 -0.000   0.011   0.004  -0.001   0.002  -0.001  -0.004  -0.010   0.016  -0.013  -0.004   0.000   0.005  -0.033  -0.004  -0.000
 -0.013   0.001   0.020   0.020  -0.030   0.030  -0.001  -0.031  -0.035   0.047   0.016  -0.000   0.001  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.382E+02 0.112E+03 0.221E+02   -.414E+02 -.115E+03 -.204E+02   0.249E+01 0.130E+01 -.244E+00   0.137E-02 -.211E-02 -.170E-02
   0.255E+02 -.955E+02 0.506E+02   -.248E+02 0.958E+02 -.506E+02   -.412E+00 -.920E-01 0.411E-01   0.180E-02 0.190E-02 -.910E-03
   0.297E+02 -.101E+03 -.110E+02   -.297E+02 0.999E+02 0.104E+02   0.560E+00 0.900E+00 -.137E+00   0.194E-02 0.105E-02 0.118E-02
   -.527E+02 -.917E+02 -.568E+02   0.534E+02 0.926E+02 0.577E+02   -.192E+01 -.343E+00 -.139E+01   -.335E-02 0.601E-03 0.324E-02
   0.380E+02 -.717E+02 0.616E+01   -.382E+02 0.721E+02 -.354E+01   0.420E+00 -.151E+00 -.197E+01   0.101E-02 0.183E-02 -.781E-02
   0.289E+02 -.435E+02 -.217E+02   -.285E+02 0.416E+02 0.236E+02   -.889E-01 0.819E+00 -.127E+01   0.307E-02 0.460E-03 0.517E-02
   -.203E+02 0.159E+03 -.760E+02   0.190E+02 -.160E+03 0.754E+02   0.854E+00 0.235E+00 0.805E+00   -.359E-02 -.116E-02 -.119E-02
   -.355E+02 -.695E+02 0.272E+02   0.371E+02 0.686E+02 -.280E+02   -.694E+00 0.209E+01 0.950E+00   -.949E-03 0.211E-03 -.873E-02
   0.191E+02 0.747E+02 -.276E+02   -.194E+02 -.747E+02 0.277E+02   -.429E+00 0.794E+00 -.850E+00   0.121E-02 -.911E-03 -.466E-03
   0.853E+01 0.146E+02 -.175E+00   -.799E+01 -.151E+02 -.678E+00   0.286E+00 -.969E+00 0.639E+00   0.125E-02 0.171E-03 0.390E-02
   -.262E+02 -.762E+02 0.481E+02   0.270E+02 0.762E+02 -.486E+02   0.890E+00 -.759E-01 -.174E+01   -.109E-02 0.121E-02 -.301E-03
   -.302E+02 0.134E+02 -.346E+02   0.292E+02 -.128E+02 0.342E+02   0.159E+01 0.538E+00 0.876E+00   -.186E-02 0.534E-03 0.289E-02
   -.288E+02 0.741E+02 0.212E+02   0.283E+02 -.733E+02 -.221E+02   -.275E+00 -.176E+01 0.314E+00   0.146E-03 -.222E-02 -.352E-02
   0.221E+02 0.466E+02 0.325E+02   -.219E+02 -.464E+02 -.328E+02   -.124E+01 0.952E+00 -.546E+00   0.470E-03 -.671E-03 0.255E-02
   0.108E+02 -.233E+02 -.131E+02   -.107E+02 0.242E+02 0.142E+02   -.181E+01 -.405E+00 0.164E+01   -.865E-03 0.246E-03 -.330E-02
   -.270E+02 0.745E+02 0.355E+02   0.287E+02 -.740E+02 -.365E+02   -.359E+00 -.303E+00 0.362E+00   -.201E-02 -.113E-02 0.114E-02
 -----------------------------------------------------------------------------------------------
   0.155E+00 -.353E+01 0.253E+01   -.711E-13 0.284E-13 0.142E-13   -.150E+00 0.353E+01 -.252E+01   -.146E-02 0.696E-05 -.786E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.33529      4.39922      5.69537        -0.667949     -1.479284      1.489238
      5.23861      1.72332      5.57865         0.271110      0.186554      0.034469
      4.93021      1.33936      2.39525         0.503590      0.258322     -0.662420
      2.50113      0.44534      2.68095        -1.228929      0.592714     -0.485095
      0.34739      0.11659      0.31089         0.252479      0.196249      0.638113
      0.16935      6.40781      3.51969         0.334911     -1.081476      0.634435
      1.96181      4.72921      1.60604        -0.453580     -0.933297      0.168753
      3.69860      6.44140      0.27668         0.837628      1.127313      0.153233
      5.27683      4.49427      1.76720        -0.716653      0.721883     -0.732005
      0.03939      3.07998      3.54939         0.821822     -1.497442     -0.210258
      2.06557      1.43519      5.18637         1.749744     -0.111911     -2.314068
      3.09709      2.91967      3.14109         0.547888      1.122842      0.502478
      3.71543      3.55050      6.32854        -0.767810     -0.936053     -0.613713
      4.35034      5.44077      4.22120        -1.077444      1.195783     -0.785152
      1.22054      2.42238      0.87994        -1.719566      0.470681      2.760221
      2.03634      4.83882      4.84754         1.316414      0.168120     -0.578095
 -----------------------------------------------------------------------------------
    total drift:                                0.003658      0.000997      0.000136


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.67289384 eV

  energy  without entropy=     -176.67775201  energy(sigma->0) =     -176.67451323
 
 d Force = 0.3019076E-01[ 0.210E-01, 0.394E-01]  d Energy = 0.3021638E-01-0.256E-04
 d Force =-0.9010891E+00[-0.989E+00,-0.813E+00]  d Ewald  =-0.9012123E+00 0.123E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9904

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.672894  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.121764 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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.972
     LOOP+:  cpu time    3.44: real time    3.45


----------------------------------------- Iteration   46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: 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  :  1632
 total energy-change (2. order) :-0.2362998E-01  (-0.7806505E-04)
 number of electron     112.0000059 magnetization 
 augmentation part       25.2468106 magnetization 

 Broyden mixing:
  rms(total) = 0.17912E-02    rms(broyden)= 0.17876E-02
  rms(prec ) = 0.19770E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6467.34464171
  -Hartree energ DENC   =     -1011.05996078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.94248768
  PAW double counting   =     15449.09904144   -14597.07783787
  entropy T*S    EENTRO =         0.00505182
  eigenvalues    EBANDS =      -259.70682281
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.69652712 eV

  energy without entropy =     -176.70157894  energy(sigma->0) =     -176.69821106


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




----------------------------------------- Iteration   46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2477484E-03  (-0.2839702E-03)
 number of electron     112.0000059 magnetization 
 augmentation part       25.2468255 magnetization 

 Broyden mixing:
  rms(total) = 0.11514E-02    rms(broyden)= 0.11487E-02
  rms(prec ) = 0.14475E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0048
  1.0048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6467.34464171
  -Hartree energ DENC   =     -1011.06435288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.94228097
  PAW double counting   =     15449.04010399   -14597.01860435
  entropy T*S    EENTRO =         0.00505817
  eigenvalues    EBANDS =      -259.70318759
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.69677487 eV

  energy without entropy =     -176.70183304  energy(sigma->0) =     -176.69846093


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




----------------------------------------- Iteration   46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.61

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.1165795E-05  (-0.6403102E-05)
 number of electron     112.0000059 magnetization 
 augmentation part       25.2468255 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6467.34464171
  -Hartree energ DENC   =     -1011.06267737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.94242342
  PAW double counting   =     15449.00972896   -14596.98843546
  entropy T*S    EENTRO =         0.00505819
  eigenvalues    EBANDS =      -259.70451337
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.69677371 eV

  energy without entropy =     -176.70183189  energy(sigma->0) =     -176.69845977


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




 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 -36.2324       2 -36.6907       3 -36.5552       4 -36.2947       5 -33.8308
       6 -33.9590       7 -33.8172       8 -34.1089       9 -34.8525      10 -34.9950
      11 -34.6135      12 -34.4598      13 -38.7710      14 -38.7492      15 -38.6081
      16 -38.8502
 
 
 
 E-fermi :   6.2887     XC(G=0): -12.6539     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7054      2.00000
      2     -24.5850      2.00000
      3     -24.5327      2.00000
      4     -24.4709      2.00000
      5     -24.4178      2.00000
      6     -24.3863      2.00000
      7     -24.3566      2.00000
      8     -24.2728      2.00000
      9     -24.2238      2.00000
     10     -24.1371      2.00000
     11     -24.0258      2.00000
     12     -23.8649      2.00000
     13      -1.3858      2.00000
     14       1.2305      2.00000
     15       1.4188      2.00000
     16       1.6636      2.00000
     17       1.7890      2.00000
     18       1.8102      2.00000
     19       1.9307      2.00000
     20       2.1616      2.00000
     21       2.2319      2.00000
     22       2.3954      2.00000
     23       2.4283      2.00000
     24       2.6233      2.00000
     25       2.6713      2.00000
     26       2.8141      2.00000
     27       2.9394      2.00000
     28       3.0389      2.00000
     29       3.1696      2.00000
     30       3.3508      2.00000
     31       3.4918      2.00000
     32       3.5532      2.00000
     33       3.6918      2.00000
     34       3.7045      2.00000
     35       3.8464      2.00000
     36       3.8627      2.00000
     37       4.0232      2.00000
     38       4.0446      2.00000
     39       4.2639      2.00000
     40       4.3203      2.00000
     41       4.3778      2.00000
     42       4.5487      2.00000
     43       4.6655      2.00000
     44       4.7656      2.00000
     45       4.9707      2.00000
     46       5.0682      2.00000
     47       5.1633      2.00000
     48       5.2524      2.00000
     49       5.3011      2.00000
     50       5.3220      2.00000
     51       5.5659      2.00000
     52       5.7615      2.00000
     53       5.9014      2.00000
     54       6.0055      2.00000
     55       6.1412      2.00992
     56       6.2321      1.99008
     57       6.8842     -0.00000
     58       7.0546     -0.00000
     59       7.2062     -0.00000
     60       7.3803     -0.00000
     61       7.4084     -0.00000
     62       7.6063     -0.00000
     63       7.6960     -0.00000
     64       7.7491     -0.00000
     65       7.9204     -0.00000
     66       7.9352     -0.00000
     67       8.0829     -0.00000
     68       8.1623     -0.00000
     69       8.2858      0.00000
     70       8.4458      0.00000
     71       8.4981      0.00000
     72       8.7614      0.00000
     73       8.7951      0.00000
     74       9.0562      0.00000
     75       9.1524      0.00000
     76       9.2518      0.00000
     77       9.4288      0.00000
     78       9.4462      0.00000
     79       9.6417      0.00000
     80       9.6932      0.00000
     81       9.7406      0.00000
     82       9.7941      0.00000
     83      10.0038      0.00000
     84      10.0352      0.00000
     85      10.1271      0.00000
     86      10.3323      0.00000
     87      10.4239      0.00000
     88      10.5217      0.00000
     89      10.5527      0.00000
     90      10.6542      0.00000
     91      10.7632      0.00000
     92      10.9362      0.00000
     93      10.9550      0.00000
     94      11.1318      0.00000
     95      11.3318      0.00000
     96      11.4851      0.00000
     97      11.5492      0.00000
     98      11.6975      0.00000
     99      11.8221      0.00000
    100      12.0629      0.00000
    101      12.2376      0.00000
    102      12.3545      0.00000
    103      12.5755      0.00000
    104      12.6858      0.00000
    105      13.2000      0.00000
    106      14.6978      0.00000
    107      15.2709      0.00000
    108      15.9010      0.00000
    109      16.2122      0.00000
    110      16.3269      0.00000
    111      16.5253      0.00000
    112      16.9480      0.00000
    113      17.3463      0.00000
    114      17.4702      0.00000
    115      17.7958      0.00000
    116      17.9705      0.00000
    117      18.1263      0.00000
    118      18.2693      0.00000
    119      18.8833      0.00000
    120      19.0686      0.00000
    121      19.2209      0.00000
    122      19.3037      0.00000
    123      19.5446      0.00000
    124      20.0026      0.00000
    125      20.1334      0.00000
    126      20.1624      0.00000
    127      20.4315      0.00000
    128      20.4719      0.00000
    129      20.5377      0.00000
    130      20.6216      0.00000
    131      20.6574      0.00000
    132      20.8290      0.00000
    133      21.2352      0.00000
    134      21.5272      0.00000
    135      21.6029      0.00000
    136      21.8372      0.00000
    137      22.1442      0.00000
    138      22.2893      0.00000
    139      22.3006      0.00000
    140      22.5756      0.00000
    141      22.8610      0.00000
    142      22.9046      0.00000
    143      23.0008      0.00000
    144      23.1081      0.00000
    145      23.3319      0.00000
    146      23.4985      0.00000
    147      23.8705      0.00000
    148      23.9647      0.00000
    149      24.1607      0.00000
    150      24.4498      0.00000
    151      24.8179      0.00000
    152      24.9832      0.00000
    153      25.1025      0.00000
    154      25.3279      0.00000
    155      25.3865      0.00000
    156      25.6365      0.00000
    157      25.6718      0.00000
    158      25.8318      0.00000
    159      25.9215      0.00000
    160      25.9889      0.00000
    161      26.3872      0.00000
    162      26.7683      0.00000
    163      26.9313      0.00000
    164      26.9919      0.00000
    165      27.3083      0.00000
    166      27.5042      0.00000
    167      27.6777      0.00000
    168      27.7400      0.00000
    169      28.1465      0.00000
    170      28.4404      0.00000
    171      28.4881      0.00000
    172      28.6817      0.00000
    173      28.9814      0.00000
    174      29.1901      0.00000
    175      29.2707      0.00000
    176      29.4456      0.00000
    177      29.5761      0.00000
    178      29.9665      0.00000
    179      30.1294      0.00000
    180      30.2365      0.00000
    181      30.5008      0.00000
    182      30.6217      0.00000
    183      30.9066      0.00000
    184      31.1173      0.00000
    185      31.3486      0.00000
    186      31.4511      0.00000
    187      31.7560      0.00000
    188      31.8739      0.00000
    189      31.9701      0.00000
    190      32.0136      0.00000
    191      32.3462      0.00000
    192      32.5210      0.00000
    193      32.6164      0.00000
    194      32.8421      0.00000
    195      32.9556      0.00000
    196      33.1175      0.00000
    197      33.2082      0.00000
    198      33.4816      0.00000
    199      33.5757      0.00000
    200      33.8484      0.00000
    201      33.9229      0.00000
    202      33.9816      0.00000
    203      34.1988      0.00000
    204      34.3242      0.00000
    205      34.4377      0.00000
    206      34.5500      0.00000
    207      34.6370      0.00000
    208      34.7043      0.00000
    209      34.7162      0.00000
    210      34.9292      0.00000
    211      35.0077      0.00000
    212      35.1150      0.00000
    213      35.3695      0.00000
    214      35.4318      0.00000
    215      35.6396      0.00000
    216      35.7149      0.00000
    217      35.9888      0.00000
    218      36.0777      0.00000
    219      36.2211      0.00000
    220      36.3414      0.00000
    221      36.6466      0.00000
    222      36.7509      0.00000
    223      36.8856      0.00000
    224      36.9647      0.00000
    225      36.9912      0.00000
    226      37.1894      0.00000
    227      37.4023      0.00000
    228      37.5426      0.00000
    229      37.6808      0.00000
    230      37.8978      0.00000
    231      38.0392      0.00000
    232      38.1764      0.00000
    233      38.3924      0.00000
    234      38.5059      0.00000
    235      38.6128      0.00000
    236      38.8191      0.00000
    237      38.9193      0.00000
    238      38.9894      0.00000
    239      39.0662      0.00000
    240      39.1758      0.00000
    241      39.4586      0.00000
    242      39.5929      0.00000
    243      39.7596      0.00000
    244      39.9138      0.00000
    245      39.9451      0.00000
    246      40.2294      0.00000
    247      40.3074      0.00000
    248      40.4867      0.00000
    249      40.6121      0.00000
    250      40.7778      0.00000
    251      40.9220      0.00000
    252      41.0598      0.00000
    253      41.0810      0.00000
    254      41.2198      0.00000
    255      41.3271      0.00000
    256      41.3628      0.00000
    257      41.5007      0.00000
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    259      41.6142      0.00000
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    261      41.6911      0.00000
    262      41.7113      0.00000
    263      41.7157      0.00000
    264      41.7387      0.00000
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    266      41.8044      0.00000
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    268      41.8541      0.00000
    269      41.8755      0.00000
    270      41.8898      0.00000
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    272      41.9520      0.00000
    273      41.9692      0.00000
    274      41.9920      0.00000
    275      42.0252      0.00000
    276      42.0443      0.00000
    277      42.0832      0.00000
    278      42.1104      0.00000
    279      42.1607      0.00000
    280      42.1814      0.00000
    281      42.2343      0.00000
    282      42.2867      0.00000
    283      42.2982      0.00000
    284      42.3096      0.00000
    285      42.4377      0.00000
    286      42.4670      0.00000
    287      42.5133      0.00000
    288      42.5779      0.00000
    289      42.6008      0.00000
    290      42.6889      0.00000
    291      42.8604      0.00000
    292      42.9687      0.00000
    293      43.0511      0.00000
    294      43.2302      0.00000
    295      43.3911      0.00000
    296      43.5439      0.00000
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    299      43.9044      0.00000
    300      44.3035      0.00000
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    302      44.4273      0.00000
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    306      45.1247      0.00000
    307      45.2423      0.00000
    308      45.3435      0.00000
    309      45.5970      0.00000
    310      45.7889      0.00000
    311      45.9929      0.00000
    312      46.0154      0.00000
    313      46.2322      0.00000
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    315      46.5799      0.00000
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    319      47.0706      0.00000
    320      47.2391      0.00000
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    330      47.8222      0.00000
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    333      47.9666      0.00000
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    336      48.1969      0.00000
    337      48.3002      0.00000
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    339      48.5469      0.00000
    340      48.8217      0.00000
    341      49.0215      0.00000
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    348      50.0751      0.00000
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    476      67.6078      0.00000
    477      67.7809      0.00000
    478      68.1331      0.00000
    479      68.2883      0.00000
    480      68.5268      0.00000
    481      68.8580      0.00000
    482      68.9320      0.00000
    483      69.2022      0.00000
    484      69.3226      0.00000
    485      69.5718      0.00000
    486      69.6067      0.00000
    487      69.9809      0.00000
    488      70.1913      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.142   0.010  -0.012  -0.024   0.000  -7.368   0.009  -0.012
  0.010  -7.150  -0.009   0.002   0.017   0.009  -7.377  -0.009
 -0.012  -0.009  -7.161   0.004  -0.005  -0.012  -0.009  -7.388
 -0.024   0.002   0.004  -7.143   0.004  -0.024   0.001   0.004
  0.000   0.017  -0.005   0.004  -7.143   0.000   0.017  -0.005
 -7.368   0.009  -0.012  -0.024   0.000  -7.585   0.009  -0.012
  0.009  -7.377  -0.009   0.001   0.017   0.009  -7.593  -0.009
 -0.012  -0.009  -7.388   0.004  -0.005  -0.012  -0.009  -7.604
 -0.024   0.001   0.004  -7.369   0.004  -0.024   0.001   0.004
  0.000   0.017  -0.005   0.004  -7.370   0.000   0.017  -0.005
 -0.006   0.015   0.002  -0.007  -0.001  -0.006   0.015   0.002
 -0.014   0.030   0.005  -0.014  -0.001  -0.014   0.030   0.004
  0.050  -0.023  -0.037   0.002  -0.049   0.050  -0.023  -0.038
  0.002   0.038  -0.034   0.045  -0.011   0.002   0.038  -0.034
  0.053   0.002  -0.037  -0.045   0.059   0.054   0.002  -0.037
  0.065  -0.032  -0.048   0.002  -0.064   0.066  -0.032  -0.048
  0.002   0.050  -0.046   0.059  -0.013   0.002   0.050  -0.047
  0.069   0.002  -0.047  -0.058   0.076   0.069   0.002  -0.047
 total augmentation occupancy for first ion, spin component:           1
  2.573  -0.146  -0.211   0.373  -0.212  -3.743   0.172   0.276  -0.394   0.209  -0.204   0.014  -0.060  -0.001  -0.051  -0.007
 -0.146   2.464  -0.067   0.303  -0.270   0.175  -3.580   0.067  -0.287   0.276   0.017  -0.015   0.026  -0.137  -0.005   0.006
 -0.211  -0.067   2.630  -0.215   0.036   0.277   0.067  -3.798   0.225   0.012  -0.006  -0.005  -0.017   0.044  -0.045   0.014
  0.373   0.303  -0.215   2.608  -0.069  -0.407  -0.304   0.223  -3.844   0.088   0.142   0.014   0.017  -0.120   0.013  -0.002
 -0.212  -0.270   0.036  -0.069   2.705   0.218   0.283   0.009   0.087  -3.791  -0.130  -0.004   0.040   0.014   0.054   0.002
 -3.743   0.175   0.277  -0.407   0.218   5.793  -0.151  -0.459   0.307  -0.199   0.311  -0.017   0.068   0.020   0.056   0.020
  0.172  -3.580   0.067  -0.304   0.283  -0.151   5.716  -0.008   0.255  -0.391   0.037   0.040  -0.034   0.131   0.017  -0.008
  0.276   0.067  -3.798   0.223   0.009  -0.459  -0.008   5.813  -0.241  -0.103   0.068   0.007   0.009  -0.047   0.025  -0.024
 -0.394  -0.287   0.225  -3.844   0.087   0.307   0.255  -0.241   6.063  -0.219  -0.110  -0.026   0.009   0.076  -0.050   0.000
  0.209   0.276   0.012   0.088  -3.791  -0.199  -0.391  -0.103  -0.219   5.877   0.123   0.001  -0.070   0.020  -0.010  -0.011
 -0.204   0.017  -0.006   0.142  -0.130   0.311   0.037   0.068  -0.110   0.123   2.157  -0.094  -0.030  -0.030  -0.035   0.011
  0.014  -0.015  -0.005   0.014  -0.004  -0.017   0.040   0.007  -0.026   0.001  -0.094   0.007  -0.005   0.000   0.001   0.000
 -0.060   0.026  -0.017   0.017   0.040   0.068  -0.034   0.009   0.009  -0.070  -0.030  -0.005   0.289  -0.037  -0.015  -0.032
 -0.001  -0.137   0.044  -0.120   0.014   0.020   0.131  -0.047   0.076   0.020  -0.030   0.000  -0.037   0.293   0.028   0.004
 -0.051  -0.005  -0.045   0.013   0.054   0.056   0.017   0.025  -0.050  -0.010  -0.035   0.001  -0.015   0.028   0.315   0.001
 -0.007   0.006   0.014  -0.002   0.002   0.020  -0.008  -0.024   0.000  -0.011   0.011   0.000  -0.032   0.004   0.001   0.004
 -0.000   0.011   0.004  -0.000   0.002  -0.001  -0.004  -0.010   0.015  -0.012  -0.004   0.000   0.005  -0.033  -0.004  -0.000
 -0.013   0.001   0.020   0.020  -0.029   0.030  -0.001  -0.030  -0.035   0.046   0.015  -0.000   0.001  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.384E+02 0.112E+03 0.226E+02   -.415E+02 -.114E+03 -.208E+02   0.244E+01 0.124E+01 -.252E+00   0.643E-03 -.859E-03 0.183E-03
   0.260E+02 -.955E+02 0.514E+02   -.254E+02 0.959E+02 -.514E+02   -.425E+00 -.805E-01 0.603E-01   -.264E-02 0.170E-03 0.128E-02
   0.295E+02 -.989E+02 -.123E+02   -.295E+02 0.982E+02 0.119E+02   0.579E+00 0.854E+00 -.133E+00   -.394E-02 0.119E-03 -.664E-03
   -.548E+02 -.932E+02 -.581E+02   0.556E+02 0.944E+02 0.591E+02   -.190E+01 -.397E+00 -.137E+01   0.549E-03 0.647E-03 0.473E-03
   0.393E+02 -.718E+02 0.610E+01   -.394E+02 0.722E+02 -.356E+01   0.428E+00 -.157E+00 -.198E+01   0.311E-02 0.425E-02 -.473E-02
   0.328E+02 -.444E+02 -.211E+02   -.330E+02 0.426E+02 0.229E+02   0.145E+00 0.776E+00 -.129E+01   0.796E-02 0.368E-02 0.217E-02
   -.213E+02 0.158E+03 -.745E+02   0.199E+02 -.159E+03 0.737E+02   0.883E+00 0.233E+00 0.861E+00   0.631E-02 0.392E-02 -.344E-03
   -.366E+02 -.694E+02 0.278E+02   0.381E+02 0.684E+02 -.287E+02   -.696E+00 0.211E+01 0.957E+00   -.493E-02 0.136E-02 -.219E-02
   0.200E+02 0.739E+02 -.287E+02   -.202E+02 -.740E+02 0.288E+02   -.524E+00 0.828E+00 -.708E+00   -.227E-02 -.153E-03 -.148E-02
   0.937E+01 0.146E+02 -.101E+01   -.883E+01 -.151E+02 0.161E+00   0.241E+00 -.924E+00 0.667E+00   0.135E-02 -.754E-03 0.180E-02
   -.269E+02 -.763E+02 0.489E+02   0.277E+02 0.762E+02 -.495E+02   0.887E+00 -.913E-01 -.175E+01   0.228E-02 -.387E-03 -.656E-04
   -.311E+02 0.151E+02 -.350E+02   0.301E+02 -.147E+02 0.346E+02   0.161E+01 0.460E+00 0.840E+00   -.107E-02 -.942E-03 0.127E-02
   -.291E+02 0.740E+02 0.216E+02   0.286E+02 -.732E+02 -.226E+02   -.278E+00 -.173E+01 0.245E+00   -.165E-02 -.133E-02 -.146E-02
   0.205E+02 0.457E+02 0.334E+02   -.202E+02 -.454E+02 -.337E+02   -.120E+01 0.103E+01 -.572E+00   -.482E-02 0.950E-03 0.170E-02
   0.112E+02 -.218E+02 -.124E+02   -.111E+02 0.226E+02 0.136E+02   -.183E+01 -.398E+00 0.163E+01   0.305E-02 -.124E-02 -.166E-02
   -.274E+02 0.746E+02 0.337E+02   0.290E+02 -.741E+02 -.346E+02   -.310E+00 -.370E+00 0.476E+00   0.285E-02 0.682E-03 0.886E-03
 -----------------------------------------------------------------------------------------------
   -.497E-01 -.339E+01 0.232E+01   0.213E-13 -.142E-12 -.711E-14   0.425E-01 0.339E+01 -.232E+01   0.678E-02 0.101E-01 -.283E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.33608      4.39758      5.69337        -0.646530     -1.495170      1.484084
      5.23937      1.72025      5.57577         0.259962      0.259341      0.062157
      4.92943      1.34481      2.39562         0.608496      0.133750     -0.550721
      2.49568      0.43886      2.67150        -1.109937      0.766270     -0.327505
      0.34546      0.11750      0.31595         0.260604      0.190696      0.556539
      0.17851      6.40518      3.52776        -0.021101     -1.001595      0.451632
      1.95847      4.72739      1.60604        -0.419002     -0.883913      0.146675
      3.69680      6.44430      0.27887         0.861725      1.079786      0.083858
      5.28141      4.49304      1.75881        -0.781662      0.743559     -0.551786
      0.04436      3.07714      3.54468         0.781825     -1.465899     -0.177357
      2.06198      1.43666      5.19349         1.757183     -0.108618     -2.403635
      3.09373      2.92534      3.14249         0.577816      0.900374      0.486135
      3.71448      3.54958      6.33371        -0.741658     -0.939804     -0.717235
      4.34767      5.43440      4.22355        -0.895608      1.326515     -0.883224
      1.21967      2.42715      0.88328        -1.759435      0.412031      2.743934
      2.03966      4.84163      4.84081         1.266895      0.087529     -0.405676
 -----------------------------------------------------------------------------------
    total drift:                               -0.000428      0.004852     -0.002124


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.69677371 eV

  energy  without entropy=     -176.70183189  energy(sigma->0) =     -176.69845977
 
 d Force = 0.2383774E-01[ 0.146E-01, 0.331E-01]  d Energy = 0.2387986E-01-0.421E-04
 d Force =-0.8573591E+00[-0.947E+00,-0.768E+00]  d Ewald  =-0.8574832E+00 0.124E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9924

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.696774  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.145644 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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.979
     LOOP+:  cpu time    3.42: real time    3.43


----------------------------------------- Iteration   47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.37: 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  :  1656
 total energy-change (2. order) :-0.1687550E-01  (-0.9233579E-04)
 number of electron     112.0000035 magnetization 
 augmentation part       25.2459875 magnetization 

 Broyden mixing:
  rms(total) = 0.22724E-02    rms(broyden)= 0.22696E-02
  rms(prec ) = 0.23821E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6466.53623373
  -Hartree energ DENC   =     -1012.02071058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.93019196
  PAW double counting   =     15456.48774437   -14604.44535865
  entropy T*S    EENTRO =         0.00540071
  eigenvalues    EBANDS =      -259.60543099
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.71365037 eV

  energy without entropy =     -176.71905108  energy(sigma->0) =     -176.71545060


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




----------------------------------------- Iteration   47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    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    0.72: real time    0.73

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2825121E-03  (-0.3203259E-03)
 number of electron     112.0000035 magnetization 
 augmentation part       25.2458842 magnetization 

 Broyden mixing:
  rms(total) = 0.15595E-02    rms(broyden)= 0.15574E-02
  rms(prec ) = 0.17011E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2512
  1.2512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6466.53623373
  -Hartree energ DENC   =     -1012.02338285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.93003727
  PAW double counting   =     15456.46910929   -14604.42693089
  entropy T*S    EENTRO =         0.00541554
  eigenvalues    EBANDS =      -259.60300343
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.71393288 eV

  energy without entropy =     -176.71934842  energy(sigma->0) =     -176.71573806


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




----------------------------------------- Iteration   47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.32: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.63

 eigenvalue-minimisations  :   810
 total energy-change (2. order) : 0.1266389E-05  (-0.7148608E-05)
 number of electron     112.0000035 magnetization 
 augmentation part       25.2458842 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6466.53623373
  -Hartree energ DENC   =     -1012.02228203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.93010899
  PAW double counting   =     15456.47420663   -14604.43221500
  entropy T*S    EENTRO =         0.00541152
  eigenvalues    EBANDS =      -259.60384048
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.71393161 eV

  energy without entropy =     -176.71934313  energy(sigma->0) =     -176.71573545


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




 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 -36.2374       2 -36.6982       3 -36.5581       4 -36.2912       5 -33.8299
       6 -33.9618       7 -33.8026       8 -34.1077       9 -34.8543      10 -34.9951
      11 -34.6211      12 -34.4605      13 -38.7709      14 -38.7535      15 -38.6043
      16 -38.8405
 
 
 
 E-fermi :   6.2763     XC(G=0): -12.6540     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7020      2.00000
      2     -24.5841      2.00000
      3     -24.5337      2.00000
      4     -24.4665      2.00000
      5     -24.4163      2.00000
      6     -24.3824      2.00000
      7     -24.3549      2.00000
      8     -24.2693      2.00000
      9     -24.2232      2.00000
     10     -24.1356      2.00000
     11     -24.0228      2.00000
     12     -23.8600      2.00000
     13      -1.3865      2.00000
     14       1.2294      2.00000
     15       1.4241      2.00000
     16       1.6572      2.00000
     17       1.7913      2.00000
     18       1.8110      2.00000
     19       1.9339      2.00000
     20       2.1595      2.00000
     21       2.2307      2.00000
     22       2.3911      2.00000
     23       2.4314      2.00000
     24       2.6227      2.00000
     25       2.6742      2.00000
     26       2.8097      2.00000
     27       2.9361      2.00000
     28       3.0425      2.00000
     29       3.1697      2.00000
     30       3.3473      2.00000
     31       3.4990      2.00000
     32       3.5573      2.00000
     33       3.6928      2.00000
     34       3.7096      2.00000
     35       3.8570      2.00000
     36       3.8733      2.00000
     37       4.0324      2.00000
     38       4.0410      2.00000
     39       4.2591      2.00000
     40       4.3259      2.00000
     41       4.3828      2.00000
     42       4.5504      2.00000
     43       4.6566      2.00000
     44       4.7594      2.00000
     45       4.9745      2.00000
     46       5.0710      2.00000
     47       5.1618      2.00000
     48       5.2547      2.00000
     49       5.3011      2.00000
     50       5.3190      2.00000
     51       5.5623      2.00000
     52       5.7623      2.00000
     53       5.9099      2.00000
     54       6.0051      2.00000
     55       6.1355      2.01395
     56       6.2203      1.98605
     57       6.8862     -0.00000
     58       7.0624     -0.00000
     59       7.2072     -0.00000
     60       7.3704     -0.00000
     61       7.4003     -0.00000
     62       7.5967     -0.00000
     63       7.6883     -0.00000
     64       7.7472     -0.00000
     65       7.9121     -0.00000
     66       7.9386     -0.00000
     67       8.0750     -0.00000
     68       8.1556     -0.00000
     69       8.2939      0.00000
     70       8.4388      0.00000
     71       8.5064      0.00000
     72       8.7721      0.00000
     73       8.7885      0.00000
     74       9.0470      0.00000
     75       9.1570      0.00000
     76       9.2527      0.00000
     77       9.4220      0.00000
     78       9.4457      0.00000
     79       9.6387      0.00000
     80       9.6995      0.00000
     81       9.7455      0.00000
     82       9.7951      0.00000
     83      10.0090      0.00000
     84      10.0501      0.00000
     85      10.1339      0.00000
     86      10.3389      0.00000
     87      10.4245      0.00000
     88      10.5261      0.00000
     89      10.5553      0.00000
     90      10.6520      0.00000
     91      10.7505      0.00000
     92      10.9323      0.00000
     93      10.9542      0.00000
     94      11.1181      0.00000
     95      11.3447      0.00000
     96      11.4755      0.00000
     97      11.5466      0.00000
     98      11.7058      0.00000
     99      11.8169      0.00000
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    488      70.1694      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.143   0.010  -0.012  -0.024   0.000  -7.370   0.010  -0.012
  0.010  -7.152  -0.010   0.001   0.018   0.010  -7.379  -0.009
 -0.012  -0.010  -7.163   0.004  -0.005  -0.012  -0.009  -7.389
 -0.024   0.001   0.004  -7.144   0.004  -0.024   0.001   0.004
  0.000   0.018  -0.005   0.004  -7.144   0.000   0.017  -0.005
 -7.370   0.010  -0.012  -0.024   0.000  -7.586   0.009  -0.012
  0.010  -7.379  -0.009   0.001   0.017   0.009  -7.595  -0.009
 -0.012  -0.009  -7.389   0.004  -0.005  -0.012  -0.009  -7.605
 -0.024   0.001   0.004  -7.371   0.004  -0.024   0.001   0.004
  0.000   0.017  -0.005   0.004  -7.371   0.000   0.017  -0.005
 -0.006   0.015   0.003  -0.007  -0.001  -0.006   0.016   0.003
 -0.014   0.030   0.005  -0.014  -0.001  -0.014   0.031   0.005
  0.049  -0.023  -0.037   0.002  -0.049   0.049  -0.023  -0.037
  0.002   0.038  -0.034   0.043  -0.010   0.002   0.038  -0.034
  0.053   0.002  -0.036  -0.044   0.057   0.053   0.002  -0.036
  0.064  -0.032  -0.047   0.002  -0.063   0.064  -0.032  -0.047
  0.002   0.050  -0.046   0.058  -0.013   0.002   0.050  -0.046
  0.068   0.002  -0.046  -0.057   0.073   0.069   0.002  -0.046
 total augmentation occupancy for first ion, spin component:           1
  2.545  -0.152  -0.202   0.361  -0.206  -3.708   0.179   0.265  -0.380   0.203  -0.202   0.014  -0.059  -0.001  -0.050  -0.007
 -0.152   2.454  -0.063   0.302  -0.264   0.181  -3.573   0.063  -0.286   0.268   0.022  -0.016   0.026  -0.135  -0.003   0.006
 -0.202  -0.063   2.621  -0.208   0.034   0.265   0.063  -3.788   0.215   0.016  -0.012  -0.005  -0.016   0.042  -0.047   0.013
  0.361   0.302  -0.208   2.594  -0.074  -0.393  -0.303   0.213  -3.825   0.092   0.145   0.013   0.018  -0.121   0.014  -0.002
 -0.206  -0.264   0.034  -0.074   2.684   0.212   0.276   0.013   0.092  -3.763  -0.132  -0.003   0.038   0.015   0.054   0.002
 -3.708   0.181   0.265  -0.393   0.212   5.751  -0.156  -0.446   0.291  -0.192   0.308  -0.016   0.066   0.019   0.055   0.019
  0.179  -3.573   0.063  -0.303   0.276  -0.156   5.709  -0.005   0.253  -0.381   0.030   0.041  -0.033   0.129   0.015  -0.008
  0.265   0.063  -3.788   0.213   0.013  -0.446  -0.005   5.801  -0.230  -0.107   0.075   0.008   0.009  -0.044   0.026  -0.024
 -0.380  -0.286   0.215  -3.825   0.092   0.291   0.253  -0.230   6.040  -0.224  -0.112  -0.025   0.008   0.076  -0.050   0.000
  0.203   0.268   0.016   0.092  -3.763  -0.192  -0.381  -0.107  -0.224   5.844   0.123   0.000  -0.068   0.018  -0.010  -0.011
 -0.202   0.022  -0.012   0.145  -0.132   0.308   0.030   0.075  -0.112   0.123   2.157  -0.094  -0.028  -0.029  -0.034   0.011
  0.014  -0.016  -0.005   0.013  -0.003  -0.016   0.041   0.008  -0.025   0.000  -0.094   0.007  -0.004   0.001   0.001   0.000
 -0.059   0.026  -0.016   0.018   0.038   0.066  -0.033   0.009   0.008  -0.068  -0.028  -0.004   0.288  -0.038  -0.014  -0.032
 -0.001  -0.135   0.042  -0.121   0.015   0.019   0.129  -0.044   0.076   0.018  -0.029   0.001  -0.038   0.293   0.027   0.004
 -0.050  -0.003  -0.047   0.014   0.054   0.055   0.015   0.026  -0.050  -0.010  -0.034   0.001  -0.014   0.027   0.316   0.001
 -0.007   0.006   0.013  -0.002   0.002   0.019  -0.008  -0.024   0.000  -0.011   0.011   0.000  -0.032   0.004   0.001   0.004
 -0.000   0.011   0.004   0.001   0.001  -0.001  -0.004  -0.010   0.014  -0.012  -0.004   0.000   0.005  -0.033  -0.004  -0.000
 -0.013   0.000   0.020   0.020  -0.029   0.029  -0.000  -0.030  -0.034   0.045   0.015  -0.000   0.001  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.385E+02 0.111E+03 0.230E+02   -.415E+02 -.114E+03 -.213E+02   0.239E+01 0.118E+01 -.263E+00   0.316E-03 0.292E-02 0.371E-02
   0.266E+02 -.955E+02 0.522E+02   -.259E+02 0.959E+02 -.521E+02   -.438E+00 -.712E-01 0.794E-01   -.489E-02 -.180E-02 0.392E-02
   0.294E+02 -.973E+02 -.137E+02   -.293E+02 0.965E+02 0.134E+02   0.597E+00 0.805E+00 -.124E+00   -.705E-02 -.906E-03 -.410E-02
   -.568E+02 -.947E+02 -.592E+02   0.577E+02 0.961E+02 0.604E+02   -.188E+01 -.454E+00 -.134E+01   0.601E-02 -.164E-03 -.356E-02
   0.404E+02 -.718E+02 0.618E+01   -.406E+02 0.722E+02 -.373E+01   0.432E+00 -.161E+00 -.199E+01   0.374E-02 -.276E-02 0.881E-02
   0.367E+02 -.451E+02 -.207E+02   -.374E+02 0.434E+02 0.223E+02   0.374E+00 0.738E+00 -.132E+01   0.247E-02 0.224E-04 -.960E-02
   -.223E+02 0.158E+03 -.728E+02   0.210E+02 -.159E+03 0.720E+02   0.912E+00 0.221E+00 0.918E+00   0.821E-02 0.737E-02 -.593E-03
   -.375E+02 -.692E+02 0.283E+02   0.390E+02 0.681E+02 -.292E+02   -.698E+00 0.214E+01 0.964E+00   -.634E-02 -.459E-02 0.994E-02
   0.208E+02 0.732E+02 -.297E+02   -.210E+02 -.733E+02 0.299E+02   -.618E+00 0.855E+00 -.566E+00   -.387E-02 0.127E-02 -.108E-02
   0.102E+02 0.144E+02 -.189E+01   -.968E+01 -.150E+02 0.106E+01   0.196E+00 -.875E+00 0.698E+00   0.403E-03 0.650E-03 -.379E-02
   -.275E+02 -.763E+02 0.496E+02   0.284E+02 0.763E+02 -.503E+02   0.881E+00 -.104E+00 -.175E+01   0.408E-02 -.167E-02 0.610E-03
   -.321E+02 0.168E+02 -.354E+02   0.311E+02 -.165E+02 0.351E+02   0.163E+01 0.384E+00 0.800E+00   0.124E-02 -.940E-03 -.245E-02
   -.294E+02 0.738E+02 0.220E+02   0.289E+02 -.730E+02 -.230E+02   -.277E+00 -.169E+01 0.180E+00   -.312E-02 0.341E-02 0.346E-02
   0.188E+02 0.448E+02 0.342E+02   -.184E+02 -.444E+02 -.346E+02   -.116E+01 0.111E+01 -.596E+00   -.700E-02 0.278E-03 -.181E-02
   0.116E+02 -.203E+02 -.117E+02   -.116E+02 0.210E+02 0.128E+02   -.184E+01 -.395E+00 0.160E+01   0.454E-02 -.959E-03 0.237E-02
   -.278E+02 0.747E+02 0.318E+02   0.292E+02 -.743E+02 -.326E+02   -.261E+00 -.438E+00 0.592E+00   0.557E-02 0.136E-02 0.305E-03
 -----------------------------------------------------------------------------------------------
   -.236E+00 -.323E+01 0.210E+01   -.568E-13 0.000E+00 0.639E-13   0.232E+00 0.324E+01 -.211E+01   0.432E-02 0.348E-02 0.616E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.33660      4.39535      5.69199        -0.621319     -1.501421      1.470266
      5.24024      1.71731      5.57292         0.254041      0.328093      0.089103
      4.92891      1.35027      2.39576         0.703227      0.011146     -0.437829
      2.48982      0.43273      2.66198        -0.986697      0.924597     -0.176760
      0.34365      0.11849      0.32120         0.265481      0.184360      0.470008
      0.18760      6.40216      3.53595        -0.363619     -0.915428      0.270630
      1.95498      4.72522      1.60611        -0.379934     -0.822065      0.124346
      3.69538      6.44762      0.28108         0.875598      1.027850      0.015726
      5.28578      4.49197      1.75036        -0.845451      0.754350     -0.368768
      0.04947      3.07400      3.53997         0.739777     -1.426855     -0.141443
      2.05879      1.43809      5.20005         1.755077     -0.103453     -2.473936
      3.09051      2.93115      3.14399         0.611258      0.683139      0.465046
      3.71338      3.54848      6.33870        -0.713688     -0.935101     -0.816681
      4.34483      5.42837      4.22569        -0.704634      1.452747     -0.975012
      1.21845      2.43197      0.88717        -1.793035      0.344774      2.706472
      2.04323      4.84444      4.83405         1.203659     -0.000710     -0.225696
 -----------------------------------------------------------------------------------
    total drift:                               -0.000261      0.006023     -0.004529


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.71393161 eV

  energy  without entropy=     -176.71934313  energy(sigma->0) =     -176.71573545
 
 d Force = 0.1713190E-01[ 0.796E-02, 0.263E-01]  d Energy = 0.1715791E-01-0.260E-04
 d Force =-0.8082860E+00[-0.898E+00,-0.719E+00]  d Ewald  =-0.8084080E+00 0.122E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9945

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.713932  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.162802 eV

  maximum distance moved by ions :      0.20E-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= 1.982 BETA=-0.986
     LOOP+:  cpu time    3.48: real time    3.50


----------------------------------------- Iteration   48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: real time    1.29
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.33

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1006774E-01  (-0.5013462E-04)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2453637 magnetization 

 Broyden mixing:
  rms(total) = 0.17190E-02    rms(broyden)= 0.17155E-02
  rms(prec ) = 0.21851E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6465.78394146
  -Hartree energ DENC   =     -1012.91087078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91750287
  PAW double counting   =     15464.74941016   -14612.68624316
  entropy T*S    EENTRO =         0.00598466
  eigenvalues    EBANDS =      -259.51196763
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.72400062 eV

  energy without entropy =     -176.72998528  energy(sigma->0) =     -176.72599551


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




----------------------------------------- Iteration   48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: 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    0.72: real time    0.72

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2278554E-03  (-0.2664928E-03)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2451082 magnetization 

 Broyden mixing:
  rms(total) = 0.13563E-02    rms(broyden)= 0.13535E-02
  rms(prec ) = 0.23832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7010
  0.7010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6465.78394146
  -Hartree energ DENC   =     -1012.91499839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91742013
  PAW double counting   =     15464.74418558   -14612.68113015
  entropy T*S    EENTRO =         0.00600503
  eigenvalues    EBANDS =      -259.50805942
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.72422848 eV

  energy without entropy =     -176.73023351  energy(sigma->0) =     -176.72623016


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




----------------------------------------- Iteration   48(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.3370238E-05  (-0.5943885E-05)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2451082 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6465.78394146
  -Hartree energ DENC   =     -1012.91118801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91752115
  PAW double counting   =     15464.80759381   -14612.74473025
  entropy T*S    EENTRO =         0.00600336
  eigenvalues    EBANDS =      -259.51157188
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.72422511 eV

  energy without entropy =     -176.73022847  energy(sigma->0) =     -176.72622623


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




 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 -36.2420       2 -36.7041       3 -36.5617       4 -36.2876       5 -33.8297
       6 -33.9623       7 -33.7883       8 -34.1078       9 -34.8560      10 -34.9948
      11 -34.6307      12 -34.4618      13 -38.7709      14 -38.7574      15 -38.6003
      16 -38.8310
 
 
 
 E-fermi :   6.2619     XC(G=0): -12.6542     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6993      2.00000
      2     -24.5831      2.00000
      3     -24.5346      2.00000
      4     -24.4625      2.00000
      5     -24.4153      2.00000
      6     -24.3781      2.00000
      7     -24.3518      2.00000
      8     -24.2652      2.00000
      9     -24.2217      2.00000
     10     -24.1346      2.00000
     11     -24.0209      2.00000
     12     -23.8555      2.00000
     13      -1.3871      2.00000
     14       1.2282      2.00000
     15       1.4296      2.00000
     16       1.6507      2.00000
     17       1.7926      2.00000
     18       1.8123      2.00000
     19       1.9366      2.00000
     20       2.1573      2.00000
     21       2.2294      2.00000
     22       2.3864      2.00000
     23       2.4340      2.00000
     24       2.6220      2.00000
     25       2.6770      2.00000
     26       2.8056      2.00000
     27       2.9335      2.00000
     28       3.0461      2.00000
     29       3.1699      2.00000
     30       3.3436      2.00000
     31       3.5055      2.00000
     32       3.5604      2.00000
     33       3.6934      2.00000
     34       3.7155      2.00000
     35       3.8656      2.00000
     36       3.8842      2.00000
     37       4.0319      2.00000
     38       4.0479      2.00000
     39       4.2537      2.00000
     40       4.3320      2.00000
     41       4.3878      2.00000
     42       4.5518      2.00000
     43       4.6479      2.00000
     44       4.7532      2.00000
     45       4.9781      2.00000
     46       5.0721      2.00000
     47       5.1611      2.00000
     48       5.2573      2.00000
     49       5.3009      2.00000
     50       5.3184      2.00000
     51       5.5593      2.00000
     52       5.7631      2.00000
     53       5.9177      2.00000
     54       6.0040      2.00000
     55       6.1303      2.02130
     56       6.2069      1.97869
     57       6.8874     -0.00000
     58       7.0711     -0.00000
     59       7.2062     -0.00000
     60       7.3608     -0.00000
     61       7.3916     -0.00000
     62       7.5860     -0.00000
     63       7.6796     -0.00000
     64       7.7470     -0.00000
     65       7.9012     -0.00000
     66       7.9456     -0.00000
     67       8.0657     -0.00000
     68       8.1505      0.00000
     69       8.3025      0.00000
     70       8.4313      0.00000
     71       8.5148      0.00000
     72       8.7764      0.00000
     73       8.7884      0.00000
     74       9.0379      0.00000
     75       9.1630      0.00000
     76       9.2527      0.00000
     77       9.4097      0.00000
     78       9.4477      0.00000
     79       9.6374      0.00000
     80       9.7063      0.00000
     81       9.7499      0.00000
     82       9.7978      0.00000
     83      10.0096      0.00000
     84      10.0680      0.00000
     85      10.1412      0.00000
     86      10.3450      0.00000
     87      10.4239      0.00000
     88      10.5293      0.00000
     89      10.5603      0.00000
     90      10.6513      0.00000
     91      10.7374      0.00000
     92      10.9281      0.00000
     93      10.9551      0.00000
     94      11.1045      0.00000
     95      11.3585      0.00000
     96      11.4655      0.00000
     97      11.5438      0.00000
     98      11.7144      0.00000
     99      11.8118      0.00000
    100      12.0523      0.00000
    101      12.2343      0.00000
    102      12.3554      0.00000
    103      12.5835      0.00000
    104      12.6884      0.00000
    105      13.1884      0.00000
    106      14.7032      0.00000
    107      15.2869      0.00000
    108      15.9179      0.00000
    109      16.2227      0.00000
    110      16.3231      0.00000
    111      16.5186      0.00000
    112      16.9574      0.00000
    113      17.3185      0.00000
    114      17.4886      0.00000
    115      17.8089      0.00000
    116      17.9857      0.00000
    117      18.1543      0.00000
    118      18.2580      0.00000
    119      18.8554      0.00000
    120      19.1008      0.00000
    121      19.2124      0.00000
    122      19.2741      0.00000
    123      19.5047      0.00000
    124      20.0028      0.00000
    125      20.1223      0.00000
    126      20.1550      0.00000
    127      20.4179      0.00000
    128      20.4650      0.00000
    129      20.5571      0.00000
    130      20.6106      0.00000
    131      20.6455      0.00000
    132      20.8495      0.00000
    133      21.2393      0.00000
    134      21.5285      0.00000
    135      21.5931      0.00000
    136      21.8404      0.00000
    137      22.1380      0.00000
    138      22.2521      0.00000
    139      22.3022      0.00000
    140      22.5980      0.00000
    141      22.8486      0.00000
    142      22.8905      0.00000
    143      23.0504      0.00000
    144      23.0937      0.00000
    145      23.3566      0.00000
    146      23.5089      0.00000
    147      23.9063      0.00000
    148      23.9530      0.00000
    149      24.1454      0.00000
    150      24.4708      0.00000
    151      24.8096      0.00000
    152      24.9751      0.00000
    153      25.1346      0.00000
    154      25.2842      0.00000
    155      25.3817      0.00000
    156      25.6541      0.00000
    157      25.6989      0.00000
    158      25.8429      0.00000
    159      25.8792      0.00000
    160      25.9938      0.00000
    161      26.3651      0.00000
    162      26.7752      0.00000
    163      26.9277      0.00000
    164      26.9711      0.00000
    165      27.3491      0.00000
    166      27.4989      0.00000
    167      27.6827      0.00000
    168      27.7183      0.00000
    169      28.1432      0.00000
    170      28.4366      0.00000
    171      28.4679      0.00000
    172      28.6996      0.00000
    173      28.9461      0.00000
    174      29.1893      0.00000
    175      29.2892      0.00000
    176      29.4613      0.00000
    177      29.5866      0.00000
    178      29.9607      0.00000
    179      30.1254      0.00000
    180      30.1890      0.00000
    181      30.4784      0.00000
    182      30.5875      0.00000
    183      30.8523      0.00000
    184      31.1717      0.00000
    185      31.3168      0.00000
    186      31.4633      0.00000
    187      31.7028      0.00000
    188      31.8875      0.00000
    189      31.9648      0.00000
    190      32.0260      0.00000
    191      32.3595      0.00000
    192      32.5013      0.00000
    193      32.6161      0.00000
    194      32.8740      0.00000
    195      32.9477      0.00000
    196      33.1496      0.00000
    197      33.2313      0.00000
    198      33.4821      0.00000
    199      33.5919      0.00000
    200      33.8375      0.00000
    201      33.9305      0.00000
    202      33.9911      0.00000
    203      34.1944      0.00000
    204      34.3198      0.00000
    205      34.4010      0.00000
    206      34.5274      0.00000
    207      34.6479      0.00000
    208      34.6882      0.00000
    209      34.6930      0.00000
    210      34.9161      0.00000
    211      35.0331      0.00000
    212      35.1114      0.00000
    213      35.4020      0.00000
    214      35.4323      0.00000
    215      35.6316      0.00000
    216      35.6864      0.00000
    217      35.9465      0.00000
    218      36.0825      0.00000
    219      36.2289      0.00000
    220      36.3324      0.00000
    221      36.6710      0.00000
    222      36.7577      0.00000
    223      36.8655      0.00000
    224      36.9652      0.00000
    225      37.0138      0.00000
    226      37.1287      0.00000
    227      37.3864      0.00000
    228      37.5382      0.00000
    229      37.7146      0.00000
    230      37.9099      0.00000
    231      38.0837      0.00000
    232      38.2054      0.00000
    233      38.3857      0.00000
    234      38.4850      0.00000
    235      38.6165      0.00000
    236      38.8130      0.00000
    237      38.9151      0.00000
    238      38.9821      0.00000
    239      39.0660      0.00000
    240      39.2198      0.00000
    241      39.4384      0.00000
    242      39.5625      0.00000
    243      39.7457      0.00000
    244      39.9149      0.00000
    245      39.9499      0.00000
    246      40.2528      0.00000
    247      40.2879      0.00000
    248      40.4423      0.00000
    249      40.5941      0.00000
    250      40.8412      0.00000
    251      40.9391      0.00000
    252      41.0316      0.00000
    253      41.0880      0.00000
    254      41.2204      0.00000
    255      41.3653      0.00000
    256      41.3795      0.00000
    257      41.5098      0.00000
    258      41.5551      0.00000
    259      41.6197      0.00000
    260      41.6875      0.00000
    261      41.6897      0.00000
    262      41.7112      0.00000
    263      41.7275      0.00000
    264      41.7314      0.00000
    265      41.7613      0.00000
    266      41.8097      0.00000
    267      41.8490      0.00000
    268      41.8585      0.00000
    269      41.8774      0.00000
    270      41.8956      0.00000
    271      41.9194      0.00000
    272      41.9538      0.00000
    273      41.9694      0.00000
    274      41.9907      0.00000
    275      42.0308      0.00000
    276      42.0472      0.00000
    277      42.0736      0.00000
    278      42.1103      0.00000
    279      42.1578      0.00000
    280      42.1854      0.00000
    281      42.2327      0.00000
    282      42.2842      0.00000
    283      42.2920      0.00000
    284      42.3327      0.00000
    285      42.4296      0.00000
    286      42.4694      0.00000
    287      42.5161      0.00000
    288      42.5757      0.00000
    289      42.6058      0.00000
    290      42.6799      0.00000
    291      42.8616      0.00000
    292      42.9888      0.00000
    293      43.0300      0.00000
    294      43.1986      0.00000
    295      43.4223      0.00000
    296      43.5625      0.00000
    297      43.6654      0.00000
    298      43.6774      0.00000
    299      43.9268      0.00000
    300      44.2963      0.00000
    301      44.3640      0.00000
    302      44.4266      0.00000
    303      44.6571      0.00000
    304      44.7350      0.00000
    305      45.0674      0.00000
    306      45.1780      0.00000
    307      45.2396      0.00000
    308      45.3502      0.00000
    309      45.5789      0.00000
    310      45.8028      0.00000
    311      45.9726      0.00000
    312      46.0234      0.00000
    313      46.2170      0.00000
    314      46.3469      0.00000
    315      46.5822      0.00000
    316      46.7512      0.00000
    317      46.8253      0.00000
    318      46.9431      0.00000
    319      47.0832      0.00000
    320      47.2431      0.00000
    321      47.3567      0.00000
    322      47.4061      0.00000
    323      47.4555      0.00000
    324      47.5655      0.00000
    325      47.6017      0.00000
    326      47.6547      0.00000
    327      47.6850      0.00000
    328      47.7149      0.00000
    329      47.7180      0.00000
    330      47.8283      0.00000
    331      47.8477      0.00000
    332      47.8758      0.00000
    333      47.9568      0.00000
    334      48.0617      0.00000
    335      48.0813      0.00000
    336      48.1996      0.00000
    337      48.2894      0.00000
    338      48.4847      0.00000
    339      48.5465      0.00000
    340      48.7936      0.00000
    341      49.0285      0.00000
    342      49.1765      0.00000
    343      49.2345      0.00000
    344      49.3301      0.00000
    345      49.6602      0.00000
    346      49.6979      0.00000
    347      49.9573      0.00000
    348      50.0834      0.00000
    349      50.2303      0.00000
    350      50.3273      0.00000
    351      50.5399      0.00000
    352      50.6563      0.00000
    353      50.6876      0.00000
    354      50.9185      0.00000
    355      51.0490      0.00000
    356      51.3152      0.00000
    357      51.5548      0.00000
    358      51.6570      0.00000
    359      51.8072      0.00000
    360      51.9829      0.00000
    361      52.0467      0.00000
    362      52.1507      0.00000
    363      52.3569      0.00000
    364      52.4496      0.00000
    365      52.5976      0.00000
    366      52.8459      0.00000
    367      52.8853      0.00000
    368      52.9796      0.00000
    369      53.1133      0.00000
    370      53.2495      0.00000
    371      53.3776      0.00000
    372      53.4541      0.00000
    373      53.7062      0.00000
    374      53.8445      0.00000
    375      53.8520      0.00000
    376      54.0712      0.00000
    377      54.2198      0.00000
    378      54.2672      0.00000
    379      54.3871      0.00000
    380      54.6454      0.00000
    381      54.7338      0.00000
    382      54.8133      0.00000
    383      55.0335      0.00000
    384      55.2196      0.00000
    385      55.3234      0.00000
    386      55.4166      0.00000
    387      55.6016      0.00000
    388      55.7299      0.00000
    389      55.7976      0.00000
    390      55.9293      0.00000
    391      56.0099      0.00000
    392      56.3861      0.00000
    393      56.3956      0.00000
    394      56.5452      0.00000
    395      56.7983      0.00000
    396      56.9869      0.00000
    397      57.0776      0.00000
    398      57.1542      0.00000
    399      57.3633      0.00000
    400      57.3882      0.00000
    401      57.5676      0.00000
    402      57.6671      0.00000
    403      57.7468      0.00000
    404      57.8876      0.00000
    405      57.9191      0.00000
    406      58.0058      0.00000
    407      58.1887      0.00000
    408      58.4619      0.00000
    409      58.5657      0.00000
    410      58.6182      0.00000
    411      58.6499      0.00000
    412      58.7621      0.00000
    413      58.9841      0.00000
    414      59.1192      0.00000
    415      59.2439      0.00000
    416      59.3135      0.00000
    417      59.4831      0.00000
    418      59.6738      0.00000
    419      59.8713      0.00000
    420      60.0413      0.00000
    421      60.0948      0.00000
    422      60.2195      0.00000
    423      60.3010      0.00000
    424      60.4723      0.00000
    425      60.6447      0.00000
    426      60.7956      0.00000
    427      60.8253      0.00000
    428      60.8946      0.00000
    429      60.9677      0.00000
    430      60.9968      0.00000
    431      61.1661      0.00000
    432      61.4939      0.00000
    433      61.6701      0.00000
    434      61.8408      0.00000
    435      62.0378      0.00000
    436      62.1166      0.00000
    437      62.2380      0.00000
    438      62.3608      0.00000
    439      62.4785      0.00000
    440      62.6750      0.00000
    441      62.8904      0.00000
    442      63.1066      0.00000
    443      63.1997      0.00000
    444      63.3433      0.00000
    445      63.4052      0.00000
    446      63.5341      0.00000
    447      63.6946      0.00000
    448      63.8335      0.00000
    449      63.9373      0.00000
    450      63.9728      0.00000
    451      64.0908      0.00000
    452      64.1724      0.00000
    453      64.3622      0.00000
    454      64.5487      0.00000
    455      64.5755      0.00000
    456      64.7456      0.00000
    457      64.8202      0.00000
    458      64.8837      0.00000
    459      65.1080      0.00000
    460      65.1423      0.00000
    461      65.2643      0.00000
    462      65.3837      0.00000
    463      65.4968      0.00000
    464      65.6888      0.00000
    465      65.7421      0.00000
    466      65.9256      0.00000
    467      66.0584      0.00000
    468      66.1583      0.00000
    469      66.3081      0.00000
    470      66.5111      0.00000
    471      66.6086      0.00000
    472      66.7732      0.00000
    473      67.0154      0.00000
    474      67.1630      0.00000
    475      67.5204      0.00000
    476      67.5725      0.00000
    477      67.7805      0.00000
    478      68.0997      0.00000
    479      68.2959      0.00000
    480      68.5099      0.00000
    481      68.8011      0.00000
    482      68.9501      0.00000
    483      69.2316      0.00000
    484      69.3363      0.00000
    485      69.5534      0.00000
    486      69.6556      0.00000
    487      69.9055      0.00000
    488      70.1702      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
 -7.144   0.010  -0.012  -0.025   0.000  -7.371   0.010  -0.012
  0.010  -7.154  -0.010   0.001   0.018   0.010  -7.380  -0.010
 -0.012  -0.010  -7.164   0.004  -0.005  -0.012  -0.010  -7.391
 -0.025   0.001   0.004  -7.145   0.003  -0.025   0.001   0.004
  0.000   0.018  -0.005   0.003  -7.145   0.000   0.018  -0.005
 -7.371   0.010  -0.012  -0.025   0.000  -7.587   0.010  -0.012
  0.010  -7.380  -0.010   0.001   0.018   0.010  -7.596  -0.010
 -0.012  -0.010  -7.391   0.004  -0.005  -0.012  -0.010  -7.607
 -0.025   0.001   0.004  -7.372   0.003  -0.024   0.001   0.004
  0.000   0.018  -0.005   0.003  -7.371   0.000   0.017  -0.005
 -0.006   0.015   0.003  -0.007  -0.001  -0.006   0.016   0.003
 -0.014   0.030   0.006  -0.014  -0.001  -0.013   0.031   0.006
  0.047  -0.023  -0.036   0.002  -0.048   0.048  -0.023  -0.036
  0.002   0.037  -0.033   0.042  -0.010   0.002   0.037  -0.033
  0.052   0.002  -0.035  -0.043   0.055   0.052   0.002  -0.035
  0.062  -0.032  -0.046   0.002  -0.062   0.062  -0.032  -0.047
  0.002   0.049  -0.045   0.056  -0.012   0.002   0.049  -0.045
  0.067   0.002  -0.045  -0.056   0.071   0.068   0.002  -0.045
 total augmentation occupancy for first ion, spin component:           1
  2.515  -0.159  -0.193   0.347  -0.199  -3.672   0.186   0.254  -0.364   0.196  -0.201   0.014  -0.057  -0.002  -0.049  -0.007
 -0.159   2.442  -0.059   0.300  -0.257   0.188  -3.564   0.058  -0.286   0.260   0.026  -0.017   0.025  -0.132  -0.001   0.006
 -0.193  -0.059   2.610  -0.201   0.032   0.254   0.059  -3.774   0.203   0.020  -0.018  -0.005  -0.015   0.041  -0.049   0.013
  0.347   0.300  -0.201   2.578  -0.079  -0.378  -0.302   0.202  -3.804   0.098   0.148   0.013   0.020  -0.122   0.014  -0.002
 -0.199  -0.257   0.032  -0.079   2.660   0.205   0.268   0.018   0.098  -3.734  -0.134  -0.003   0.036   0.016   0.054   0.002
 -3.672   0.188   0.254  -0.378   0.205   5.707  -0.162  -0.433   0.273  -0.185   0.304  -0.016   0.064   0.018   0.055   0.019
  0.186  -3.564   0.059  -0.302   0.268  -0.162   5.700  -0.001   0.251  -0.370   0.023   0.041  -0.032   0.128   0.013  -0.008
  0.254   0.058  -3.774   0.202   0.018  -0.433  -0.001   5.786  -0.218  -0.111   0.081   0.008   0.009  -0.040   0.028  -0.023
 -0.364  -0.286   0.203  -3.804   0.098   0.273   0.251  -0.218   6.014  -0.229  -0.113  -0.025   0.007   0.077  -0.049   0.001
  0.196   0.260   0.020   0.098  -3.734  -0.185  -0.370  -0.111  -0.229   5.808   0.124  -0.000  -0.066   0.016  -0.011  -0.011
 -0.201   0.026  -0.018   0.148  -0.134   0.304   0.023   0.081  -0.113   0.124   2.157  -0.094  -0.027  -0.026  -0.034   0.011
  0.014  -0.017  -0.005   0.013  -0.003  -0.016   0.041   0.008  -0.025  -0.000  -0.094   0.007  -0.004   0.001   0.001   0.000
 -0.057   0.025  -0.015   0.020   0.036   0.064  -0.032   0.009   0.007  -0.066  -0.027  -0.004   0.287  -0.038  -0.014  -0.032
 -0.002  -0.132   0.041  -0.122   0.016   0.018   0.128  -0.040   0.077   0.016  -0.026   0.001  -0.038   0.293   0.027   0.004
 -0.049  -0.001  -0.049   0.014   0.054   0.055   0.013   0.028  -0.049  -0.011  -0.034   0.001  -0.014   0.027   0.316   0.001
 -0.007   0.006   0.013  -0.002   0.002   0.019  -0.008  -0.023   0.001  -0.011   0.011   0.000  -0.032   0.004   0.001   0.004
 -0.000   0.010   0.004   0.001   0.001  -0.001  -0.004  -0.010   0.013  -0.011  -0.004   0.000   0.005  -0.033  -0.004  -0.000
 -0.012   0.000   0.020   0.019  -0.028   0.029  -0.000  -0.029  -0.034   0.044   0.015  -0.000   0.001  -0.002  -0.032   0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.25
    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
 -----------------------------------------------------------------------------------------------
   0.386E+02 0.111E+03 0.236E+02   -.415E+02 -.113E+03 -.219E+02   0.232E+01 0.113E+01 -.277E+00   -.442E-04 -.233E-02 -.221E-02
   0.270E+02 -.954E+02 0.530E+02   -.263E+02 0.959E+02 -.530E+02   -.451E+00 -.638E-01 0.977E-01   0.173E-02 0.260E-02 -.162E-02
   0.294E+02 -.958E+02 -.152E+02   -.292E+02 0.949E+02 0.150E+02   0.613E+00 0.751E+00 -.110E+00   0.283E-02 0.177E-02 0.157E-02
   -.588E+02 -.961E+02 -.603E+02   0.598E+02 0.977E+02 0.616E+02   -.186E+01 -.514E+00 -.131E+01   -.236E-02 -.550E-04 0.266E-02
   0.415E+02 -.718E+02 0.643E+01   -.416E+02 0.722E+02 -.405E+01   0.431E+00 -.162E+00 -.199E+01   -.268E-02 -.392E-03 -.551E-02
   0.404E+02 -.457E+02 -.204E+02   -.417E+02 0.442E+02 0.218E+02   0.591E+00 0.704E+00 -.134E+01   0.143E-02 -.213E-02 0.819E-02
   -.235E+02 0.157E+03 -.711E+02   0.222E+02 -.158E+03 0.702E+02   0.942E+00 0.201E+00 0.977E+00   -.517E-02 -.540E-02 -.111E-02
   -.382E+02 -.688E+02 0.288E+02   0.397E+02 0.676E+02 -.298E+02   -.699E+00 0.216E+01 0.970E+00   0.214E-02 0.702E-03 -.851E-02
   0.217E+02 0.724E+02 -.308E+02   -.219E+02 -.725E+02 0.310E+02   -.714E+00 0.874E+00 -.426E+00   0.162E-02 -.121E-02 -.166E-03
   0.111E+02 0.143E+02 -.286E+01   -.105E+02 -.149E+02 0.201E+01   0.151E+00 -.824E+00 0.733E+00   0.161E-03 0.864E-03 0.346E-02
   -.281E+02 -.763E+02 0.502E+02   0.289E+02 0.763E+02 -.510E+02   0.871E+00 -.111E+00 -.174E+01   -.151E-02 0.165E-02 -.399E-04
   -.331E+02 0.184E+02 -.358E+02   0.321E+02 -.183E+02 0.355E+02   0.164E+01 0.311E+00 0.756E+00   -.819E-03 0.138E-02 0.253E-02
   -.296E+02 0.735E+02 0.225E+02   0.292E+02 -.728E+02 -.235E+02   -.272E+00 -.165E+01 0.118E+00   0.199E-02 -.142E-02 -.326E-02
   0.172E+02 0.438E+02 0.350E+02   -.166E+02 -.434E+02 -.354E+02   -.111E+01 0.118E+01 -.614E+00   0.242E-02 -.171E-02 0.264E-02
   0.120E+02 -.186E+02 -.110E+02   -.119E+02 0.193E+02 0.121E+02   -.184E+01 -.394E+00 0.157E+01   -.147E-02 0.222E-02 -.259E-02
   -.281E+02 0.748E+02 0.298E+02   0.294E+02 -.743E+02 -.306E+02   -.211E+00 -.509E+00 0.711E+00   -.283E-02 -.198E-02 -.123E-03
 -----------------------------------------------------------------------------------------------
   -.409E+00 -.307E+01 0.188E+01   -.711E-13 -.568E-13 0.107E-13   0.413E+00 0.308E+01 -.188E+01   -.259E-02 -.544E-02 -.409E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.33687      4.39253      5.69121        -0.593210     -1.497929      1.448586
      5.24120      1.71451      5.57013         0.252493      0.392151      0.115529
      4.92867      1.35571      2.39572         0.785593     -0.109863     -0.326288
      2.48359      0.42702      2.65245        -0.858982      1.067326     -0.033533
      0.34197      0.11956      0.32662         0.267600      0.178765      0.384060
      0.19648      6.39877      3.54421        -0.696166     -0.822944      0.091216
      1.95135      4.72271      1.60622        -0.336108     -0.744831      0.101897
      3.69434      6.45137      0.28329         0.879656      0.969846     -0.050251
      5.28996      4.49107      1.74187        -0.909098      0.754369     -0.184434
      0.05470      3.07058      3.53525         0.695649     -1.380650     -0.104291
      2.05599      1.43948      5.20604         1.744951     -0.094887     -2.527099
      3.08744      2.93708      3.14558         0.649018      0.470266      0.437616
      3.71214      3.54719      6.34348        -0.684666     -0.921906     -0.910695
      4.34186      5.42267      4.22762        -0.505700      1.574236     -1.059038
      1.21685      2.43684      0.89160        -1.818306      0.269655      2.651129
      2.04702      4.84724      4.82728         1.127915     -0.096444     -0.039569
 -----------------------------------------------------------------------------------
    total drift:                                0.000639      0.007161     -0.005167


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.72422511 eV

  energy  without entropy=     -176.73022847  energy(sigma->0) =     -176.72622623
 
 d Force = 0.1027125E-01[ 0.113E-02, 0.194E-01]  d Energy = 0.1029350E-01-0.222E-04
 d Force =-0.7521700E+00[-0.841E+00,-0.663E+00]  d Ewald  =-0.7522923E+00 0.122E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9967

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.724225  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.173096 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= 1.989 BETA=-0.993
     LOOP+:  cpu time    3.44: real time    3.45


----------------------------------------- Iteration   49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.37: 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  :  1600
 total energy-change (2. order) :-0.3313702E-02  (-0.3159457E-04)
 number of electron     111.9999992 magnetization 
 augmentation part       25.2448506 magnetization 

 Broyden mixing:
  rms(total) = 0.20396E-02    rms(broyden)= 0.20363E-02
  rms(prec ) = 0.23710E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6465.09611222
  -Hartree energ DENC   =     -1013.72558309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.90448879
  PAW double counting   =     15474.00497600   -14621.92086529
  entropy T*S    EENTRO =         0.00686320
  eigenvalues    EBANDS =      -259.42346246
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.72754218 eV

  energy without entropy =     -176.73440538  energy(sigma->0) =     -176.72982991


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




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

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.1395033E-03  (-0.1807089E-03)
 number of electron     111.9999992 magnetization 
 augmentation part       25.2447344 magnetization 

 Broyden mixing:
  rms(total) = 0.15234E-02    rms(broyden)= 0.15214E-02
  rms(prec ) = 0.21350E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9327
  0.9327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6465.09611222
  -Hartree energ DENC   =     -1013.71672044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.90486736
  PAW double counting   =     15473.88457186   -14621.80085223
  entropy T*S    EENTRO =         0.00689551
  eigenvalues    EBANDS =      -259.43172727
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.72768169 eV

  energy without entropy =     -176.73457720  energy(sigma->0) =     -176.72998019


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




----------------------------------------- Iteration   49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  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    0.59: real time    0.60

 eigenvalue-minimisations  :   755
 total energy-change (2. order) : 0.2270797E-05  (-0.4232852E-05)
 number of electron     111.9999992 magnetization 
 augmentation part       25.2447344 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6465.09611222
  -Hartree energ DENC   =     -1013.72231596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.90461437
  PAW double counting   =     15473.93475591   -14621.85089802
  entropy T*S    EENTRO =         0.00689368
  eigenvalues    EBANDS =      -259.42651890
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.72767941 eV

  energy without entropy =     -176.73457310  energy(sigma->0) =     -176.72997731


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




 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 -36.2474       2 -36.7114       3 -36.5637       4 -36.2821       5 -33.8300
       6 -33.9617       7 -33.7742       8 -34.1081       9 -34.8572      10 -34.9948
      11 -34.6427      12 -34.4636      13 -38.7707      14 -38.7609      15 -38.5968
      16 -38.8215
 
 
 
 E-fermi :   6.2454     XC(G=0): -12.6543     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6968      2.00000
      2     -24.5818      2.00000
      3     -24.5354      2.00000
      4     -24.4585      2.00000
      5     -24.4144      2.00000
      6     -24.3737      2.00000
      7     -24.3479      2.00000
      8     -24.2608      2.00000
      9     -24.2197      2.00000
     10     -24.1341      2.00000
     11     -24.0194      2.00000
     12     -23.8511      2.00000
     13      -1.3878      2.00000
     14       1.2268      2.00000
     15       1.4352      2.00000
     16       1.6441      2.00000
     17       1.7930      2.00000
     18       1.8142      2.00000
     19       1.9388      2.00000
     20       2.1548      2.00000
     21       2.2284      2.00000
     22       2.3812      2.00000
     23       2.4359      2.00000
     24       2.6214      2.00000
     25       2.6798      2.00000
     26       2.8018      2.00000
     27       2.9315      2.00000
     28       3.0495      2.00000
     29       3.1701      2.00000
     30       3.3396      2.00000
     31       3.5111      2.00000
     32       3.5626      2.00000
     33       3.6934      2.00000
     34       3.7221      2.00000
     35       3.8722      2.00000
     36       3.8952      2.00000
     37       4.0282      2.00000
     38       4.0593      2.00000
     39       4.2480      2.00000
     40       4.3386      2.00000
     41       4.3928      2.00000
     42       4.5530      2.00000
     43       4.6396      2.00000
     44       4.7472      2.00000
     45       4.9814      2.00000
     46       5.0714      2.00000
     47       5.1614      2.00000
     48       5.2600      2.00000
     49       5.3003      2.00000
     50       5.3200      2.00000
     51       5.5565      2.00000
     52       5.7641      2.00000
     53       5.9249      2.00000
     54       6.0023      2.00001
     55       6.1255      2.03378
     56       6.1921      1.96621
     57       6.8881     -0.00000
     58       7.0803     -0.00000
     59       7.2038     -0.00000
     60       7.3524     -0.00000
     61       7.3817     -0.00000
     62       7.5746     -0.00000
     63       7.6707     -0.00000
     64       7.7477     -0.00000
     65       7.8902     -0.00000
     66       7.9532     -0.00000
     67       8.0557     -0.00000
     68       8.1466      0.00000
     69       8.3117      0.00000
     70       8.4230      0.00000
     71       8.5232      0.00000
     72       8.7725      0.00000
     73       8.7965      0.00000
     74       9.0293      0.00000
     75       9.1702      0.00000
     76       9.2515      0.00000
     77       9.3961      0.00000
     78       9.4481      0.00000
     79       9.6380      0.00000
     80       9.7135      0.00000
     81       9.7530      0.00000
     82       9.8022      0.00000
     83      10.0088      0.00000
     84      10.0852      0.00000
     85      10.1496      0.00000
     86      10.3508      0.00000
     87      10.4222      0.00000
     88      10.5313      0.00000
     89      10.5676      0.00000
     90      10.6521      0.00000
     91      10.7243      0.00000
     92      10.9240      0.00000
     93      10.9572      0.00000
     94      11.0910      0.00000
     95      11.3730      0.00000
     96      11.4554      0.00000
     97      11.5407      0.00000
     98      11.7230      0.00000
     99      11.8068      0.00000
    100      12.0467      0.00000
    101      12.2325      0.00000
    102      12.3565      0.00000
    103      12.5880      0.00000
    104      12.6931      0.00000
    105      13.1827      0.00000
    106      14.7059      0.00000
    107      15.2940      0.00000
    108      15.9243      0.00000
    109      16.2268      0.00000
    110      16.3223      0.00000
    111      16.5143      0.00000
    112      16.9614      0.00000
    113      17.3028      0.00000
    114      17.4962      0.00000
    115      17.8146      0.00000
    116      17.9911      0.00000
    117      18.1708      0.00000
    118      18.2536      0.00000
    119      18.8428      0.00000
    120      19.1128      0.00000
    121      19.2133      0.00000
    122      19.2598      0.00000
    123      19.4844      0.00000
    124      20.0028      0.00000
    125      20.1147      0.00000
    126      20.1522      0.00000
    127      20.4053      0.00000
    128      20.4584      0.00000
    129      20.5646      0.00000
    130      20.6040      0.00000
    131      20.6467      0.00000
    132      20.8589      0.00000
    133      21.2434      0.00000
    134      21.5285      0.00000
    135      21.5912      0.00000
    136      21.8432      0.00000
    137      22.1356      0.00000
    138      22.2295      0.00000
    139      22.3050      0.00000
    140      22.6088      0.00000
    141      22.8415      0.00000
    142      22.8820      0.00000
    143      23.0717      0.00000
    144      23.0904      0.00000
    145      23.3707      0.00000
    146      23.5154      0.00000
    147      23.9207      0.00000
    148      23.9484      0.00000
    149      24.1374      0.00000
    150      24.4824      0.00000
    151      24.8090      0.00000
    152      24.9668      0.00000
    153      25.1494      0.00000
    154      25.2613      0.00000
    155      25.3772      0.00000
    156      25.6592      0.00000
    157      25.7102      0.00000
    158      25.8503      0.00000
    159      25.8649      0.00000
    160      25.9991      0.00000
    161      26.3562      0.00000
    162      26.7794      0.00000
    163      26.9113      0.00000
    164      26.9765      0.00000
    165      27.3674      0.00000
    166      27.4978      0.00000
    167      27.6618      0.00000
    168      27.7379      0.00000
    169      28.1444      0.00000
    170      28.4244      0.00000
    171      28.4658      0.00000
    172      28.7067      0.00000
    173      28.9270      0.00000
    174      29.1857      0.00000
    175      29.3014      0.00000
    176      29.4699      0.00000
    177      29.5916      0.00000
    178      29.9574      0.00000
    179      30.1123      0.00000
    180      30.1742      0.00000
    181      30.4670      0.00000
    182      30.5722      0.00000
    183      30.8260      0.00000
    184      31.1929      0.00000
    185      31.3040      0.00000
    186      31.4665      0.00000
    187      31.6720      0.00000
    188      31.8885      0.00000
    189      31.9681      0.00000
    190      32.0329      0.00000
    191      32.3668      0.00000
    192      32.4882      0.00000
    193      32.6201      0.00000
    194      32.8893      0.00000
    195      32.9524      0.00000
    196      33.1652      0.00000
    197      33.2457      0.00000
    198      33.4784      0.00000
    199      33.5980      0.00000
    200      33.8317      0.00000
    201      33.9354      0.00000
    202      33.9961      0.00000
    203      34.1909      0.00000
    204      34.3175      0.00000
    205      34.3785      0.00000
    206      34.5195      0.00000
    207      34.6530      0.00000
    208      34.6797      0.00000
    209      34.6834      0.00000
    210      34.9000      0.00000
    211      35.0488      0.00000
    212      35.1158      0.00000
    213      35.4151      0.00000
    214      35.4396      0.00000
    215      35.6152      0.00000
    216      35.6809      0.00000
    217      35.9312      0.00000
    218      36.0848      0.00000
    219      36.2293      0.00000
    220      36.3292      0.00000
    221      36.6793      0.00000
    222      36.7593      0.00000
    223      36.8534      0.00000
    224      36.9643      0.00000
    225      37.0253      0.00000
    226      37.1060      0.00000
    227      37.3779      0.00000
    228      37.5403      0.00000
    229      37.7323      0.00000
    230      37.9166      0.00000
    231      38.1059      0.00000
    232      38.2222      0.00000
    233      38.3820      0.00000
    234      38.4754      0.00000
    235      38.6184      0.00000
    236      38.8098      0.00000
    237      38.9136      0.00000
    238      38.9726      0.00000
    239      39.0742      0.00000
    240      39.2352      0.00000
    241      39.4282      0.00000
    242      39.5453      0.00000
    243      39.7434      0.00000
    244      39.9149      0.00000
    245      39.9547      0.00000
    246      40.2430      0.00000
    247      40.2983      0.00000
    248      40.4193      0.00000
    249      40.5851      0.00000
    250      40.8725      0.00000
    251      40.9492      0.00000
    252      41.0146      0.00000
    253      41.0920      0.00000
    254      41.2179      0.00000
    255      41.3679      0.00000
    256      41.4047      0.00000
    257      41.5131      0.00000
    258      41.5378      0.00000
    259      41.6242      0.00000
    260      41.6896      0.00000
    261      41.6899      0.00000
    262      41.7103      0.00000
    263      41.7273      0.00000
    264      41.7350      0.00000
    265      41.7659      0.00000
    266      41.8118      0.00000
    267      41.8505      0.00000
    268      41.8616      0.00000
    269      41.8787      0.00000
    270      41.8985      0.00000
    271      41.9195      0.00000
    272      41.9543      0.00000
    273      41.9701      0.00000
    274      41.9901      0.00000
    275      42.0341      0.00000
    276      42.0494      0.00000
    277      42.0688      0.00000
    278      42.1088      0.00000
    279      42.1571      0.00000
    280      42.1871      0.00000
    281      42.2304      0.00000
    282      42.2779      0.00000
    283      42.2924      0.00000
    284      42.3445      0.00000
    285      42.4228      0.00000
    286      42.4697      0.00000
    287      42.5177      0.00000
    288      42.5729      0.00000
    289      42.6075      0.00000
    290      42.6760      0.00000
    291      42.8572      0.00000
    292      42.9966      0.00000
    293      43.0227      0.00000
    294      43.1829      0.00000
    295      43.4395      0.00000
    296      43.5754      0.00000
    297      43.6646      0.00000
    298      43.6767      0.00000
    299      43.9387      0.00000
    300      44.2916      0.00000
    301      44.3610      0.00000
    302      44.4336      0.00000
    303      44.6529      0.00000
    304      44.7481      0.00000
    305      45.0796      0.00000
    306      45.2008      0.00000
    307      45.2385      0.00000
    308      45.3657      0.00000
    309      45.5718      0.00000
    310      45.8069      0.00000
    311      45.9578      0.00000
    312      46.0309      0.00000
    313      46.2139      0.00000
    314      46.3498      0.00000
    315      46.5795      0.00000
    316      46.7563      0.00000
    317      46.8330      0.00000
    318      46.9588      0.00000
    319      47.0898      0.00000
    320      47.2445      0.00000
    321      47.3470      0.00000
    322      47.3896      0.00000
    323      47.4581      0.00000
    324      47.5636      0.00000
    325      47.5982      0.00000
    326      47.6596      0.00000
    327      47.6764      0.00000
    328      47.7122      0.00000
    329      47.7192      0.00000
    330      47.8301      0.00000
    331      47.8507      0.00000
    332      47.8728      0.00000
    333      47.9514      0.00000
    334      48.0628      0.00000
    335      48.0848      0.00000
    336      48.1994      0.00000
    337      48.2820      0.00000
    338      48.4783      0.00000
    339      48.5436      0.00000
    340      48.7820      0.00000
    341      49.0300      0.00000
    342      49.1871      0.00000
    343      49.2223      0.00000
    344      49.3412      0.00000
    345      49.6445      0.00000
    346      49.6780      0.00000
    347      49.9650      0.00000
    348      50.0863      0.00000
    349      50.2153      0.00000
    350      50.3467      0.00000
    351      50.5342      0.00000
    352      50.6471      0.00000
    353      50.6583      0.00000
    354      50.9200      0.00000
    355      51.0428      0.00000
    356      51.3213      0.00000
    357      51.5411      0.00000
    358      51.6758      0.00000
    359      51.8097      0.00000
    360      51.9576      0.00000
    361      52.0218      0.00000
    362      52.1379      0.00000
    363      52.3688      0.00000
    364      52.4440      0.00000
    365      52.6083      0.00000
    366      52.8474      0.00000
    367      52.9069      0.00000
    368      52.9746      0.00000
    369      53.0941      0.00000
    370      53.2535      0.00000
    371      53.3944      0.00000
    372      53.4470      0.00000
    373      53.7186      0.00000
    374      53.8323      0.00000
    375      53.8659      0.00000
    376      54.0568      0.00000
    377      54.2205      0.00000
    378      54.2793      0.00000
    379      54.3850      0.00000
    380      54.6496      0.00000
    381      54.7357      0.00000
    382      54.8146      0.00000
    383      55.0197      0.00000
    384      55.2052      0.00000
    385      55.3180      0.00000
    386      55.4300      0.00000
    387      55.6056      0.00000
    388      55.7336      0.00000
    389      55.7925      0.00000
    390      55.9592      0.00000
    391      56.0097      0.00000
    392      56.3777      0.00000
    393      56.3857      0.00000
    394      56.5596      0.00000
    395      56.7919      0.00000
    396      56.9818      0.00000
    397      57.0668      0.00000
    398      57.1728      0.00000
    399      57.3622      0.00000
    400      57.3896      0.00000
    401      57.5642      0.00000
    402      57.6749      0.00000
    403      57.7543      0.00000
    404      57.8699      0.00000
    405      57.9233      0.00000
    406      58.0093      0.00000
    407      58.1671      0.00000
    408      58.4535      0.00000
    409      58.5569      0.00000
    410      58.6256      0.00000
    411      58.6608      0.00000
    412      58.7758      0.00000
    413      58.9861      0.00000
    414      59.0992      0.00000
    415      59.2180      0.00000
    416      59.3300      0.00000
    417      59.4948      0.00000
    418      59.6848      0.00000
    419      59.8597      0.00000
    420      60.0523      0.00000
    421      60.0980      0.00000
    422      60.2335      0.00000
    423      60.3031      0.00000
    424      60.4866      0.00000
    425      60.6707      0.00000
    426      60.7939      0.00000
    427      60.8051      0.00000
    428      60.8991      0.00000
    429      60.9579      0.00000
    430      60.9959      0.00000
    431      61.1641      0.00000
    432      61.4916      0.00000
    433      61.6684      0.00000
    434      61.8321      0.00000
    435      62.0330      0.00000
    436      62.1291      0.00000
    437      62.2350      0.00000
    438      62.3652      0.00000
    439      62.4779      0.00000
    440      62.6822      0.00000
    441      62.9037      0.00000
    442      63.1118      0.00000
    443      63.2006      0.00000
    444      63.3373      0.00000
    445      63.4196      0.00000
    446      63.5419      0.00000
    447      63.6909      0.00000
    448      63.8397      0.00000
    449      63.9392      0.00000
    450      63.9794      0.00000
    451      64.1049      0.00000
    452      64.1681      0.00000
    453      64.3617      0.00000
    454      64.5543      0.00000
    455      64.6089      0.00000
    456      64.7430      0.00000
    457      64.8313      0.00000
    458      64.8841      0.00000
    459      65.1154      0.00000
    460      65.1395      0.00000
    461      65.2609      0.00000
    462      65.3855      0.00000
    463      65.4795      0.00000
    464      65.6841      0.00000
    465      65.7377      0.00000
    466      65.9267      0.00000
    467      66.0596      0.00000
    468      66.1606      0.00000
    469      66.3051      0.00000
    470      66.5166      0.00000
    471      66.6103      0.00000
    472      66.7811      0.00000
    473      67.0291      0.00000
    474      67.1476      0.00000
    475      67.5218      0.00000
    476      67.5593      0.00000
    477      67.7809      0.00000
    478      68.0954      0.00000
    479      68.2992      0.00000
    480      68.4989      0.00000
    481      68.7574      0.00000
    482      68.9488      0.00000
    483      69.2002      0.00000
    484      69.3387      0.00000
    485      69.6050      0.00000
    486      69.7515      0.00000
    487      69.8956      0.00000
    488      70.1504      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.145   0.010  -0.012  -0.025   0.001  -7.372   0.010  -0.012
  0.010  -7.155  -0.010   0.001   0.018   0.010  -7.382  -0.010
 -0.012  -0.010  -7.166   0.003  -0.005  -0.012  -0.010  -7.392
 -0.025   0.001   0.003  -7.147   0.003  -0.025   0.001   0.003
  0.001   0.018  -0.005   0.003  -7.146   0.001   0.018  -0.005
 -7.372   0.010  -0.012  -0.025   0.001  -7.588   0.010  -0.012
  0.010  -7.382  -0.010   0.001   0.018   0.010  -7.598  -0.010
 -0.012  -0.010  -7.392   0.003  -0.005  -0.012  -0.010  -7.608
 -0.025   0.001   0.003  -7.373   0.003  -0.025   0.001   0.003
  0.001   0.018  -0.005   0.003  -7.372   0.001   0.018  -0.005
 -0.006   0.016   0.003  -0.007  -0.001  -0.006   0.016   0.003
 -0.013   0.031   0.007  -0.014  -0.001  -0.013   0.031   0.006
  0.046  -0.023  -0.035   0.002  -0.047   0.046  -0.023  -0.036
  0.002   0.036  -0.032   0.040  -0.010   0.002   0.036  -0.032
  0.051   0.002  -0.034  -0.042   0.054   0.051   0.002  -0.034
  0.060  -0.031  -0.045   0.002  -0.061   0.060  -0.031  -0.046
  0.002   0.048  -0.044   0.053  -0.012   0.002   0.048  -0.044
  0.066   0.002  -0.043  -0.055   0.069   0.066   0.002  -0.044
 total augmentation occupancy for first ion, spin component:           1
  2.485  -0.166  -0.184   0.334  -0.192  -3.635   0.193   0.243  -0.348   0.189  -0.200   0.014  -0.056  -0.002  -0.048  -0.006
 -0.166   2.431  -0.056   0.299  -0.250   0.195  -3.556   0.054  -0.285   0.252   0.030  -0.017   0.024  -0.128   0.001   0.006
 -0.184  -0.056   2.599  -0.192   0.030   0.243   0.055  -3.760   0.191   0.025  -0.024  -0.005  -0.014   0.039  -0.052   0.012
  0.334   0.299  -0.192   2.561  -0.085  -0.362  -0.302   0.190  -3.782   0.104   0.151   0.012   0.022  -0.122   0.015  -0.002
 -0.192  -0.250   0.030  -0.085   2.637   0.198   0.261   0.022   0.105  -3.704  -0.136  -0.002   0.034   0.018   0.054   0.002
 -3.635   0.195   0.243  -0.362   0.198   5.661  -0.168  -0.421   0.254  -0.177   0.301  -0.016   0.062   0.016   0.054   0.018
  0.193  -3.556   0.055  -0.302   0.261  -0.168   5.691   0.002   0.248  -0.360   0.016   0.042  -0.031   0.126   0.011  -0.008
  0.243   0.054  -3.760   0.190   0.022  -0.421   0.002   5.770  -0.205  -0.116   0.088   0.009   0.010  -0.036   0.029  -0.023
 -0.348  -0.285   0.191  -3.782   0.105   0.254   0.248  -0.205   5.986  -0.236  -0.114  -0.024   0.005   0.077  -0.048   0.001
  0.189   0.252   0.025   0.104  -3.704  -0.177  -0.360  -0.116  -0.236   5.771   0.124  -0.001  -0.063   0.014  -0.011  -0.011
 -0.200   0.030  -0.024   0.151  -0.136   0.301   0.016   0.088  -0.114   0.124   2.156  -0.094  -0.025  -0.024  -0.034   0.011
  0.014  -0.017  -0.005   0.012  -0.002  -0.016   0.042   0.009  -0.024  -0.001  -0.094   0.007  -0.004   0.001   0.001   0.000
 -0.056   0.024  -0.014   0.022   0.034   0.062  -0.031   0.010   0.005  -0.063  -0.025  -0.004   0.285  -0.039  -0.014  -0.032
 -0.002  -0.128   0.039  -0.122   0.018   0.016   0.126  -0.036   0.077   0.014  -0.024   0.001  -0.039   0.293   0.027   0.004
 -0.048   0.001  -0.052   0.015   0.054   0.054   0.011   0.029  -0.048  -0.011  -0.034   0.001  -0.014   0.027   0.316   0.001
 -0.006   0.006   0.012  -0.002   0.002   0.018  -0.008  -0.023   0.001  -0.011   0.011   0.000  -0.032   0.004   0.001   0.004
 -0.000   0.010   0.004   0.002   0.001  -0.001  -0.004  -0.011   0.012  -0.010  -0.004   0.000   0.005  -0.033  -0.004  -0.000
 -0.012  -0.000   0.019   0.019  -0.027   0.028   0.000  -0.029  -0.033   0.042   0.014  -0.000   0.001  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.387E+02 0.110E+03 0.242E+02   -.415E+02 -.113E+03 -.225E+02   0.226E+01 0.108E+01 -.295E+00   0.110E-02 0.392E-02 0.169E-02
   0.275E+02 -.953E+02 0.538E+02   -.268E+02 0.958E+02 -.538E+02   -.464E+00 -.583E-01 0.116E+00   -.300E-02 -.302E-02 0.222E-02
   0.294E+02 -.942E+02 -.166E+02   -.292E+02 0.933E+02 0.165E+02   0.626E+00 0.693E+00 -.941E-01   -.415E-02 -.331E-02 -.257E-02
   -.608E+02 -.975E+02 -.613E+02   0.619E+02 0.992E+02 0.626E+02   -.183E+01 -.578E+00 -.127E+01   0.232E-02 -.122E-02 -.231E-02
   0.424E+02 -.717E+02 0.680E+01   -.425E+02 0.721E+02 -.453E+01   0.427E+00 -.164E+00 -.198E+01   0.587E-02 -.122E-02 0.689E-02
   0.440E+02 -.462E+02 -.202E+02   -.458E+02 0.448E+02 0.215E+02   0.798E+00 0.678E+00 -.137E+01   0.499E-02 0.203E-02 -.113E-01
   -.248E+02 0.157E+03 -.693E+02   0.235E+02 -.158E+03 0.683E+02   0.968E+00 0.168E+00 0.104E+01   0.748E-02 0.855E-02 0.235E-02
   -.387E+02 -.683E+02 0.292E+02   0.402E+02 0.671E+02 -.303E+02   -.700E+00 0.218E+01 0.976E+00   -.673E-02 -.267E-02 0.104E-01
   0.226E+02 0.717E+02 -.318E+02   -.228E+02 -.718E+02 0.321E+02   -.810E+00 0.885E+00 -.289E+00   -.260E-02 0.216E-02 0.701E-03
   0.119E+02 0.141E+02 -.386E+01   -.114E+02 -.147E+02 0.303E+01   0.106E+00 -.768E+00 0.772E+00   0.103E-02 -.726E-03 -.380E-02
   -.285E+02 -.763E+02 0.507E+02   0.294E+02 0.763E+02 -.516E+02   0.858E+00 -.112E+00 -.173E+01   0.203E-02 -.272E-02 -.175E-03
   -.341E+02 0.201E+02 -.362E+02   0.331E+02 -.201E+02 0.359E+02   0.166E+01 0.242E+00 0.709E+00   -.141E-03 -.146E-02 -.223E-02
   -.298E+02 0.731E+02 0.229E+02   0.294E+02 -.724E+02 -.239E+02   -.265E+00 -.160E+01 0.607E-01   -.327E-02 0.231E-02 0.274E-02
   0.156E+02 0.429E+02 0.356E+02   -.148E+02 -.424E+02 -.361E+02   -.106E+01 0.125E+01 -.629E+00   -.535E-02 0.235E-02 -.280E-02
   0.123E+02 -.170E+02 -.101E+02   -.123E+02 0.175E+02 0.112E+02   -.183E+01 -.399E+00 0.152E+01   0.422E-02 -.308E-02 0.362E-02
   -.284E+02 0.748E+02 0.278E+02   0.296E+02 -.744E+02 -.285E+02   -.161E+00 -.580E+00 0.833E+00   0.389E-02 0.315E-02 -.146E-02
 -----------------------------------------------------------------------------------------------
   -.588E+00 -.291E+01 0.163E+01   0.568E-13 -.426E-13 -.426E-13   0.580E+00 0.292E+01 -.164E+01   0.768E-02 0.502E-02 0.403E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.33689      4.38911      5.69102        -0.561503     -1.485607      1.417999
      5.24225      1.71188      5.56740         0.255439      0.452840      0.139736
      4.92875      1.36108      2.39556         0.856143     -0.228061     -0.216611
      2.47705      0.42175      2.64293        -0.729891      1.194455      0.104363
      0.34041      0.12069      0.33218         0.266423      0.169064      0.297029
      0.20504      6.39505      3.55248        -1.010229     -0.722414     -0.085154
      1.94759      4.71990      1.60638        -0.290079     -0.655132      0.082224
      3.69366      6.45550      0.28547         0.874196      0.909438     -0.114728
      5.29392      4.49034      1.73338        -0.971441      0.743141      0.000898
      0.06007      3.06688      3.53053         0.649422     -1.326718     -0.061853
      2.05357      1.44086      5.21147         1.726365     -0.080044     -2.565584
      3.08452      2.94309      3.14725         0.688703      0.264019      0.405104
      3.71076      3.54570      6.34806        -0.654607     -0.901945     -1.000844
      4.33879      5.41732      4.22933        -0.300502      1.689611     -1.134984
      1.21488      2.44175      0.89658        -1.837715      0.184058      2.574705
      2.05105      4.85000      4.82052         1.038043     -0.197500      0.153600
 -----------------------------------------------------------------------------------
    total drift:                               -0.001232      0.009203     -0.004102


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.72767941 eV

  energy  without entropy=     -176.73457310  energy(sigma->0) =     -176.72997731
 
 d Force = 0.3413509E-02[-0.566E-02, 0.125E-01]  d Energy = 0.3454305E-02-0.408E-04
 d Force =-0.6877192E+00[-0.775E+00,-0.600E+00]  d Ewald  =-0.6878292E+00 0.110E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9989

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.727679  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.176550 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time    3.42: real time    3.43


----------------------------------------- Iteration   50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.35: 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    1.39: real time    1.40

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.3436756E-02  (-0.3313675E-04)
 number of electron     111.9999987 magnetization 
 augmentation part       25.2446561 magnetization 

 Broyden mixing:
  rms(total) = 0.16997E-02    rms(broyden)= 0.16946E-02
  rms(prec ) = 0.21298E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6464.48237167
  -Hartree energ DENC   =     -1014.43851997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.89164112
  PAW double counting   =     15483.67655337   -14631.57194988
  entropy T*S    EENTRO =         0.00795804
  eigenvalues    EBANDS =      -259.35540417
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.72424493 eV

  energy without entropy =     -176.73220297  energy(sigma->0) =     -176.72689761


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




----------------------------------------- Iteration   50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1785394E-03  (-0.2218799E-03)
 number of electron     111.9999987 magnetization 
 augmentation part       25.2446638 magnetization 

 Broyden mixing:
  rms(total) = 0.13982E-02    rms(broyden)= 0.13958E-02
  rms(prec ) = 0.19539E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7091
  0.7091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6464.48237167
  -Hartree energ DENC   =     -1014.43374401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.89191488
  PAW double counting   =     15483.30204744   -14631.19739448
  entropy T*S    EENTRO =         0.00797763
  eigenvalues    EBANDS =      -259.36015396
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.72442347 eV

  energy without entropy =     -176.73240110  energy(sigma->0) =     -176.72708268


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




----------------------------------------- Iteration   50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  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    0.60: real time    0.60

 eigenvalue-minimisations  :   775
 total energy-change (2. order) : 0.2198973E-05  (-0.4616570E-05)
 number of electron     111.9999987 magnetization 
 augmentation part       25.2446638 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6464.48237167
  -Hartree energ DENC   =     -1014.43630632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.89181249
  PAW double counting   =     15483.22762271   -14631.12283643
  entropy T*S    EENTRO =         0.00797862
  eigenvalues    EBANDS =      -259.35782616
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.72442127 eV

  energy without entropy =     -176.73239989  energy(sigma->0) =     -176.72708081


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




 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 -36.2517       2 -36.7175       3 -36.5656       4 -36.2771       5 -33.8316
       6 -33.9591       7 -33.7606       8 -34.1098       9 -34.8582      10 -34.9939
      11 -34.6568      12 -34.4664      13 -38.7706      14 -38.7637      15 -38.5932
      16 -38.8119
 
 
 
 E-fermi :   6.2273     XC(G=0): -12.6543     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6953      2.00000
      2     -24.5806      2.00000
      3     -24.5362      2.00000
      4     -24.4552      2.00000
      5     -24.4143      2.00000
      6     -24.3689      2.00000
      7     -24.3430      2.00000
      8     -24.2563      2.00000
      9     -24.2172      2.00000
     10     -24.1347      2.00000
     11     -24.0190      2.00000
     12     -23.8475      2.00000
     13      -1.3883      2.00000
     14       1.2255      2.00000
     15       1.4410      2.00000
     16       1.6374      2.00000
     17       1.7925      2.00000
     18       1.8164      2.00000
     19       1.9408      2.00000
     20       2.1521      2.00000
     21       2.2272      2.00000
     22       2.3757      2.00000
     23       2.4371      2.00000
     24       2.6207      2.00000
     25       2.6824      2.00000
     26       2.7983      2.00000
     27       2.9301      2.00000
     28       3.0529      2.00000
     29       3.1704      2.00000
     30       3.3355      2.00000
     31       3.5158      2.00000
     32       3.5639      2.00000
     33       3.6930      2.00000
     34       3.7294      2.00000
     35       3.8760      2.00000
     36       3.9058      2.00000
     37       4.0256      2.00000
     38       4.0713      2.00000
     39       4.2423      2.00000
     40       4.3456      2.00000
     41       4.3976      2.00000
     42       4.5539      2.00000
     43       4.6317      2.00000
     44       4.7412      2.00000
     45       4.9842      2.00000
     46       5.0690      2.00000
     47       5.1630      2.00000
     48       5.2625      2.00000
     49       5.3000      2.00000
     50       5.3235      2.00000
     51       5.5542      2.00000
     52       5.7654      2.00000
     53       5.9315      2.00000
     54       5.9998      2.00003
     55       6.1211      2.05160
     56       6.1760      1.94837
     57       6.8882     -0.00000
     58       7.0892     -0.00000
     59       7.2001     -0.00000
     60       7.3456     -0.00000
     61       7.3706     -0.00000
     62       7.5625     -0.00000
     63       7.6622     -0.00000
     64       7.7491     -0.00000
     65       7.8794     -0.00000
     66       7.9606     -0.00000
     67       8.0456     -0.00000
     68       8.1440      0.00000
     69       8.3216      0.00000
     70       8.4139      0.00000
     71       8.5314      0.00000
     72       8.7676      0.00000
     73       8.8056      0.00000
     74       9.0215      0.00000
     75       9.1782      0.00000
     76       9.2493      0.00000
     77       9.3823      0.00000
     78       9.4469      0.00000
     79       9.6402      0.00000
     80       9.7206      0.00000
     81       9.7550      0.00000
     82       9.8082      0.00000
     83      10.0073      0.00000
     84      10.0996      0.00000
     85      10.1591      0.00000
     86      10.3564      0.00000
     87      10.4197      0.00000
     88      10.5333      0.00000
     89      10.5761      0.00000
     90      10.6543      0.00000
     91      10.7115      0.00000
     92      10.9200      0.00000
     93      10.9598      0.00000
     94      11.0779      0.00000
     95      11.3878      0.00000
     96      11.4452      0.00000
     97      11.5373      0.00000
     98      11.7314      0.00000
     99      11.8019      0.00000
    100      12.0410      0.00000
    101      12.2308      0.00000
    102      12.3578      0.00000
    103      12.5924      0.00000
    104      12.7003      0.00000
    105      13.1772      0.00000
    106      14.7085      0.00000
    107      15.3002      0.00000
    108      15.9294      0.00000
    109      16.2302      0.00000
    110      16.3224      0.00000
    111      16.5093      0.00000
    112      16.9650      0.00000
    113      17.2862      0.00000
    114      17.5020      0.00000
    115      17.8201      0.00000
    116      17.9961      0.00000
    117      18.1871      0.00000
    118      18.2508      0.00000
    119      18.8315      0.00000
    120      19.1199      0.00000
    121      19.2164      0.00000
    122      19.2488      0.00000
    123      19.4643      0.00000
    124      20.0036      0.00000
    125      20.1056      0.00000
    126      20.1503      0.00000
    127      20.3896      0.00000
    128      20.4505      0.00000
    129      20.5652      0.00000
    130      20.5988      0.00000
    131      20.6539      0.00000
    132      20.8674      0.00000
    133      21.2488      0.00000
    134      21.5274      0.00000
    135      21.5921      0.00000
    136      21.8471      0.00000
    137      22.1337      0.00000
    138      22.2070      0.00000
    139      22.3075      0.00000
    140      22.6184      0.00000
    141      22.8344      0.00000
    142      22.8724      0.00000
    143      23.0705      0.00000
    144      23.1102      0.00000
    145      23.3852      0.00000
    146      23.5230      0.00000
    147      23.9303      0.00000
    148      23.9467      0.00000
    149      24.1296      0.00000
    150      24.4948      0.00000
    151      24.8102      0.00000
    152      24.9560      0.00000
    153      25.1618      0.00000
    154      25.2394      0.00000
    155      25.3713      0.00000
    156      25.6630      0.00000
    157      25.7180      0.00000
    158      25.8367      0.00000
    159      25.8776      0.00000
    160      26.0063      0.00000
    161      26.3488      0.00000
    162      26.7839      0.00000
    163      26.8916      0.00000
    164      26.9860      0.00000
    165      27.3837      0.00000
    166      27.4974      0.00000
    167      27.6432      0.00000
    168      27.7609      0.00000
    169      28.1476      0.00000
    170      28.4117      0.00000
    171      28.4636      0.00000
    172      28.7118      0.00000
    173      28.9078      0.00000
    174      29.1808      0.00000
    175      29.3143      0.00000
    176      29.4782      0.00000
    177      29.5968      0.00000
    178      29.9541      0.00000
    179      30.0888      0.00000
    180      30.1682      0.00000
    181      30.4553      0.00000
    182      30.5581      0.00000
    183      30.8010      0.00000
    184      31.2070      0.00000
    185      31.2953      0.00000
    186      31.4674      0.00000
    187      31.6393      0.00000
    188      31.8856      0.00000
    189      31.9750      0.00000
    190      32.0407      0.00000
    191      32.3740      0.00000
    192      32.4746      0.00000
    193      32.6267      0.00000
    194      32.9019      0.00000
    195      32.9636      0.00000
    196      33.1799      0.00000
    197      33.2614      0.00000
    198      33.4726      0.00000
    199      33.6026      0.00000
    200      33.8264      0.00000
    201      33.9413      0.00000
    202      34.0014      0.00000
    203      34.1869      0.00000
    204      34.3153      0.00000
    205      34.3546      0.00000
    206      34.5132      0.00000
    207      34.6496      0.00000
    208      34.6741      0.00000
    209      34.6791      0.00000
    210      34.8816      0.00000
    211      35.0596      0.00000
    212      35.1269      0.00000
    213      35.4267      0.00000
    214      35.4504      0.00000
    215      35.5959      0.00000
    216      35.6764      0.00000
    217      35.9212      0.00000
    218      36.0868      0.00000
    219      36.2270      0.00000
    220      36.3271      0.00000
    221      36.6852      0.00000
    222      36.7600      0.00000
    223      36.8382      0.00000
    224      36.9639      0.00000
    225      37.0281      0.00000
    226      37.0979      0.00000
    227      37.3695      0.00000
    228      37.5442      0.00000
    229      37.7502      0.00000
    230      37.9247      0.00000
    231      38.1277      0.00000
    232      38.2392      0.00000
    233      38.3777      0.00000
    234      38.4670      0.00000
    235      38.6205      0.00000
    236      38.8071      0.00000
    237      38.9132      0.00000
    238      38.9625      0.00000
    239      39.0846      0.00000
    240      39.2455      0.00000
    241      39.4193      0.00000
    242      39.5281      0.00000
    243      39.7433      0.00000
    244      39.9148      0.00000
    245      39.9604      0.00000
    246      40.2280      0.00000
    247      40.3125      0.00000
    248      40.3968      0.00000
    249      40.5763      0.00000
    250      40.9023      0.00000
    251      40.9592      0.00000
    252      40.9976      0.00000
    253      41.0966      0.00000
    254      41.2150      0.00000
    255      41.3688      0.00000
    256      41.4294      0.00000
    257      41.5090      0.00000
    258      41.5267      0.00000
    259      41.6281      0.00000
    260      41.6900      0.00000
    261      41.6925      0.00000
    262      41.7087      0.00000
    263      41.7255      0.00000
    264      41.7418      0.00000
    265      41.7705      0.00000
    266      41.8139      0.00000
    267      41.8524      0.00000
    268      41.8654      0.00000
    269      41.8808      0.00000
    270      41.9009      0.00000
    271      41.9201      0.00000
    272      41.9533      0.00000
    273      41.9718      0.00000
    274      41.9902      0.00000
    275      42.0377      0.00000
    276      42.0522      0.00000
    277      42.0640      0.00000
    278      42.1067      0.00000
    279      42.1570      0.00000
    280      42.1884      0.00000
    281      42.2271      0.00000
    282      42.2706      0.00000
    283      42.2930      0.00000
    284      42.3555      0.00000
    285      42.4144      0.00000
    286      42.4696      0.00000
    287      42.5194      0.00000
    288      42.5688      0.00000
    289      42.6083      0.00000
    290      42.6721      0.00000
    291      42.8522      0.00000
    292      42.9955      0.00000
    293      43.0237      0.00000
    294      43.1676      0.00000
    295      43.4592      0.00000
    296      43.5888      0.00000
    297      43.6643      0.00000
    298      43.6762      0.00000
    299      43.9506      0.00000
    300      44.2871      0.00000
    301      44.3593      0.00000
    302      44.4426      0.00000
    303      44.6496      0.00000
    304      44.7618      0.00000
    305      45.0869      0.00000
    306      45.2186      0.00000
    307      45.2383      0.00000
    308      45.3921      0.00000
    309      45.5660      0.00000
    310      45.8096      0.00000
    311      45.9446      0.00000
    312      46.0335      0.00000
    313      46.2151      0.00000
    314      46.3522      0.00000
    315      46.5751      0.00000
    316      46.7616      0.00000
    317      46.8422      0.00000
    318      46.9732      0.00000
    319      47.0967      0.00000
    320      47.2450      0.00000
    321      47.3349      0.00000
    322      47.3755      0.00000
    323      47.4601      0.00000
    324      47.5630      0.00000
    325      47.5967      0.00000
    326      47.6593      0.00000
    327      47.6710      0.00000
    328      47.7115      0.00000
    329      47.7219      0.00000
    330      47.8309      0.00000
    331      47.8551      0.00000
    332      47.8718      0.00000
    333      47.9458      0.00000
    334      48.0631      0.00000
    335      48.0890      0.00000
    336      48.1985      0.00000
    337      48.2726      0.00000
    338      48.4726      0.00000
    339      48.5372      0.00000
    340      48.7735      0.00000
    341      49.0301      0.00000
    342      49.1994      0.00000
    343      49.2102      0.00000
    344      49.3507      0.00000
    345      49.6094      0.00000
    346      49.6741      0.00000
    347      49.9727      0.00000
    348      50.0878      0.00000
    349      50.2000      0.00000
    350      50.3656      0.00000
    351      50.5307      0.00000
    352      50.6309      0.00000
    353      50.6386      0.00000
    354      50.9208      0.00000
    355      51.0395      0.00000
    356      51.3271      0.00000
    357      51.5269      0.00000
    358      51.6953      0.00000
    359      51.8088      0.00000
    360      51.9323      0.00000
    361      51.9982      0.00000
    362      52.1251      0.00000
    363      52.3758      0.00000
    364      52.4372      0.00000
    365      52.6173      0.00000
    366      52.8553      0.00000
    367      52.9228      0.00000
    368      52.9700      0.00000
    369      53.0763      0.00000
    370      53.2616      0.00000
    371      53.4110      0.00000
    372      53.4394      0.00000
    373      53.7310      0.00000
    374      53.8208      0.00000
    375      53.8832      0.00000
    376      54.0426      0.00000
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    379      54.3881      0.00000
    380      54.6493      0.00000
    381      54.7404      0.00000
    382      54.8135      0.00000
    383      55.0090      0.00000
    384      55.1903      0.00000
    385      55.3102      0.00000
    386      55.4437      0.00000
    387      55.6094      0.00000
    388      55.7377      0.00000
    389      55.7868      0.00000
    390      55.9884      0.00000
    391      56.0129      0.00000
    392      56.3655      0.00000
    393      56.3781      0.00000
    394      56.5744      0.00000
    395      56.7843      0.00000
    396      56.9758      0.00000
    397      57.0568      0.00000
    398      57.1940      0.00000
    399      57.3546      0.00000
    400      57.3949      0.00000
    401      57.5534      0.00000
    402      57.6867      0.00000
    403      57.7596      0.00000
    404      57.8549      0.00000
    405      57.9274      0.00000
    406      58.0152      0.00000
    407      58.1487      0.00000
    408      58.4426      0.00000
    409      58.5464      0.00000
    410      58.6361      0.00000
    411      58.6732      0.00000
    412      58.7920      0.00000
    413      58.9886      0.00000
    414      59.0768      0.00000
    415      59.1984      0.00000
    416      59.3482      0.00000
    417      59.5073      0.00000
    418      59.6937      0.00000
    419      59.8461      0.00000
    420      60.0580      0.00000
    421      60.1035      0.00000
    422      60.2468      0.00000
    423      60.3058      0.00000
    424      60.4997      0.00000
    425      60.6944      0.00000
    426      60.7780      0.00000
    427      60.7970      0.00000
    428      60.9105      0.00000
    429      60.9500      0.00000
    430      60.9956      0.00000
    431      61.1629      0.00000
    432      61.4932      0.00000
    433      61.6677      0.00000
    434      61.8237      0.00000
    435      62.0268      0.00000
    436      62.1413      0.00000
    437      62.2291      0.00000
    438      62.3690      0.00000
    439      62.4797      0.00000
    440      62.6910      0.00000
    441      62.9129      0.00000
    442      63.1173      0.00000
    443      63.2031      0.00000
    444      63.3290      0.00000
    445      63.4374      0.00000
    446      63.5510      0.00000
    447      63.6874      0.00000
    448      63.8466      0.00000
    449      63.9414      0.00000
    450      63.9865      0.00000
    451      64.1170      0.00000
    452      64.1654      0.00000
    453      64.3607      0.00000
    454      64.5605      0.00000
    455      64.6408      0.00000
    456      64.7426      0.00000
    457      64.8407      0.00000
    458      64.8864      0.00000
    459      65.1111      0.00000
    460      65.1470      0.00000
    461      65.2577      0.00000
    462      65.3886      0.00000
    463      65.4617      0.00000
    464      65.6798      0.00000
    465      65.7359      0.00000
    466      65.9253      0.00000
    467      66.0617      0.00000
    468      66.1634      0.00000
    469      66.3046      0.00000
    470      66.5221      0.00000
    471      66.6108      0.00000
    472      66.7864      0.00000
    473      67.0408      0.00000
    474      67.1339      0.00000
    475      67.5170      0.00000
    476      67.5510      0.00000
    477      67.7821      0.00000
    478      68.0935      0.00000
    479      68.2974      0.00000
    480      68.4819      0.00000
    481      68.7295      0.00000
    482      68.9524      0.00000
    483      69.1949      0.00000
    484      69.3852      0.00000
    485      69.6496      0.00000
    486      69.7710      0.00000
    487      69.9712      0.00000
    488      70.1694      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.146   0.010  -0.012  -0.025   0.001  -7.373   0.010  -0.012
  0.010  -7.157  -0.010   0.001   0.018   0.010  -7.383  -0.010
 -0.012  -0.010  -7.167   0.003  -0.005  -0.012  -0.010  -7.394
 -0.025   0.001   0.003  -7.148   0.003  -0.025   0.001   0.003
  0.001   0.018  -0.005   0.003  -7.146   0.001   0.018  -0.005
 -7.373   0.010  -0.012  -0.025   0.001  -7.589   0.010  -0.012
  0.010  -7.383  -0.010   0.001   0.018   0.010  -7.600  -0.010
 -0.012  -0.010  -7.394   0.003  -0.005  -0.012  -0.010  -7.610
 -0.025   0.001   0.003  -7.374   0.002  -0.025   0.000   0.003
  0.001   0.018  -0.005   0.002  -7.373   0.001   0.018  -0.005
 -0.006   0.016   0.004  -0.007  -0.001  -0.006   0.016   0.004
 -0.013   0.031   0.007  -0.014  -0.001  -0.013   0.031   0.007
  0.044  -0.023  -0.035   0.002  -0.046   0.044  -0.023  -0.035
  0.002   0.036  -0.031   0.039  -0.009   0.002   0.035  -0.032
  0.050   0.002  -0.033  -0.041   0.052   0.050   0.002  -0.033
  0.058  -0.031  -0.044   0.002  -0.059   0.058  -0.031  -0.045
  0.002   0.047  -0.042   0.051  -0.011   0.002   0.047  -0.043
  0.065   0.002  -0.042  -0.053   0.066   0.065   0.002  -0.042
 total augmentation occupancy for first ion, spin component:           1
  2.453  -0.173  -0.175   0.319  -0.184  -3.595   0.200   0.232  -0.330   0.182  -0.199   0.013  -0.054  -0.002  -0.046  -0.006
 -0.173   2.419  -0.053   0.297  -0.243   0.202  -3.546   0.050  -0.285   0.244   0.033  -0.018   0.023  -0.125   0.002   0.006
 -0.175  -0.053   2.585  -0.183   0.027   0.232   0.051  -3.743   0.178   0.029  -0.030  -0.005  -0.014   0.037  -0.054   0.012
  0.319   0.297  -0.183   2.543  -0.092  -0.344  -0.301   0.178  -3.758   0.110   0.154   0.011   0.024  -0.122   0.016  -0.003
 -0.184  -0.243   0.027  -0.092   2.611   0.190   0.254   0.027   0.111  -3.672  -0.137  -0.001   0.032   0.019   0.054   0.002
 -3.595   0.202   0.232  -0.344   0.190   5.613  -0.173  -0.408   0.234  -0.168   0.299  -0.016   0.060   0.014   0.053   0.017
  0.200  -3.546   0.051  -0.301   0.254  -0.173   5.680   0.005   0.245  -0.350   0.010   0.043  -0.029   0.123   0.009  -0.009
  0.232   0.050  -3.743   0.178   0.027  -0.408   0.005   5.750  -0.191  -0.120   0.094   0.009   0.010  -0.032   0.031  -0.022
 -0.330  -0.285   0.178  -3.758   0.111   0.234   0.245  -0.191   5.956  -0.244  -0.116  -0.023   0.004   0.077  -0.047   0.001
  0.182   0.244   0.029   0.110  -3.672  -0.168  -0.350  -0.120  -0.244   5.731   0.124  -0.002  -0.060   0.012  -0.012  -0.011
 -0.199   0.033  -0.030   0.154  -0.137   0.299   0.010   0.094  -0.116   0.124   2.156  -0.095  -0.024  -0.021  -0.034   0.010
  0.013  -0.018  -0.005   0.011  -0.001  -0.016   0.043   0.009  -0.023  -0.002  -0.095   0.007  -0.004   0.001   0.001   0.000
 -0.054   0.023  -0.014   0.024   0.032   0.060  -0.029   0.010   0.004  -0.060  -0.024  -0.004   0.284  -0.040  -0.013  -0.032
 -0.002  -0.125   0.037  -0.122   0.019   0.014   0.123  -0.032   0.077   0.012  -0.021   0.001  -0.040   0.294   0.026   0.004
 -0.046   0.002  -0.054   0.016   0.054   0.053   0.009   0.031  -0.047  -0.012  -0.034   0.001  -0.013   0.026   0.317   0.001
 -0.006   0.006   0.012  -0.003   0.002   0.017  -0.009  -0.022   0.001  -0.011   0.010   0.000  -0.032   0.004   0.001   0.004
 -0.000   0.010   0.004   0.003   0.000  -0.001  -0.004  -0.011   0.011  -0.010  -0.005   0.000   0.005  -0.033  -0.004  -0.000
 -0.012  -0.000   0.019   0.018  -0.026   0.027   0.001  -0.028  -0.032   0.041   0.014  -0.000   0.001  -0.002  -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
 -----------------------------------------------------------------------------------------------
   0.387E+02 0.110E+03 0.249E+02   -.414E+02 -.112E+03 -.232E+02   0.219E+01 0.104E+01 -.315E+00   -.472E-03 -.159E-02 -.637E-03
   0.279E+02 -.951E+02 0.547E+02   -.271E+02 0.957E+02 -.547E+02   -.478E+00 -.566E-01 0.135E+00   0.131E-02 0.265E-03 -.169E-03
   0.295E+02 -.927E+02 -.180E+02   -.293E+02 0.917E+02 0.180E+02   0.637E+00 0.633E+00 -.750E-01   0.177E-02 0.961E-03 0.100E-02
   -.626E+02 -.987E+02 -.622E+02   0.638E+02 0.101E+03 0.636E+02   -.179E+01 -.646E+00 -.123E+01   -.194E-02 -.262E-03 0.159E-02
   0.432E+02 -.716E+02 0.735E+01   -.433E+02 0.719E+02 -.516E+01   0.420E+00 -.164E+00 -.197E+01   -.457E-02 0.488E-02 -.766E-02
   0.475E+02 -.465E+02 -.202E+02   -.498E+02 0.453E+02 0.213E+02   0.990E+00 0.657E+00 -.141E+01   -.793E-03 0.712E-03 0.456E-02
   -.261E+02 0.156E+03 -.675E+02   0.249E+02 -.157E+03 0.664E+02   0.993E+00 0.122E+00 0.110E+01   -.203E-02 -.165E-02 -.120E-02
   -.390E+02 -.677E+02 0.295E+02   0.405E+02 0.664E+02 -.307E+02   -.699E+00 0.220E+01 0.983E+00   0.376E-02 0.268E-02 -.590E-02
   0.236E+02 0.709E+02 -.328E+02   -.237E+02 -.711E+02 0.332E+02   -.907E+00 0.887E+00 -.154E+00   0.100E-02 -.703E-03 -.313E-03
   0.128E+02 0.138E+02 -.494E+01   -.122E+02 -.144E+02 0.410E+01   0.606E-01 -.708E+00 0.815E+00   -.599E-03 -.604E-03 0.251E-02
   -.290E+02 -.763E+02 0.512E+02   0.298E+02 0.763E+02 -.520E+02   0.843E+00 -.104E+00 -.172E+01   -.839E-03 0.379E-03 0.646E-03
   -.351E+02 0.217E+02 -.366E+02   0.341E+02 -.218E+02 0.363E+02   0.167E+01 0.177E+00 0.660E+00   -.148E-03 0.562E-03 0.143E-02
   -.300E+02 0.726E+02 0.233E+02   0.296E+02 -.719E+02 -.243E+02   -.256E+00 -.155E+01 0.765E-02   0.228E-02 -.280E-02 -.184E-02
   0.139E+02 0.419E+02 0.362E+02   -.130E+02 -.415E+02 -.368E+02   -.101E+01 0.131E+01 -.643E+00   0.174E-02 0.343E-03 0.149E-02
   0.125E+02 -.152E+02 -.925E+01   -.126E+02 0.157E+02 0.103E+02   -.182E+01 -.416E+00 0.147E+01   -.130E-02 0.126E-03 -.240E-02
   -.286E+02 0.747E+02 0.258E+02   0.296E+02 -.744E+02 -.264E+02   -.112E+00 -.652E+00 0.955E+00   -.147E-02 -.213E-03 0.489E-03
 -----------------------------------------------------------------------------------------------
   -.736E+00 -.273E+01 0.140E+01   0.142E-13 0.000E+00 0.142E-13   0.737E+00 0.274E+01 -.140E+01   -.230E-02 0.308E-02 -.640E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.33670      4.38510      5.69140        -0.525354     -1.464353      1.380806
      5.24341      1.70944      5.56472         0.260061      0.507739      0.162692
      4.92917      1.36635      2.39530         0.913287     -0.342548     -0.111328
      2.47021      0.41697      2.63347        -0.599925      1.304930      0.235298
      0.33895      0.12189      0.33787         0.265929      0.156066      0.210270
      0.21317      6.39102      3.56071        -1.304899     -0.616945     -0.260050
      1.94372      4.71681      1.60657        -0.239822     -0.548678      0.067270
      3.69336      6.46001      0.28760         0.860461      0.845632     -0.173584
      5.29767      4.48976      1.72489        -1.033739      0.721529      0.186019
      0.06557      3.06289      3.52579         0.601478     -1.266335     -0.017516
      2.05152      1.44221      5.21636         1.700466     -0.056924     -2.592586
      3.08175      2.94915      3.14901         0.731280      0.062227      0.369458
      3.70924      3.54403      6.35243        -0.626731     -0.871808     -1.084601
      4.33566      5.41233      4.23079        -0.092932      1.797198     -1.205562
      1.21252      2.44669      0.90209        -1.848001      0.080693      2.479531
      2.05528      4.85272      4.81380         0.937456     -0.302406      0.348870
 -----------------------------------------------------------------------------------
    total drift:                               -0.000985      0.006016     -0.005012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.72442127 eV

  energy  without entropy=     -176.73239989  energy(sigma->0) =     -176.72708081
 
 d Force =-0.3281831E-02[-0.123E-01, 0.572E-02]  d Energy =-0.3258145E-02-0.237E-04
 d Force =-0.6136356E+00[-0.700E+00,-0.528E+00]  d Ewald  =-0.6137405E+00 0.105E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0011

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.724421  see above
  kinetic energy EKIN   =         1.551129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -175.173292 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   800.000
 mean temperature <T/S>/<1/S>  :   800.000

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
    POTLOK:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    0.23: real time    0.23
 writing wavefunctions
     LOOP+:  cpu time    3.69: real time    4.03
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    46187. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5419. kBytes
   fftplans  :       1025. kBytes
   grid      :       2617. kBytes
   one-center:        124. kBytes
   wavefun   :       7002. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      172.214
                            User time (sec):      170.885
                          System time (sec):        1.329
                         Elapsed time (sec):      173.687
  
                   Maximum memory used (kb):       66168.
                   Average memory used (kb):           0.
  
                          Minor page faults:       528783
                          Major page faults:            5
                 Voluntary context switches:         3850
