 vasp.5.3.5 31Mar14 (build Jul 10 2015 12:06:01) complex                        
  
 executed on             LinuxIFC date 2017.08.11  20:01:24
 running on  432 total cores
 distrk:  each k-point on  108 cores,    4 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    9 groups


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


 INCAR:
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ca_sv 06Sep2000               
 POTCAR:    PAW_PBE P 06Sep2000                   
 POTCAR:    PAW_PBE H 15Jun2001                   

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|                                                                             |
|           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   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges 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  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Ca_sv 06Sep2000               
   VRHFIN =Ca: 3s3p4s                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1006.0909 eV,   73.9456 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ca_sv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   40.078; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  266.622; ENMIN  =  199.967 eV                                      
   RCLOC  =    1.808    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  420.852                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.392    radius for radial grids                                 
   RDEPT  =    1.987    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    7 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -3949.1705   2.0000                                         
     2  0  0.50      -414.3434   2.0000                                         
     2  1  1.50      -334.7047   6.0000                                         
     3  0  0.50       -47.0896   2.0000                                         
     4  0  0.50        -3.7663   2.0000                                         
     3  1  1.50       -28.0061   6.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -47.0896403     23  2.300                                             
     0     -3.7663320     23  2.300                                             
     1    -28.0060855     23  2.300                                             
     1      6.8029130     23  2.300                                             
     2     -4.0817478     23  2.300                                             
     2      0.4464412     23  2.300                                             
  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=           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
  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
    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 P 06Sep2000                   
   VRHFIN =P : s2p3                                                             
   LEXCH  = PE                                                                  
   EATOM  =   176.0430 eV,   12.9388 Ry                                         
                                                                                
   TITEL  = PAW_PBE P 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.330; RWIGS  =    1.233    wigner-seitz radius (au A)           
   ENMAX  =  255.040; ENMIN  =  191.280 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  342.924                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.935    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.931    radius for radial grids                                 
   RDEPT  =    1.794    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2084.0982   2.0000                                         
     2  0  0.50      -173.9859   2.0000                                         
     2  1  1.50      -124.4865   6.0000                                         
     3  0  0.50       -13.9692   2.0000                                         
     3  1  0.50        -5.5067   3.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.9691527     23  1.900                                             
     0    -11.7794650     23  1.900                                             
     1     -5.5066937     23  1.900                                             
     1     -0.2556953     23  1.900                                             
     2     -5.4423304     23  1.900                                             
  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=           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  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.51 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.150    20.381    0.17E-03    0.18E-03    0.41E-06
   0      9    10.150    15.268    0.18E-03    0.20E-03    0.43E-06
   1      9    10.150     5.964    0.16E-03    0.20E-03    0.36E-06
   1      9    10.150     5.382    0.13E-03    0.16E-03    0.33E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry 
 Optimized for a Real-space Cutoff    1.75 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     11    10.239    11.817    0.28E-04    0.65E-05    0.58E-07
   0     11    10.239     8.461    0.43E-04    0.12E-04    0.11E-06
   1     10    10.239     3.957    0.25E-05    0.17E-05    0.39E-07
   1     10    10.239     4.314    0.27E-04    0.34E-04    0.18E-06
   2     10    10.239    14.565    0.18E-03    0.36E-03    0.10E-05
   2     10    10.239    14.552    0.17E-03    0.34E-03    0.99E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.42 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.119   160.924    0.43E-04    0.90E-04    0.64E-07
   0      9    10.119   130.086    0.42E-04    0.89E-04    0.63E-07
   1      8    10.119    74.434    0.15E-03    0.16E-03    0.23E-06
   1      8    10.119    49.120    0.15E-03    0.15E-03    0.22E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.34 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.16E-03    0.20E-03    0.36E-06
   0      8     9.919    12.209    0.16E-03    0.20E-03    0.35E-06
   1      8     9.919     4.655    0.19E-03    0.46E-03    0.40E-06
  PAW_PBE O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Ca_sv 06Sep2000               :
 energy of atom  2       EATOM=-1006.0909
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE P 06Sep2000                   :
 energy of atom  3       EATOM= -176.0430
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: Ca5 H O13 P3                            
  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
 


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


 ion  position               nearest neighbor table
   1  0.337  0.082  0.021- 108 1.55  89 2.37  78 2.46
   2  0.316  0.078  0.354- 109 1.55  87 2.40  79 2.51
   3  0.340  0.084  0.687- 110 1.56  88 2.33  80 2.49
   4  0.643  0.909  0.309- 111 1.56  85 2.30
   5  0.654  0.916  0.641- 112 1.55  86 2.38  82 2.48
   6  0.652  0.912  0.974- 113 1.55  84 2.34  83 2.52
   7  0.918  0.255  0.021- 114 1.55  95 2.37  84 2.46
   8  0.922  0.237  0.354- 115 1.55  93 2.40  85 2.51
   9  0.916  0.256  0.687- 116 1.56  94 2.33  86 2.49
  10  0.091  0.734  0.309- 117 1.56  91 2.30
  11  0.084  0.738  0.641- 118 1.55  92 2.38  88 2.48
  12  0.088  0.740  0.974- 119 1.55  90 2.34  89 2.52
  13  0.745  0.663  0.021- 120 1.55  83 2.37  90 2.46
  14  0.763  0.684  0.354- 121 1.55  81 2.40  91 2.51
  15  0.744  0.660  0.687- 122 1.56  82 2.33  92 2.49
  16  0.266  0.357  0.309- 123 1.56  79 2.30
  17  0.262  0.346  0.641- 124 1.55  80 2.38  94 2.48
  18  0.260  0.348  0.974- 125 1.55  78 2.34  95 2.52
  19  0.665  0.921  0.188- 111 1.55  84 2.40  81 2.44
  20  0.651  0.914  0.520- 112 1.56  85 2.30  82 2.53
  21  0.661  0.917  0.854- 113 1.55  86 2.35  83 2.48
  22  0.350  0.089  0.141- 108 1.56  87 2.32  78 2.53
  23  0.321  0.082  0.473- 109 1.55  88 2.39  79 2.51
  24  0.347  0.087  0.808- 110 1.55  89 2.36  80 2.50
  25  0.079  0.744  0.188- 117 1.55  90 2.40  87 2.44
  26  0.086  0.738  0.520- 118 1.56  91 2.30  88 2.53
  27  0.083  0.744  0.854- 119 1.55  92 2.35  89 2.48
  28  0.911  0.260  0.141- 114 1.56  93 2.32  84 2.53
  29  0.918  0.239  0.473- 115 1.55  94 2.39  85 2.51
  30  0.913  0.259  0.808- 116 1.55  95 2.36  86 2.50
  31  0.256  0.335  0.188- 123 1.55  78 2.40  93 2.44
  32  0.262  0.349  0.520- 124 1.56  79 2.30  94 2.53
  33  0.256  0.339  0.854- 125 1.55  80 2.35  95 2.48
  34  0.740  0.650  0.141- 120 1.56  81 2.32  90 2.53
  35  0.761  0.679  0.473- 121 1.55  82 2.39  91 2.51
  36  0.741  0.653  0.808- 122 1.55  83 2.36  92 2.50
  37  0.155  0.486  0.081- 114 1.55 105 2.38  98 2.46
  38  0.155  0.479  0.414- 115 1.55 106 2.48  96 2.51
  39  0.155  0.486  0.747- 116 1.55  97 2.41 107 2.42
  40  0.845  0.511  0.249- 117 1.55  99 2.36 102 2.48
  41  0.845  0.510  0.579- 118 1.55 103 2.37 100 2.44
  42  0.845  0.513  0.914- 119 1.55 101 2.40 104 2.43
  43  0.514  0.669  0.081- 120 1.55 105 2.38  98 2.46
  44  0.521  0.676  0.414- 121 1.55 106 2.48  96 2.51
  45  0.514  0.668  0.747- 122 1.55  97 2.41 107 2.42
  46  0.489  0.334  0.249- 123 1.55  99 2.36 102 2.48
  47  0.490  0.335  0.579- 124 1.55 103 2.37 100 2.44
  48  0.487  0.332  0.914- 125 1.55 101 2.40 104 2.43
  49  0.331  0.845  0.081- 108 1.55 105 2.38  98 2.46
  50  0.324  0.845  0.414- 109 1.55 106 2.48  96 2.51
  51  0.332  0.845  0.747- 110 1.55  97 2.41 107 2.42
  52  0.666  0.155  0.249- 111 1.55  99 2.36 102 2.48
  53  0.665  0.155  0.579- 112 1.55 103 2.37 100 2.44
  54  0.668  0.155  0.914- 113 1.55 101 2.40 104 2.43
  55  0.588  0.124  0.078- 108 1.56  84 2.37 101 2.45 102 2.46
  56  0.570  0.127  0.413- 109 1.57  85 2.30  99 2.46 103 2.48
  57  0.588  0.125  0.745- 110 1.56  86 2.37 100 2.43 104 2.48
  58  0.410  0.876  0.244- 111 1.56  87 2.36 105 2.46  96 2.46
  59  0.408  0.876  0.580- 112 1.56  88 2.37 106 2.43  97 2.49
  60  0.412  0.876  0.912- 113 1.56  89 2.37 107 2.44  98 2.47
  61  0.876  0.464  0.078- 114 1.56  90 2.37 101 2.45 102 2.46
  62  0.873  0.443  0.413- 115 1.57  91 2.30  99 2.46 103 2.48
  63  0.875  0.464  0.745- 116 1.56  92 2.37 100 2.43 104 2.48
  64  0.124  0.534  0.244- 117 1.56  93 2.36 105 2.46  96 2.46
  65  0.124  0.532  0.580- 118 1.56  94 2.37 106 2.43  97 2.49
  66  0.124  0.536  0.912- 119 1.56  95 2.37 107 2.44  98 2.47
  67  0.536  0.412  0.078- 120 1.56  78 2.37 101 2.45 102 2.46
  68  0.557  0.430  0.413- 121 1.57  79 2.30  99 2.46 103 2.48
  69  0.536  0.412  0.745- 122 1.56  80 2.37 100 2.43 104 2.48
  70  0.466  0.590  0.244- 123 1.56  81 2.36 105 2.46  96 2.46
  71  0.468  0.592  0.580- 124 1.56  82 2.37 106 2.43  97 2.49
  72  0.464  0.588  0.912- 125 1.56  83 2.37 107 2.44  98 2.47
  73  0.000  1.000  0.092- 129 0.98  90 2.41  84 2.41  78 2.41
  74  0.000  1.000  0.757- 130 0.98  92 2.41  86 2.41  80 2.41
  75  1.000  0.000  0.256- 126 0.98  93 2.39  87 2.39  81 2.39
  76  1.000  0.000  0.597- 127 0.98  94 2.37  88 2.37  82 2.37
  77  1.000  0.000  0.925- 128 0.98  95 2.40  89 2.40  83 2.40
  78  0.250  0.250  0.079-  18 2.34  67 2.37  31 2.40  73 2.41   1 2.46  22 2.53
  79  0.278  0.286  0.414-  32 2.30  68 2.30  16 2.30  23 2.51   2 2.51
  80  0.251  0.251  0.747-  33 2.35  69 2.37  17 2.38  74 2.41   3 2.49  24 2.50
  81  0.751  0.751  0.244-  34 2.32  70 2.36  75 2.39  14 2.40  19 2.44
  82  0.753  0.755  0.582-  15 2.33  71 2.37  76 2.37  35 2.39   5 2.48  20 2.53
  83  0.750  0.750  0.913-  36 2.36  72 2.37  13 2.37  77 2.40  21 2.48   6 2.52
  84  0.750  1.000  0.079-   6 2.34  55 2.37  19 2.40  73 2.41   7 2.46  28 2.53
  85  0.714  0.992  0.414-  20 2.30  56 2.30   4 2.30  29 2.51   8 2.51
  86  0.749  0.000  0.747-  21 2.35  57 2.37   5 2.38  74 2.41   9 2.49  30 2.50
  87  0.249  1.000  0.244-  22 2.32  58 2.36  75 2.39   2 2.40  25 2.44
  88  0.245  0.998  0.582-   3 2.33  59 2.37  76 2.37  23 2.39  11 2.48  26 2.53
  89  0.250  1.000  0.913-  24 2.36  60 2.37   1 2.37  77 2.40  27 2.48  12 2.52
  90  0.000  0.750  0.079-  12 2.34  61 2.37  25 2.40  73 2.41  13 2.46  34 2.53
  91  0.008  0.722  0.414-  26 2.30  10 2.30  62 2.30  35 2.51  14 2.51
  92  1.000  0.749  0.747-  27 2.35  63 2.37  11 2.38  74 2.41  15 2.49  36 2.50
  93  0.000  0.249  0.244-  28 2.32  64 2.36  75 2.39   8 2.40  31 2.44
  94  0.002  0.247  0.582-   9 2.33  65 2.37  76 2.37  29 2.39  17 2.48  32 2.53
  95  0.000  0.250  0.913-  30 2.36  66 2.37   7 2.37  77 2.40  33 2.48  18 2.52
  96  0.333  0.667  0.327-  70 2.46  64 2.46  58 2.46  38 2.51  50 2.51  44 2.51
  97  0.333  0.667  0.666-  45 2.41  51 2.41  39 2.41  65 2.49  71 2.49  59 2.49
  98  0.333  0.667  0.996-  49 2.46  43 2.46  37 2.46  72 2.47  60 2.47  66 2.47
  99  0.667  0.333  0.328-  46 2.36  52 2.36  40 2.36  68 2.46  62 2.46  56 2.46
 100  0.667  0.333  0.664-  69 2.43  57 2.43  63 2.43  53 2.44  47 2.44  41 2.44
 101  0.667  0.333  0.995-  48 2.40  54 2.40  42 2.40  67 2.45  61 2.45  55 2.45
 102  0.667  0.333  0.162-  67 2.46  55 2.46  61 2.46  40 2.48  52 2.48  46 2.48
 103  0.667  0.333  0.499-  53 2.37  47 2.37  41 2.37  62 2.48  68 2.48  56 2.48
 104  0.667  0.333  0.831-  48 2.43  42 2.43  54 2.43  57 2.48  69 2.48  63 2.48
 105  0.333  0.667  0.161-  49 2.38  43 2.38  37 2.38  70 2.46  64 2.46  58 2.46
 106  0.333  0.667  0.499-  65 2.43  59 2.43  71 2.43  38 2.48  44 2.48  50 2.48
 107  0.333  0.667  0.830-  39 2.42  45 2.42  51 2.42  72 2.44  66 2.44  60 2.44
 108  0.400  0.031  0.080-  49 1.55   1 1.55  22 1.56  55 1.56
 109  0.380  0.028  0.414-  23 1.55   2 1.55  50 1.55  56 1.57
 110  0.399  0.030  0.747-  24 1.55  51 1.55   3 1.56  57 1.56
 111  0.598  0.970  0.247-  19 1.55  52 1.55   4 1.56  58 1.56
 112  0.597  0.970  0.580-   5 1.55  53 1.55  20 1.56  59 1.56
 113  0.600  0.970  0.914-  54 1.55   6 1.55  21 1.55  60 1.56
 114  0.969  0.369  0.080-  37 1.55   7 1.55  28 1.56  61 1.56
 115  0.972  0.352  0.414-  29 1.55   8 1.55  38 1.55  62 1.57
 116  0.970  0.369  0.747-  30 1.55  39 1.55   9 1.56  63 1.56
 117  0.030  0.628  0.247-  25 1.55  40 1.55  10 1.56  64 1.56
 118  0.030  0.627  0.580-  11 1.55  41 1.55  26 1.56  65 1.56
 119  0.030  0.631  0.914-  42 1.55  12 1.55  27 1.55  66 1.56
 120  0.631  0.600  0.080-  43 1.55  13 1.55  34 1.56  67 1.56
 121  0.648  0.620  0.414-  35 1.55  14 1.55  44 1.55  68 1.57
 122  0.631  0.601  0.747-  36 1.55  45 1.55  15 1.56  69 1.56
 123  0.372  0.402  0.247-  31 1.55  46 1.55  16 1.56  70 1.56
 124  0.373  0.403  0.580-  17 1.55  47 1.55  32 1.56  71 1.56
 125  0.369  0.400  0.914-  48 1.55  18 1.55  33 1.55  72 1.56
 126  1.000  0.000  0.303-  75 0.98
 127  1.000  0.000  0.644-  76 0.98
 128  1.000  0.000  0.972-  77 0.98
 129  0.000  1.000  0.139-  73 0.98
 130  0.000  0.000  0.805-  74 0.98
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group 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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.052344  0.030221  0.000000      1.000000
  0.000000  0.060442  0.000000      1.000000
  0.052344  0.090663  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    513
   number of dos      NEDOS =   1000   number of ions     NIONS =    130
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 573440
   max r-space proj   IRMAX =   7891   max aug-charges    IRDMAX=  16896
   dimension x,y,z NGX =    64 NGY =   64 NGZ =  140
   dimension x,y,z NGXF=   128 NGYF=  128 NGZF=  280
   support grid    NGXF=   128 NGYF=  128 NGZF=  280
   ions per type =              77  30  18   5
 NGX,Y,Z   is equivalent  to a cutoff of  11.14, 11.14, 11.22 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  22.28, 22.28, 22.45 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    62 NGY =   62 NGZ =  135
 SYSTEM =  HAp                                     
 POSCAR =  Ca5 H O13 P3                            

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = acc       normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    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  =  400.0 eV  29.40 Ry    5.42 a.u.  15.58 15.58 33.81*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  4; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   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   =   -0.00025  -0.00025  -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    500    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    500    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.2000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.209E-26a.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 =  16.00 40.08 30.97  1.00
  Ionic Valenz
   ZVAL   =   6.00 10.00  5.00  1.00
  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 =     856.0000    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 =     0;   SIGMA  =   0.05  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 =  0.49E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.60        85.05
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.318530  2.491661 23.654023  1.738522
  Thomas-Fermi vector in A             =   2.448493
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      T    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



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


 conjugate gradient relaxation of ions
 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           85
 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)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.05234420  0.03022094  0.00000000       0.250
   0.00000000  0.06044188  0.00000000       0.250
   0.05234420  0.09066282  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.33716212  0.08183773  0.02051490
   0.31559160  0.07828735  0.35447816
   0.33966352  0.08358985  0.68690606
   0.64328682  0.90907721  0.30876885
   0.65389613  0.91592036  0.64051176
   0.65197351  0.91214417  0.97439062
   0.91816334  0.25532334  0.02051516
   0.92171328  0.23730389  0.35447824
   0.91641104  0.25607308  0.68690623
   0.09092223  0.73420946  0.30876883
   0.08407917  0.73797628  0.64051159
   0.08785515  0.73982933  0.97439071
   0.74467583  0.66283877  0.02051505
   0.76269528  0.68440799  0.35447816
   0.74392658  0.66033725  0.68690618
   0.26579016  0.35671294  0.30876885
   0.26202391  0.34610338  0.64051164
   0.26017119  0.34802571  0.97439062
   0.66483437  0.92114288  0.18809077
   0.65137628  0.91351726  0.51969848
   0.66128566  0.91741670  0.85373381
   0.34981049  0.08949188  0.14109238
   0.32052664  0.08158850  0.47326857
   0.34667867  0.08732645  0.80757369
   0.07885670  0.74369218  0.18809079
   0.08648302  0.73785855  0.51969832
   0.08258227  0.74386997  0.85373403
   0.91050807  0.26031898  0.14109253
   0.91841182  0.23893782  0.47326859
   0.91267458  0.25935227  0.80757375
   0.25630765  0.33516398  0.18809085
   0.26214132  0.34862378  0.51969842
   0.25613069  0.33871351  0.85373389
   0.73968111  0.65018969  0.14109244
   0.76106181  0.67947337  0.47326857
   0.74064707  0.65332198  0.80757373
   0.15470726  0.48613973  0.08095796
   0.15527921  0.47898810  0.41399248
   0.15474349  0.48636533  0.74701890
   0.84508703  0.51097013  0.24882552
   0.84504515  0.51022056  0.57904331
   0.84516219  0.51310712  0.91392609
   0.51385942  0.66856626  0.08095790
   0.52101175  0.67629100  0.41399246
   0.51363380  0.66837682  0.74701875
   0.48902987  0.33411738  0.24882566
   0.48977925  0.33482409  0.57904339
   0.48689383  0.33205650  0.91392590
   0.33143272  0.84529314  0.08095790
   0.32370795  0.84472044  0.41399243
   0.33162175  0.84525702  0.74701894
   0.66588331  0.15491286  0.24882571
   0.66517666  0.15495534  0.57904332
   0.66794488  0.15483737  0.91392615
   0.58840779  0.12432168  0.07818792
   0.57012355  0.12670585  0.41281118
   0.58823266  0.12453989  0.74541662
   0.40953420  0.87574959  0.24370495
   0.40811726  0.87585938  0.58011693
   0.41150165  0.87551423  0.91193234
   0.87567837  0.46408547  0.07818747
   0.87329320  0.44341662  0.41281113
   0.87546015  0.46369205  0.74541655
   0.12425076  0.53378546  0.24370469
   0.12414148  0.53225837  0.58011724
   0.12448580  0.53598831  0.91193217
   0.53591475  0.41159215  0.07818782
   0.55658257  0.42987605  0.41281116
   0.53630813  0.41176735  0.74541650
   0.46621384  0.59046549  0.24370468
   0.46774174  0.59188295  0.58011705
   0.46401149  0.58849836  0.91193228
   0.00000002  0.99999983  0.09233032
   0.00000024  0.99999993  0.75738866
   0.99999962  0.00000001  0.25594485
   0.99999983  0.00000008  0.59662336
   0.99999983  0.00000016  0.92478996
   0.25022175  0.25037455  0.07871251
   0.27836202  0.28590188  0.41384335
   0.25103901  0.25090453  0.74738163
   0.75086100  0.75128075  0.24367144
   0.75277531  0.75523586  0.58236773
   0.74964175  0.74968541  0.91297521
   0.74962573  0.99984674  0.07871254
   0.71409842  0.99246007  0.41384337
   0.74909626  0.00013445  0.74738174
   0.24871862  0.99958091  0.24367139
   0.24476379  0.99753952  0.58236772
   0.25031396  0.99995665  0.91297522
   0.00015276  0.74977852  0.07871251
   0.00753972  0.72163743  0.41384337
   0.99986532  0.74896130  0.74738172
   0.00041930  0.24913835  0.24367143
   0.00246060  0.24722470  0.58236772
   0.00004373  0.25035791  0.91297524
   0.33333290  0.66666653  0.32732366
   0.33333365  0.66666718  0.66561179
   0.33333313  0.66666688  0.99618824
   0.66666638  0.33333321  0.32778459
   0.66666670  0.33333303  0.66382118
   0.66666640  0.33333298  0.99514224
   0.66666713  0.33333330  0.16201120
   0.66666639  0.33333296  0.49913434
   0.66666673  0.33333302  0.83070522
   0.33333337  0.66666726  0.16056419
   0.33333325  0.66666677  0.49888838
   0.33333339  0.66666693  0.82972360
   0.39965088  0.03056544  0.07993291
   0.38019062  0.02805676  0.41364958
   0.39942182  0.03049143  0.74693021
   0.59815488  0.96983749  0.24678505
   0.59679922  0.96978564  0.58049196
   0.60034208  0.96971678  0.91350286
   0.96943503  0.36908521  0.07993288
   0.97194313  0.35213354  0.41364961
   0.96950925  0.36893034  0.74693022
   0.03016227  0.62831769  0.24678497
   0.03021477  0.62701371  0.58049189
   0.03028262  0.63062563  0.91350289
   0.63091437  0.60034914  0.07993290
   0.64786599  0.61980916  0.41364963
   0.63106926  0.60057807  0.74693013
   0.37168208  0.40184477  0.24678500
   0.37298643  0.40320093  0.58049195
   0.36937487  0.39965786  0.91350280
   0.99999955  0.00000003  0.30298018
   0.99999967  0.00000005  0.64387063
   0.99999961  0.00000010  0.97197462
   0.00000037  0.99999986  0.13949954
   0.00000041  0.00000013  0.80459805
 
 position of ions in cartesian coordinates  (Angst):
   2.82976193  0.67699531  0.42536730
   2.64067381  0.64762506  7.34994533
   2.84528742  0.69148956 14.24268832
   1.80295247  7.52025954  6.40218334
   1.87161084  7.57686888 13.28072333
   1.87128109  7.54563067 20.20355151
   7.55099563  2.11213942  0.42537261
   7.67096756  1.96307509  7.34994690
   7.53067657  2.11834155 14.24269199
  -2.63813846  6.07368176  6.40218299
  -2.72149503  6.10484246 13.28071987
  -2.69427657  6.12017162 20.20355335
   3.94749024  5.48327414  0.42537026
   4.01659855  5.66170357  7.34994529
   3.95228072  5.46258056 14.24269082
   0.83518025  2.95087575  6.40218339
   0.84987661  2.86310911 13.28072094
   0.82299788  2.87901143 20.20355140
   1.95115149  7.62007172  3.89997749
   1.85901825  7.55698947 10.77571440
   1.93505014  7.58924724 17.70178675
   2.91402436  0.74031352  2.92548699
   2.67204754  0.67493353  9.81301097
   2.89445097  0.72240021 16.74467748
  -2.79868051  6.15212676  3.89997806
  -2.69797082  6.10386859 10.77571114
  -2.76394241  6.15359747 17.70179137
   7.45401174  2.15346535  2.92549019
   7.63162766  1.97659166  9.81301141
   7.47932364  2.14546837 16.74467863
   0.84752140  2.77261395  3.89997930
   0.83896043  2.88395891 10.77571320
   0.82887822  2.80197711 17.70178851
   3.96019285  5.37863579  2.92548840
   4.02456357  5.62088236  9.81301101
   3.95445973  5.40454742 16.74467827
  -0.84405338  4.02154722  1.67862700
  -0.80443330  3.96238604  8.58394793
  -0.84478485  4.02341347 15.48910101
   5.63197023  4.22695452  5.15928526
   5.63515020  4.22075373 12.00620276
   5.62248172  4.24463257 18.94984668
   1.71534083  5.53065429  1.67862566
   1.74676700  5.59455652  8.58394764
   1.71409047  5.52908718 15.48909799
   3.07551913  2.76395598  5.15928824
   3.07930201  2.76980217 12.00620437
   3.06495825  2.74690756 18.94984272
  -0.87128894  6.99261154  1.67862574
  -0.94234198  6.98787398  8.58394685
  -0.86931080  6.99231276 15.48910185
   5.62074559  1.28150272  5.15928915
   5.61379267  1.28185416 12.00620300
   5.64079860  1.28087821 18.94984789
   5.02679318  1.02843992  1.62119134
   4.84075227  1.04816276  8.55945422
   5.02407813  1.03024506 15.45587858
  -0.27071382  7.24455978  5.05311263
  -0.28477297  7.24546800 12.02846376
  -0.25079633  7.24261282 18.90850721
   6.14810824  3.83910536  1.62118205
   6.22404077  3.66812419  8.55945329
   6.14790281  3.83585085 15.45587714
  -1.36253843  4.41569222  5.05310728
  -1.35628880  4.40305954 12.02847022
  -1.37081430  4.43391512 18.90850357
   3.15334525  3.40485906  1.62118936
   3.26344219  3.55611097  8.55945373
   3.15626609  3.40630838 15.45587612
   1.63323813  4.88457271  5.05310699
   1.64106307  4.89629850 12.02846618
   1.62159615  4.86829982 18.90850598
  -4.77607723  8.27240873  1.91442762
  -4.77607565  8.27240960 15.70411347
   9.55215274  0.00000009  5.30690148
   9.55215442  0.00000069 12.37071723
   9.55215406  0.00000130 19.17510409
   1.19434892  2.07120095  1.63206856
   1.29346783  2.36509763  8.58085584
   1.19962425  2.07558520 15.49662222
   3.58416609  6.21490248  5.05241778
   3.58356202  6.24762075 12.07513319
   3.58013914  6.20170516 18.93013065
   2.38519604  8.27114235  1.63206920
   2.08111292  8.21003673  8.58085630
   7.15484251  0.00111226 15.49662438
  -2.39827739  8.26894323  5.05241664
  -2.42630473  8.25205605 12.07513292
  -2.38483313  8.27205156 18.93013087
  -3.57954167  6.20247545  1.63206859
  -3.37457627  5.96968083  8.58085622
   5.97377224  6.19571504 15.49662390
  -1.18589901  2.06097466  5.05241747
  -1.15726048  2.04514408 12.07513295
  -1.19531128  2.07106333 18.93013118
  -0.00000347  5.51493893  6.78690904
   0.00000059  5.51494435 13.80116124
  -0.00000299  5.51494188 20.65551538
   4.77607606  2.75746907  6.79646619
   4.77607999  2.75746757 13.76403368
   4.77607736  2.75746712 20.63382700
   4.77608286  2.75746975  3.35922946
   4.77607734  2.75746695 10.34932607
   4.77608038  2.75746743 17.22429922
  -0.00000253  5.51494502  3.32922633
  -0.00000134  5.51494096 10.34422626
  -0.00000075  5.51494231 17.20394597
   3.67154480  0.25284986  1.65737294
   3.49763898  0.23209703  8.57683810
   3.66971026  0.25223761 15.48726211
   1.08164933  8.02289348  5.11697716
   1.06894746  8.02246459 12.03623990
   1.10311829  8.02189490 18.94107119
   7.49741525  3.05322423  1.65737232
   7.60233551  2.91299310  8.57683873
   7.49886390  3.05194308 15.48726234
  -2.71277974  5.19770163  5.11697537
  -2.70605033  5.18691454 12.03623829
  -2.72265301  5.21679384 18.94107174
   3.15927834  4.96633432  1.65737269
   3.22826027  5.12731554  8.57683913
   3.15966446  4.96822810 15.48726050
   1.63112329  3.32422479  5.11697608
   1.63710550  3.33544350 12.03623964
   1.61952931  3.30613377 18.94106993
   9.55215203  0.00000023  6.28215791
   9.55215305  0.00000043 13.35036807
   9.55215231  0.00000079 20.15345686
  -4.77607396  8.27240895  2.89246024
   0.00000327  0.00000107 16.68297893
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   29731
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   29726
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   29726
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   29726

 maximum and minimum number of plane-waves per node :      2494     2440

 maximum number of plane-waves:     29731
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   33
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -33

 NGX is ok and might be reduce to  64
 NGY is ok and might be reduce to  64
 NGZ is ok and might be reduce to 134

 real space projection operators:
  total allocation   :      60885.00 KBytes
  max/ min on nodes  :       5699.62       4747.06


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


 total amount of memory used by VASP on root node    75264. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24483. kBytes
   fftplans  :       3776. kBytes
   grid      :       7346. kBytes
   one-center:        171. kBytes
   wavefun   :       9488. kBytes
 
     INWAV:  cpu time    0.00: real time    0.00
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 67
  (NGX  =128   NGY  =128   NGZ  =280)
  gives a total of  64387 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     857.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          912
 Maximum index for augmentation-charges          706 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.150
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.03: real time    0.03


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


    POTLOK:  cpu time    0.05: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.48: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.59

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.8224571E+04  (-0.3865515E+05)
 number of electron     857.0000000 magnetization 
 augmentation part      857.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -16594.79681560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3514.92301329
  PAW double counting   =     51593.61574452   -51284.66543115
  entropy T*S    EENTRO =        -0.03050096
  eigenvalues    EBANDS =      -276.60712842
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      8224.57066548 eV

  energy without entropy =     8224.60116643  energy(sigma->0) =     8224.58591596


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




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


     EDDAV:  cpu time    1.66: real time    1.66
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  4788
 total energy-change (2. order) :-0.8429323E+04  (-0.8194415E+04)
 number of electron     857.0000000 magnetization 
 augmentation part      857.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -16594.79681560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3514.92301329
  PAW double counting   =     51593.61574452   -51284.66543115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8705.96050043
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -204.75220557 eV

  energy without entropy =     -204.75220557  energy(sigma->0) =     -204.75220557


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




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


     EDDAV:  cpu time    1.69: real time    1.69
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    1.70

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.7816057E+03  (-0.7782774E+03)
 number of electron     857.0000000 magnetization 
 augmentation part      857.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -16594.79681560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3514.92301329
  PAW double counting   =     51593.61574452   -51284.66543115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9487.56623073
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -986.35793588 eV

  energy without entropy =     -986.35793588  energy(sigma->0) =     -986.35793588


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




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


     EDDAV:  cpu time    2.00: real time    2.01
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.00: real time    2.01

 eigenvalue-minimisations  :  6039
 total energy-change (2. order) :-0.4226428E+02  (-0.4218341E+02)
 number of electron     857.0000000 magnetization 
 augmentation part      857.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -16594.79681560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3514.92301329
  PAW double counting   =     51593.61574452   -51284.66543115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9529.83051253
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =     -1028.62221767 eV

  energy without entropy =    -1028.62221767  energy(sigma->0) =    -1028.62221767


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




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


     EDDAV:  cpu time    2.31: real time    2.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.36: real time    2.38

 eigenvalue-minimisations  :  7146
 total energy-change (2. order) :-0.3789457E+01  (-0.3788235E+01)
 number of electron     856.0000036 magnetization 
 augmentation part      134.8640614 magnetization 

 Broyden mixing:
  rms(total) = 0.10088E+02    rms(broyden)= 0.10084E+02
  rms(prec ) = 0.10437E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -16594.79681560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3514.92301329
  PAW double counting   =     51593.61574452   -51284.66543115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9533.61996941
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =     -1032.41167455 eV

  energy without entropy =    -1032.41167455  energy(sigma->0) =    -1032.41167455


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4157
 total energy-change (2. order) : 0.1045283E+03  (-0.5689685E+02)
 number of electron     856.0000035 magnetization 
 augmentation part      124.8787806 magnetization 

 Broyden mixing:
  rms(total) = 0.43591E+01    rms(broyden)= 0.43577E+01
  rms(prec ) = 0.44034E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2887
  1.2887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17644.97423650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3587.48679931
  PAW double counting   =     69039.54616046   -68883.55037802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8298.52349275
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -927.88336370 eV

  energy without entropy =     -927.88336370  energy(sigma->0) =     -927.88336370


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.99: real time    0.99
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.40

 eigenvalue-minimisations  :  5654
 total energy-change (2. order) : 0.5746350E+00  (-0.3158558E+01)
 number of electron     856.0000034 magnetization 
 augmentation part      122.6010713 magnetization 

 Broyden mixing:
  rms(total) = 0.18660E+01    rms(broyden)= 0.18657E+01
  rms(prec ) = 0.18962E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6033
  1.1859  2.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17743.85978498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3595.23355050
  PAW double counting   =     86146.25423491   -86079.58516858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8117.48334434
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -927.30872868 eV

  energy without entropy =     -927.30872868  energy(sigma->0) =     -927.30872868


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.79: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.20

 eigenvalue-minimisations  :  4523
 total energy-change (2. order) : 0.1759428E+00  (-0.1225536E+01)
 number of electron     856.0000035 magnetization 
 augmentation part      123.2550094 magnetization 

 Broyden mixing:
  rms(total) = 0.38069E+00    rms(broyden)= 0.38053E+00
  rms(prec ) = 0.41054E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5533
  2.3553  1.1523  1.1523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17672.62423500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3590.51182318
  PAW double counting   =     99019.86336362   -99011.66922464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8125.34629681
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -927.13278584 eV

  energy without entropy =     -927.13278584  energy(sigma->0) =     -927.13278584


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  4878
 total energy-change (2. order) : 0.3429226E+00  (-0.2632427E+00)
 number of electron     856.0000035 magnetization 
 augmentation part      122.5519066 magnetization 

 Broyden mixing:
  rms(total) = 0.12506E+00    rms(broyden)= 0.12492E+00
  rms(prec ) = 0.13089E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5419
  2.1927  1.0686  1.0686  1.8377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17762.02298428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.80783178
  PAW double counting   =    101757.91832875  -101762.10556102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8029.51926233
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.78986329 eV

  energy without entropy =     -926.78986329  energy(sigma->0) =     -926.78986329


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.20: real time    1.22
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.63

 eigenvalue-minimisations  :  6913
 total energy-change (2. order) :-0.3774065E-01  (-0.3763321E-01)
 number of electron     856.0000035 magnetization 
 augmentation part      122.3382489 magnetization 

 Broyden mixing:
  rms(total) = 0.79844E-01    rms(broyden)= 0.79824E-01
  rms(prec ) = 0.84174E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7032
  2.6128  2.6128  1.1012  1.1012  1.0880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17767.06897010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.90474341
  PAW double counting   =    101318.40475060  -101319.47632353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.72358814
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.82760394 eV

  energy without entropy =     -926.82760394  energy(sigma->0) =     -926.82760394


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.14: real time    1.14
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.55

 eigenvalue-minimisations  :  6493
 total energy-change (2. order) :-0.1797468E-01  (-0.1462509E-01)
 number of electron     856.0000035 magnetization 
 augmentation part      122.3286588 magnetization 

 Broyden mixing:
  rms(total) = 0.27467E-01    rms(broyden)= 0.27436E-01
  rms(prec ) = 0.29318E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6363
  2.7552  2.3938  1.6065  1.0665  1.0665  0.9292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17768.86022385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3596.73989602
  PAW double counting   =    101004.47407975  -101001.76876902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8029.56234532
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84557862 eV

  energy without entropy =     -926.84557862  energy(sigma->0) =     -926.84557862


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.24: real time    1.24
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.65

 eigenvalue-minimisations  :  7250
 total energy-change (2. order) :-0.3386204E-02  (-0.4539666E-02)
 number of electron     856.0000035 magnetization 
 augmentation part      122.2430200 magnetization 

 Broyden mixing:
  rms(total) = 0.14112E-01    rms(broyden)= 0.14103E-01
  rms(prec ) = 0.15005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7737
  3.0071  3.0071  2.4634  1.0425  1.0425  0.9266  0.9266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17774.37996625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.08110161
  PAW double counting   =    101157.58302893  -101154.49677690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.76813602
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.84896482 eV

  energy without entropy =     -926.84896482  energy(sigma->0) =     -926.84896482


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.23: real time    1.24
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.64

 eigenvalue-minimisations  :  7223
 total energy-change (2. order) :-0.1875769E-02  (-0.1521149E-02)
 number of electron     856.0000035 magnetization 
 augmentation part      122.2141461 magnetization 

 Broyden mixing:
  rms(total) = 0.44567E-02    rms(broyden)= 0.44495E-02
  rms(prec ) = 0.48027E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7179
  3.5906  2.5295  2.5295  1.0539  1.0539  1.0310  0.9774  0.9774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17776.84463707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.16571891
  PAW double counting   =    101210.51204854  -101205.65749882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.15825596
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85084059 eV

  energy without entropy =     -926.85084059  energy(sigma->0) =     -926.85084059


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.26: real time    1.27
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  7399
 total energy-change (2. order) :-0.5435298E-03  (-0.6030016E-03)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1917423 magnetization 

 Broyden mixing:
  rms(total) = 0.30594E-02    rms(broyden)= 0.30542E-02
  rms(prec ) = 0.32087E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7066
  4.0667  2.7586  2.3924  1.3556  1.0522  1.0522  0.9777  0.9777  0.7266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17777.74860497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21331437
  PAW double counting   =    101191.11497342  -101185.93768279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.62516795
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85138412 eV

  energy without entropy =     -926.85138412  energy(sigma->0) =     -926.85138412


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.26: real time    1.27
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  7393
 total energy-change (2. order) :-0.1787490E-03  (-0.1836237E-03)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1831410 magnetization 

 Broyden mixing:
  rms(total) = 0.13405E-02    rms(broyden)= 0.13378E-02
  rms(prec ) = 0.13785E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7137
  4.4333  2.7692  2.3641  1.6330  1.0508  1.0508  1.0622  1.0299  0.8716  0.8716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17777.90890273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21142809
  PAW double counting   =    101193.63260603  -101188.11046513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.80801294
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85156287 eV

  energy without entropy =     -926.85156287  energy(sigma->0) =     -926.85156287


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.25: real time    1.26
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  7320
 total energy-change (2. order) :-0.6982571E-04  (-0.7117336E-04)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1767449 magnetization 

 Broyden mixing:
  rms(total) = 0.13124E-02    rms(broyden)= 0.13112E-02
  rms(prec ) = 0.13751E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7971
  4.5961  2.6455  2.6455  2.3621  1.8871  1.0560  1.0560  0.9672  0.9478  0.9478
  0.6568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17777.99942785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21442606
  PAW double counting   =    101196.37632027  -101190.71274958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.86198539
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85163270 eV

  energy without entropy =     -926.85163270  energy(sigma->0) =     -926.85163270


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.23: real time    1.23
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  7161
 total energy-change (2. order) :-0.1819982E-04  (-0.1552151E-04)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1742160 magnetization 

 Broyden mixing:
  rms(total) = 0.33511E-03    rms(broyden)= 0.33408E-03
  rms(prec ) = 0.36189E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7638
  4.5668  3.1375  2.6428  2.3894  1.8356  1.0506  1.0506  1.0593  0.9354  0.9354
  0.8979  0.6642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17778.02525046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21503950
  PAW double counting   =    101199.18706943  -101193.39126885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.96902432
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85165090 eV

  energy without entropy =     -926.85165090  energy(sigma->0) =     -926.85165090


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.13: real time    1.13
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.54

 eigenvalue-minimisations  :  6454
 total energy-change (2. order) :-0.6862276E-05  (-0.6379869E-05)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1731874 magnetization 

 Broyden mixing:
  rms(total) = 0.31204E-03    rms(broyden)= 0.31170E-03
  rms(prec ) = 0.32881E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7593
  4.7876  3.4580  2.6851  2.3302  1.9918  1.2047  1.0505  1.0505  0.9870  0.9006
  0.9006  0.8832  0.6408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17778.00652669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21399851
  PAW double counting   =    101199.63571346  -101193.81529258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.01133426
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85165776 eV

  energy without entropy =     -926.85165776  energy(sigma->0) =     -926.85165776


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    1.00: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.41

 eigenvalue-minimisations  :  5290
 total energy-change (2. order) :-0.3081135E-05  (-0.1268743E-05)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1727354 magnetization 

 Broyden mixing:
  rms(total) = 0.12730E-03    rms(broyden)= 0.12710E-03
  rms(prec ) = 0.13604E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6913
  4.2954  3.5703  2.7517  2.3887  1.8178  1.1624  1.1624  1.0522  1.0522  1.0470
  0.9581  0.9581  0.8161  0.6453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17778.02866327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21486559
  PAW double counting   =    101200.21576045  -101194.35598424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.02942318
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85166084 eV

  energy without entropy =     -926.85166084  energy(sigma->0) =     -926.85166084


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 30
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  4559
 total energy-change (2. order) : 0.2757588E-07  (-0.1160683E-05)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1729292 magnetization 

 Broyden mixing:
  rms(total) = 0.19785E-03    rms(broyden)= 0.19781E-03
  rms(prec ) = 0.20372E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5964
  4.2989  3.6142  2.7603  2.3861  1.8119  1.2066  1.2066  1.0530  1.0530  1.0442
  0.9549  0.9549  0.8225  0.6460  0.1332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17777.98942694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21281116
  PAW double counting   =    101199.58204411  -101193.74461362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.04425933
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85166081 eV

  energy without entropy =     -926.85166081  energy(sigma->0) =     -926.85166081


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.21
  RMM-DIIS:  cpu time    0.67: real time    0.68
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.03

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) :-0.2161396E-06  (-0.2706411E-06)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1729292 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.79246975
  -Hartree energ DENC   =    -17777.99470430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21312087
  PAW double counting   =    101199.70282200  -101193.86073823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.04394517
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85166103 eV

  energy without entropy =     -926.85166103  energy(sigma->0) =     -926.85166103


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.3437       2 -71.9369       3 -71.3732       4 -71.6638       5 -71.5122
       6 -71.2549       7 -71.3437       8 -71.9369       9 -71.3732      10 -71.6638
      11 -71.5122      12 -71.2549      13 -71.3437      14 -71.9369      15 -71.3732
      16 -71.6638      17 -71.5122      18 -71.2549      19 -71.5738      20 -71.6637
      21 -71.2781      22 -71.3871      23 -71.9096      24 -71.2965      25 -71.5737
      26 -71.6638      27 -71.2781      28 -71.3871      29 -71.9096      30 -71.2965
      31 -71.5737      32 -71.6637      33 -71.2781      34 -71.3871      35 -71.9096
      36 -71.2965      37 -71.5964      38 -72.1768      39 -71.5736      40 -71.8456
      41 -71.8201      42 -71.4947      43 -71.5964      44 -72.1768      45 -71.5736
      46 -71.8456      47 -71.8201      48 -71.4947      49 -71.5964      50 -72.1768
      51 -71.5736      52 -71.8456      53 -71.8201      54 -71.4947      55 -71.5650
      56 -72.2851      57 -71.5430      58 -71.8116      59 -71.7751      60 -71.4730
      61 -71.5650      62 -72.2851      63 -71.5430      64 -71.8116      65 -71.7751
      66 -71.4730      67 -71.5650      68 -72.2851      69 -71.5430      70 -71.8117
      71 -71.7751      72 -71.4730      73 -71.0473      74 -71.0195      75 -71.4138
      76 -71.1685      77 -70.9499      78 -44.4591      79 -45.3050      80 -44.4256
      81 -44.6769      82 -44.6034      83 -44.3546      84 -44.4591      85 -45.3051
      86 -44.4256      87 -44.6769      88 -44.6034      89 -44.3546      90 -44.4591
      91 -45.3050      92 -44.4256      93 -44.6769      94 -44.6034      95 -44.3546
      96 -45.2030      97 -44.8261      98 -44.7202      99 -45.1426     100 -44.7698
     101 -44.6110     102 -44.8890     103 -45.2050     104 -44.6940     105 -44.7585
     106 -45.1278     107 -44.6219     108 -86.4088     109 -87.0081     110 -86.3825
     111 -86.6535     112 -86.6200     113 -86.3107     114 -86.4088     115 -87.0081
     116 -86.3825     117 -86.6535     118 -86.6200     119 -86.3107     120 -86.4088
     121 -87.0081     122 -86.3825     123 -86.6535     124 -86.6199     125 -86.3107
     126 -36.2616     127 -35.8160     128 -35.6775     129 -35.7793     130 -35.7297
 
 
 
 E-fermi :   2.2584     XC(G=0):  -9.9336     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4374      2.00000
      2     -36.4367      2.00000
      3     -36.4367      2.00000
      4     -36.3249      2.00000
      5     -36.3103      2.00000
      6     -36.2680      2.00000
      7     -36.2420      2.00000
      8     -35.9966      2.00000
      9     -35.9404      2.00000
     10     -35.8879      2.00000
     11     -35.8842      2.00000
     12     -35.8290      2.00000
     13     -35.8056      2.00000
     14     -35.8051      2.00000
     15     -35.8026      2.00000
     16     -35.8026      2.00000
     17     -35.7402      2.00000
     18     -35.7329      2.00000
     19     -35.7309      2.00000
     20     -35.7294      2.00000
     21     -35.7294      2.00000
     22     -35.5844      2.00000
     23     -35.5817      2.00000
     24     -35.5817      2.00000
     25     -35.5520      2.00000
     26     -35.5493      2.00000
     27     -35.5493      2.00000
     28     -35.4806      2.00000
     29     -35.4779      2.00000
     30     -35.4779      2.00000
     31     -18.6706      2.00000
     32     -18.6706      2.00000
     33     -18.6552      2.00000
     34     -18.4129      2.00000
     35     -18.3620      2.00000
     36     -18.3620      2.00000
     37     -18.3613      2.00000
     38     -18.2923      2.00000
     39     -18.2923      2.00000
     40     -18.1393      2.00000
     41     -18.1131      2.00000
     42     -18.0842      2.00000
     43     -18.0842      2.00000
     44     -18.0541      2.00000
     45     -18.0541      2.00000
     46     -18.0084      2.00000
     47     -17.9267      2.00000
     48     -17.9267      2.00000
     49     -17.7981      2.00000
     50     -17.7402      2.00000
     51     -17.7314      2.00000
     52     -17.7314      2.00000
     53     -17.5986      2.00000
     54     -17.5733      2.00000
     55     -17.5379      2.00000
     56     -17.5310      2.00000
     57     -17.5310      2.00000
     58     -17.4846      2.00000
     59     -17.4846      2.00000
     60     -17.4320      2.00000
     61     -17.4320      2.00000
     62     -17.3920      2.00000
     63     -17.3920      2.00000
     64     -17.3422      2.00000
     65     -17.2872      2.00000
     66     -17.2868      2.00000
     67     -17.2868      2.00000
     68     -17.2463      2.00000
     69     -17.2463      2.00000
     70     -17.2436      2.00000
     71     -17.2331      2.00000
     72     -17.1978      2.00000
     73     -17.1505      2.00000
     74     -17.1233      2.00000
     75     -17.1156      2.00000
     76     -17.1156      2.00000
     77     -17.0917      2.00000
     78     -17.0902      2.00000
     79     -17.0902      2.00000
     80     -17.0489      2.00000
     81     -17.0489      2.00000
     82     -17.0469      2.00000
     83     -17.0189      2.00000
     84     -17.0189      2.00000
     85     -17.0008      2.00000
     86     -17.0008      2.00000
     87     -16.9912      2.00000
     88     -16.9845      2.00000
     89     -16.9845      2.00000
     90     -16.9527      2.00000
     91     -16.9379      2.00000
     92     -16.9379      2.00000
     93     -16.9304      2.00000
     94     -16.9200      2.00000
     95     -16.9023      2.00000
     96     -16.9023      2.00000
     97     -16.8863      2.00000
     98     -16.8863      2.00000
     99     -16.8725      2.00000
    100     -16.8658      2.00000
    101     -16.8601      2.00000
    102     -16.8601      2.00000
    103     -16.8273      2.00000
    104     -16.8273      2.00000
    105     -16.8102      2.00000
    106     -16.8102      2.00000
    107     -16.8094      2.00000
    108     -16.7904      2.00000
    109     -16.7750      2.00000
    110     -16.7671      2.00000
    111     -16.7671      2.00000
    112     -16.7372      2.00000
    113     -16.7302      2.00000
    114     -16.7302      2.00000
    115     -16.7237      2.00000
    116     -16.7148      2.00000
    117     -16.7148      2.00000
    118     -16.7044      2.00000
    119     -16.7044      2.00000
    120     -16.6804      2.00000
    121     -16.6804      2.00000
    122     -16.6443      2.00000
    123     -16.6443      2.00000
    124     -16.6205      2.00000
    125     -16.6149      2.00000
    126     -16.6034      2.00000
    127     -16.6034      2.00000
    128     -16.5888      2.00000
    129     -16.5888      2.00000
    130     -16.5855      2.00000
    131     -16.5093      2.00000
    132     -16.5093      2.00000
    133     -16.4900      2.00000
    134     -16.4704      2.00000
    135     -16.4704      2.00000
    136     -16.4447      2.00000
    137     -16.3895      2.00000
    138     -16.3895      2.00000
    139     -15.8227      2.00000
    140     -15.8227      2.00000
    141     -15.8004      2.00000
    142     -15.7068      2.00000
    143     -15.7068      2.00000
    144     -15.6820      2.00000
    145     -15.5058      2.00000
    146     -15.5058      2.00000
    147     -15.5034      2.00000
    148     -15.4598      2.00000
    149     -15.4366      2.00000
    150     -15.4366      2.00000
    151     -15.4205      2.00000
    152     -15.4131      2.00000
    153     -15.4131      2.00000
    154     -15.3365      2.00000
    155     -15.3288      2.00000
    156     -15.3288      2.00000
    157     -15.2795      2.00000
    158     -15.2665      2.00000
    159     -15.2665      2.00000
    160     -15.2361      2.00000
    161     -15.2338      2.00000
    162     -15.2338      2.00000
    163     -15.2301      2.00000
    164     -15.2022      2.00000
    165     -15.2022      2.00000
    166     -15.1828      2.00000
    167     -15.1808      2.00000
    168     -15.1808      2.00000
    169     -15.1370      2.00000
    170     -15.1370      2.00000
    171     -15.1168      2.00000
    172     -15.1035      2.00000
    173     -15.1035      2.00000
    174     -15.0773      2.00000
    175     -15.0217      2.00000
    176     -15.0174      2.00000
    177     -15.0174      2.00000
    178     -14.9950      2.00000
    179     -14.9950      2.00000
    180     -14.9882      2.00000
    181     -14.9744      2.00000
    182     -14.9744      2.00000
    183     -14.9737      2.00000
    184     -14.9365      2.00000
    185     -14.9031      2.00000
    186     -14.8962      2.00000
    187     -14.8962      2.00000
    188     -14.8788      2.00000
    189     -14.8788      2.00000
    190     -14.8642      2.00000
    191     -14.8021      2.00000
    192     -14.8021      2.00000
    193     -14.7896      2.00000
    194     -14.7162      2.00000
    195     -14.6197      2.00000
    196     -14.5828      2.00000
    197     -14.4983      2.00000
    198      -5.5991      2.00000
    199      -5.3372      2.00000
    200      -5.3372      2.00000
    201      -5.2098      2.00000
    202      -5.1662      2.00000
    203      -5.0121      2.00000
    204      -5.0121      2.00000
    205      -4.9881      2.00000
    206      -4.9613      2.00000
    207      -4.9613      2.00000
    208      -4.8586      2.00000
    209      -4.7769      2.00000
    210      -4.7769      2.00000
    211      -4.7161      2.00000
    212      -4.7161      2.00000
    213      -4.6871      2.00000
    214      -4.6319      2.00000
    215      -4.6319      2.00000
    216      -3.3996      2.00000
    217      -3.3996      2.00000
    218      -3.3934      2.00000
    219      -3.2843      2.00000
    220      -3.1335      2.00000
    221      -3.1335      2.00000
    222      -3.1302      2.00000
    223      -3.1143      2.00000
    224      -3.1143      2.00000
    225      -3.0830      2.00000
    226      -3.0221      2.00000
    227      -2.9834      2.00000
    228      -2.9834      2.00000
    229      -2.9813      2.00000
    230      -2.9716      2.00000
    231      -2.9716      2.00000
    232      -2.8879      2.00000
    233      -2.8763      2.00000
    234      -2.8763      2.00000
    235      -2.8577      2.00000
    236      -2.8338      2.00000
    237      -2.8338      2.00000
    238      -2.7944      2.00000
    239      -2.7944      2.00000
    240      -2.7764      2.00000
    241      -2.7603      2.00000
    242      -2.7009      2.00000
    243      -2.7009      2.00000
    244      -2.6977      2.00000
    245      -2.6863      2.00000
    246      -2.6610      2.00000
    247      -2.6610      2.00000
    248      -2.6543      2.00000
    249      -2.5997      2.00000
    250      -2.5997      2.00000
    251      -2.5838      2.00000
    252      -2.5686      2.00000
    253      -2.5686      2.00000
    254      -2.5184      2.00000
    255      -2.5105      2.00000
    256      -2.4840      2.00000
    257      -2.4840      2.00000
    258      -2.4287      2.00000
    259      -2.3983      2.00000
    260      -2.3983      2.00000
    261      -2.3852      2.00000
    262      -2.3852      2.00000
    263      -2.3778      2.00000
    264      -2.3458      2.00000
    265      -2.3328      2.00000
    266      -2.3328      2.00000
    267      -2.2422      2.00000
    268      -2.2350      2.00000
    269      -2.2350      2.00000
    270      -2.2088      2.00000
    271      -2.2088      2.00000
    272      -2.1378      2.00000
    273      -1.9455      2.00000
    274      -1.6630      2.00000
    275      -1.4401      2.00000
    276      -1.3249      2.00000
    277      -1.2255      2.00000
    278      -1.2255      2.00000
    279      -1.0941      2.00000
    280      -1.0554      2.00000
    281      -0.9996      2.00000
    282      -0.9413      2.00000
    283      -0.9413      2.00000
    284      -0.9035      2.00000
    285      -0.8848      2.00000
    286      -0.8669      2.00000
    287      -0.8185      2.00000
    288      -0.8185      2.00000
    289      -0.7912      2.00000
    290      -0.7912      2.00000
    291      -0.7759      2.00000
    292      -0.7321      2.00000
    293      -0.7321      2.00000
    294      -0.7185      2.00000
    295      -0.6499      2.00000
    296      -0.6499      2.00000
    297      -0.6420      2.00000
    298      -0.6420      2.00000
    299      -0.5781      2.00000
    300      -0.5711      2.00000
    301      -0.5711      2.00000
    302      -0.5610      2.00000
    303      -0.5275      2.00000
    304      -0.5275      2.00000
    305      -0.4973      2.00000
    306      -0.4790      2.00000
    307      -0.4790      2.00000
    308      -0.4547      2.00000
    309      -0.4547      2.00000
    310      -0.4441      2.00000
    311      -0.4249      2.00000
    312      -0.3994      2.00000
    313      -0.3522      2.00000
    314      -0.3522      2.00000
    315      -0.3211      2.00000
    316      -0.3211      2.00000
    317      -0.2947      2.00000
    318      -0.2947      2.00000
    319      -0.2822      2.00000
    320      -0.2822      2.00000
    321      -0.2280      2.00000
    322      -0.2280      2.00000
    323      -0.1971      2.00000
    324      -0.1878      2.00000
    325      -0.1878      2.00000
    326      -0.1612      2.00000
    327      -0.1612      2.00000
    328      -0.1585      2.00000
    329      -0.1338      2.00000
    330      -0.1338      2.00000
    331      -0.0883      2.00000
    332      -0.0883      2.00000
    333      -0.0543      2.00000
    334      -0.0334      2.00000
    335       0.0339      2.00000
    336       0.0339      2.00000
    337       0.0734      2.00000
    338       0.0735      2.00000
    339       0.0849      2.00000
    340       0.1059      2.00000
    341       0.1438      2.00000
    342       0.1577      2.00000
    343       0.1577      2.00000
    344       0.1708      2.00000
    345       0.1992      2.00000
    346       0.1992      2.00000
    347       0.2216      2.00000
    348       0.2578      2.00000
    349       0.2578      2.00000
    350       0.2697      2.00000
    351       0.3288      2.00000
    352       0.3288      2.00000
    353       0.3495      2.00000
    354       0.3495      2.00000
    355       0.3665      2.00000
    356       0.3956      2.00000
    357       0.4000      2.00000
    358       0.4000      2.00000
    359       0.4747      2.00000
    360       0.4747      2.00000
    361       0.5271      2.00000
    362       0.6048      2.00000
    363       0.6048      2.00000
    364       0.6612      2.00000
    365       0.7294      2.00000
    366       0.7811      2.00000
    367       0.7811      2.00000
    368       0.8297      2.00000
    369       0.8297      2.00000
    370       0.8754      2.00000
    371       0.8754      2.00000
    372       0.9251      2.00000
    373       0.9251      2.00000
    374       0.9618      2.00000
    375       1.0074      2.00000
    376       1.0074      2.00000
    377       1.0127      2.00000
    378       1.0818      2.00000
    379       1.0818      2.00000
    380       1.1168      2.00000
    381       1.1168      2.00000
    382       1.1195      2.00000
    383       1.1733      2.00000
    384       1.1733      2.00000
    385       1.1939      2.00000
    386       1.1939      2.00000
    387       1.2064      2.00000
    388       1.2184      2.00000
    389       1.2257      2.00000
    390       1.2257      2.00000
    391       1.2785      2.00000
    392       1.2954      2.00000
    393       1.3396      2.00000
    394       1.3396      2.00000
    395       1.3882      2.00000
    396       1.3882      2.00000
    397       1.3908      2.00000
    398       1.4191      2.00000
    399       1.4191      2.00000
    400       1.4342      2.00000
    401       1.4342      2.00000
    402       1.4538      2.00000
    403       1.4646      2.00000
    404       1.4928      2.00000
    405       1.4928      2.00000
    406       1.5352      2.00000
    407       1.5352      2.00000
    408       1.5410      2.00000
    409       1.5629      2.00000
    410       1.5629      2.00000
    411       1.6041      2.00000
    412       1.6183      2.00000
    413       1.6183      2.00000
    414       1.6417      2.00000
    415       1.6680      2.00000
    416       1.7031      2.00000
    417       1.7031      2.00000
    418       1.7515      2.00000
    419       1.7515      2.00000
    420       1.7793      2.00000
    421       1.7793      2.00000
    422       1.8337      2.00000
    423       1.8709      2.00000
    424       1.8709      2.00000
    425       1.8769      2.00000
    426       1.9475      2.00000
    427       1.9475      2.00000
    428       1.9653      2.00000
    429       6.0531      0.00000
    430       7.4163      0.00000
    431       7.6296      0.00000
    432       7.9838      0.00000
    433       7.9978      0.00000
    434       7.9980      0.00000
    435       8.0751      0.00000
    436       8.1642      0.00000
    437       8.4590      0.00000
    438       8.4591      0.00000
    439       8.4610      0.00000
    440       8.4725      0.00000
    441       8.4829      0.00000
    442       8.4866      0.00000
    443       8.5049      0.00000
    444       8.5757      0.00000
    445       8.6142      0.00000
    446       8.6273      0.00000
    447       8.6548      0.00000
    448       8.6771      0.00000
    449       8.6806      0.00000
    450       8.7195      0.00000
    451       8.7210      0.00000
    452       8.7265      0.00000
    453       8.7672      0.00000
    454       8.8180      0.00000
    455       8.8208      0.00000
    456       8.8811      0.00000
    457       8.8892      0.00000
    458       8.8918      0.00000
    459       8.9066      0.00000
    460       8.9098      0.00000
    461       8.9288      0.00000
    462       8.9341      0.00000
    463       8.9403      0.00000
    464       8.9616      0.00000
    465       9.0144      0.00000
    466       9.0603      0.00000
    467       9.0738      0.00000
    468       9.0913      0.00000
    469       9.1681      0.00000
    470       9.1740      0.00000
    471       9.1853      0.00000
    472       9.2031      0.00000
    473       9.2592      0.00000
    474       9.2645      0.00000
    475       9.2673      0.00000
    476       9.2758      0.00000
    477       9.2850      0.00000
    478       9.3020      0.00000
    479       9.3100      0.00000
    480       9.3236      0.00000
    481       9.3553      0.00000
    482       9.3823      0.00000
    483       9.4156      0.00000
    484       9.4276      0.00000
    485       9.4357      0.00000
    486       9.4778      0.00000
    487       9.4852      0.00000
    488       9.4926      0.00000
    489       9.5202      0.00000
    490       9.5444      0.00000
    491       9.5550      0.00000
    492       9.5772      0.00000
    493       9.5886      0.00000
    494       9.6016      0.00000
    495       9.6191      0.00000
    496       9.6385      0.00000
    497       9.6542      0.00000
    498       9.6586      0.00000
    499       9.6658      0.00000
    500       9.6906      0.00000
    501       9.7082      0.00000
    502       9.7285      0.00000
    503       9.7496      0.00000
    504       9.7703      0.00000
    505       9.8049      0.00000
    506       9.8277      0.00000
    507       9.8358      0.00000
    508       9.8548      0.00000
    509       9.8719      0.00000
    510       9.8848      0.00000
    511       9.9217      0.00000
    512       9.9860      0.00000
    513      10.0262      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4371      2.00000
      2     -36.4369      2.00000
      3     -36.4367      2.00000
      4     -36.3249      2.00000
      5     -36.3103      2.00000
      6     -36.2680      2.00000
      7     -36.2420      2.00000
      8     -35.9966      2.00000
      9     -35.9404      2.00000
     10     -35.8879      2.00000
     11     -35.8842      2.00000
     12     -35.8290      2.00000
     13     -35.8056      2.00000
     14     -35.8051      2.00000
     15     -35.8025      2.00000
     16     -35.8025      2.00000
     17     -35.7402      2.00000
     18     -35.7330      2.00000
     19     -35.7309      2.00000
     20     -35.7294      2.00000
     21     -35.7294      2.00000
     22     -35.5845      2.00000
     23     -35.5817      2.00000
     24     -35.5817      2.00000
     25     -35.5521      2.00000
     26     -35.5493      2.00000
     27     -35.5493      2.00000
     28     -35.4807      2.00000
     29     -35.4779      2.00000
     30     -35.4779      2.00000
     31     -18.7287      2.00000
     32     -18.6558      2.00000
     33     -18.5955      2.00000
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    194     -14.7039      2.00000
    195     -14.6086      2.00000
    196     -14.5736      2.00000
    197     -14.5017      2.00000
    198      -5.4973      2.00000
    199      -5.4080      2.00000
    200      -5.3514      2.00000
    201      -5.1443      2.00000
    202      -5.1189      2.00000
    203      -5.0356      2.00000
    204      -5.0165      2.00000
    205      -5.0044      2.00000
    206      -4.9760      2.00000
    207      -4.9255      2.00000
    208      -4.8423      2.00000
    209      -4.8326      2.00000
    210      -4.7916      2.00000
    211      -4.7433      2.00000
    212      -4.7182      2.00000
    213      -4.7050      2.00000
    214      -4.6451      2.00000
    215      -4.5784      2.00000
    216      -3.6394      2.00000
    217      -3.4591      2.00000
    218      -3.3610      2.00000
    219      -3.3058      2.00000
    220      -3.1936      2.00000
    221      -3.1794      2.00000
    222      -3.1659      2.00000
    223      -3.1403      2.00000
    224      -3.1256      2.00000
    225      -3.0719      2.00000
    226      -3.0463      2.00000
    227      -3.0265      2.00000
    228      -3.0200      2.00000
    229      -3.0062      2.00000
    230      -2.9848      2.00000
    231      -2.9628      2.00000
    232      -2.9501      2.00000
    233      -2.9158      2.00000
    234      -2.8914      2.00000
    235      -2.8464      2.00000
    236      -2.8263      2.00000
    237      -2.8086      2.00000
    238      -2.7840      2.00000
    239      -2.7795      2.00000
    240      -2.7678      2.00000
    241      -2.7519      2.00000
    242      -2.7323      2.00000
    243      -2.7300      2.00000
    244      -2.7189      2.00000
    245      -2.6900      2.00000
    246      -2.6614      2.00000
    247      -2.6379      2.00000
    248      -2.6329      2.00000
    249      -2.6262      2.00000
    250      -2.6065      2.00000
    251      -2.5928      2.00000
    252      -2.5555      2.00000
    253      -2.5370      2.00000
    254      -2.5241      2.00000
    255      -2.4856      2.00000
    256      -2.4613      2.00000
    257      -2.4408      2.00000
    258      -2.4271      2.00000
    259      -2.4148      2.00000
    260      -2.3812      2.00000
    261      -2.3760      2.00000
    262      -2.3684      2.00000
    263      -2.3232      2.00000
    264      -2.3071      2.00000
    265      -2.2625      2.00000
    266      -2.2473      2.00000
    267      -2.2304      2.00000
    268      -2.2182      2.00000
    269      -2.1842      2.00000
    270      -2.1594      2.00000
    271      -2.1257      2.00000
    272      -2.0683      2.00000
    273      -1.9483      2.00000
    274      -1.6552      2.00000
    275      -1.3248      2.00000
    276      -1.2614      2.00000
    277      -1.1823      2.00000
    278      -1.1288      2.00000
    279      -1.1220      2.00000
    280      -1.0552      2.00000
    281      -1.0065      2.00000
    282      -0.9557      2.00000
    283      -0.9097      2.00000
    284      -0.8962      2.00000
    285      -0.8457      2.00000
    286      -0.8359      2.00000
    287      -0.8106      2.00000
    288      -0.8040      2.00000
    289      -0.8006      2.00000
    290      -0.7758      2.00000
    291      -0.7657      2.00000
    292      -0.7340      2.00000
    293      -0.7236      2.00000
    294      -0.7060      2.00000
    295      -0.6876      2.00000
    296      -0.6739      2.00000
    297      -0.6551      2.00000
    298      -0.6276      2.00000
    299      -0.6028      2.00000
    300      -0.5907      2.00000
    301      -0.5828      2.00000
    302      -0.5459      2.00000
    303      -0.5375      2.00000
    304      -0.5217      2.00000
    305      -0.5000      2.00000
    306      -0.4800      2.00000
    307      -0.4387      2.00000
    308      -0.4303      2.00000
    309      -0.4236      2.00000
    310      -0.4162      2.00000
    311      -0.3904      2.00000
    312      -0.3778      2.00000
    313      -0.3659      2.00000
    314      -0.3538      2.00000
    315      -0.3435      2.00000
    316      -0.3303      2.00000
    317      -0.3150      2.00000
    318      -0.3000      2.00000
    319      -0.2891      2.00000
    320      -0.2774      2.00000
    321      -0.2634      2.00000
    322      -0.2504      2.00000
    323      -0.2377      2.00000
    324      -0.2237      2.00000
    325      -0.2048      2.00000
    326      -0.1929      2.00000
    327      -0.1772      2.00000
    328      -0.1683      2.00000
    329      -0.1654      2.00000
    330      -0.1286      2.00000
    331      -0.0993      2.00000
    332      -0.0607      2.00000
    333      -0.0421      2.00000
    334      -0.0377      2.00000
    335      -0.0314      2.00000
    336      -0.0117      2.00000
    337       0.0158      2.00000
    338       0.0253      2.00000
    339       0.0383      2.00000
    340       0.0723      2.00000
    341       0.1019      2.00000
    342       0.1232      2.00000
    343       0.1542      2.00000
    344       0.1653      2.00000
    345       0.1839      2.00000
    346       0.1954      2.00000
    347       0.2150      2.00000
    348       0.2294      2.00000
    349       0.2691      2.00000
    350       0.2938      2.00000
    351       0.3015      2.00000
    352       0.3395      2.00000
    353       0.3655      2.00000
    354       0.3817      2.00000
    355       0.4095      2.00000
    356       0.4344      2.00000
    357       0.4491      2.00000
    358       0.4828      2.00000
    359       0.5067      2.00000
    360       0.5152      2.00000
    361       0.6050      2.00000
    362       0.6126      2.00000
    363       0.6387      2.00000
    364       0.6608      2.00000
    365       0.6765      2.00000
    366       0.7318      2.00000
    367       0.7750      2.00000
    368       0.8360      2.00000
    369       0.8558      2.00000
    370       0.8749      2.00000
    371       0.8890      2.00000
    372       0.9436      2.00000
    373       0.9530      2.00000
    374       0.9645      2.00000
    375       1.0060      2.00000
    376       1.0420      2.00000
    377       1.0608      2.00000
    378       1.0652      2.00000
    379       1.0809      2.00000
    380       1.1216      2.00000
    381       1.1365      2.00000
    382       1.1512      2.00000
    383       1.1865      2.00000
    384       1.1921      2.00000
    385       1.2075      2.00000
    386       1.2196      2.00000
    387       1.2267      2.00000
    388       1.2355      2.00000
    389       1.2474      2.00000
    390       1.2782      2.00000
    391       1.2842      2.00000
    392       1.2991      2.00000
    393       1.3239      2.00000
    394       1.3432      2.00000
    395       1.3514      2.00000
    396       1.3561      2.00000
    397       1.3717      2.00000
    398       1.3886      2.00000
    399       1.3985      2.00000
    400       1.4189      2.00000
    401       1.4286      2.00000
    402       1.4360      2.00000
    403       1.4579      2.00000
    404       1.4663      2.00000
    405       1.4730      2.00000
    406       1.4903      2.00000
    407       1.5157      2.00000
    408       1.5316      2.00000
    409       1.5527      2.00000
    410       1.5679      2.00000
    411       1.5764      2.00000
    412       1.5830      2.00000
    413       1.6005      2.00000
    414       1.6223      2.00000
    415       1.6494      2.00000
    416       1.6691      2.00000
    417       1.6804      2.00000
    418       1.6996      2.00000
    419       1.7195      2.00000
    420       1.7395      2.00000
    421       1.7567      2.00000
    422       1.7763      2.00000
    423       1.7934      2.00000
    424       1.8371      2.00000
    425       1.8894      2.00000
    426       1.9208      2.00000
    427       1.9504      2.00000
    428       2.0010      2.00000
    429       6.2891      0.00000
    430       7.7166      0.00000
    431       7.8625      0.00000
    432       7.9058      0.00000
    433       7.9176      0.00000
    434       8.0571      0.00000
    435       8.1615      0.00000
    436       8.2538      0.00000
    437       8.2800      0.00000
    438       8.3278      0.00000
    439       8.3927      0.00000
    440       8.4152      0.00000
    441       8.4984      0.00000
    442       8.5144      0.00000
    443       8.5278      0.00000
    444       8.5758      0.00000
    445       8.6224      0.00000
    446       8.6249      0.00000
    447       8.6496      0.00000
    448       8.6683      0.00000
    449       8.6875      0.00000
    450       8.7022      0.00000
    451       8.7454      0.00000
    452       8.7987      0.00000
    453       8.8128      0.00000
    454       8.8265      0.00000
    455       8.8475      0.00000
    456       8.8699      0.00000
    457       8.8874      0.00000
    458       8.9180      0.00000
    459       8.9388      0.00000
    460       8.9553      0.00000
    461       8.9648      0.00000
    462       8.9738      0.00000
    463       9.0015      0.00000
    464       9.0183      0.00000
    465       9.0475      0.00000
    466       9.0646      0.00000
    467       9.0916      0.00000
    468       9.1204      0.00000
    469       9.1286      0.00000
    470       9.1461      0.00000
    471       9.1633      0.00000
    472       9.1796      0.00000
    473       9.1925      0.00000
    474       9.2079      0.00000
    475       9.2277      0.00000
    476       9.2526      0.00000
    477       9.2624      0.00000
    478       9.2747      0.00000
    479       9.3045      0.00000
    480       9.3196      0.00000
    481       9.3282      0.00000
    482       9.3381      0.00000
    483       9.3612      0.00000
    484       9.3655      0.00000
    485       9.3831      0.00000
    486       9.4142      0.00000
    487       9.4298      0.00000
    488       9.4601      0.00000
    489       9.4691      0.00000
    490       9.4856      0.00000
    491       9.4951      0.00000
    492       9.5168      0.00000
    493       9.5335      0.00000
    494       9.5534      0.00000
    495       9.5590      0.00000
    496       9.5712      0.00000
    497       9.5835      0.00000
    498       9.5921      0.00000
    499       9.6158      0.00000
    500       9.6379      0.00000
    501       9.6469      0.00000
    502       9.6724      0.00000
    503       9.6942      0.00000
    504       9.7271      0.00000
    505       9.7545      0.00000
    506       9.7639      0.00000
    507       9.7937      0.00000
    508       9.8154      0.00000
    509       9.8441      0.00000
    510       9.8696      0.00000
    511       9.9282      0.00000
    512       9.9710      0.00000
    513      10.0517      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
 12.350 -15.041   0.023  -0.067  -0.044  -0.028   0.084   0.055
-15.041  18.337  -0.029   0.085   0.056   0.036  -0.107  -0.070
  0.023  -0.029  -8.532   0.025   0.020  10.260  -0.034  -0.027
 -0.067   0.085   0.025  -8.610  -0.053  -0.034  10.364   0.071
 -0.044   0.056   0.020  -0.053  -8.565  -0.027   0.071  10.303
 -0.028   0.036  10.260  -0.034  -0.027 -12.187   0.046   0.036
  0.084  -0.107  -0.034  10.364   0.071   0.046 -12.327  -0.096
  0.055  -0.070  -0.027   0.071  10.303   0.036  -0.096 -12.245
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.084   0.253   0.167  -0.037   0.111   0.073
  0.522   0.138  -0.080   0.236   0.156  -0.020   0.061   0.040
 -0.084  -0.080   2.211  -0.037  -0.044   0.262  -0.036  -0.031
  0.253   0.236  -0.037   2.379   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.263  -0.031   0.081   0.307
 -0.037  -0.020   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.111   0.061  -0.036   0.378   0.081  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3119.97980  3119.97980  3119.97980
  Ewald  -16633.93432-16633.94514-15278.37063    -0.00107     0.00165    -0.00029
  Hartree  5685.96047  5685.95360  6406.09978    -0.00099     0.00052     0.00025
  E(xc)   -4017.14791 -4017.14806 -4012.25712    -0.00012     0.00001     0.00000
  Local   -2182.28971 -2182.27470 -4197.67896    -0.00055    -0.00207    -0.00007
  n-local -2152.66289 -2152.66247 -2169.20660     0.00150     0.00004    -0.00007
  augment  1156.34746  1156.34955  1158.78999     0.00091    -0.00001     0.00002
  Kinetic 14973.63002 14973.62882 14923.38478    -0.00060    -0.00018     0.00013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.11708   -50.11861   -49.25897    -0.00091    -0.00005    -0.00003
  in kB     -49.00814   -49.00963   -48.16902    -0.00089    -0.00005    -0.00003
  external pressure =      -48.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.939E+02 0.582E+01 0.896E+02   -.112E+03 0.339E+01 -.117E+03   0.178E+02 -.921E+01 0.272E+02   -.770E-05 0.212E-05 0.981E-04
   0.147E+03 0.105E+02 0.644E+02   -.166E+03 -.161E+01 -.918E+02   0.186E+02 -.890E+01 0.274E+02   0.271E-03 0.304E-04 -.192E-03
   0.923E+02 0.123E+01 0.129E+03   -.109E+03 0.848E+01 -.155E+03   0.171E+02 -.971E+01 0.264E+02   0.213E-04 -.750E-05 0.216E-03
   -.116E+03 -.907E+01 -.129E+03   0.132E+03 -.233E+01 0.155E+03   -.160E+02 0.114E+02 -.262E+02   -.204E-03 0.198E-04 -.480E-03
   -.921E+02 -.743E+01 -.686E+02   0.109E+03 -.242E+01 0.966E+02   -.173E+02 0.985E+01 -.280E+02   -.108E-04 -.143E-04 0.268E-03
   -.876E+02 -.218E+00 -.107E+03   0.104E+03 -.105E+02 0.135E+03   -.163E+02 0.107E+02 -.272E+02   0.942E-05 0.131E-04 -.326E-04
   -.520E+02 0.784E+02 0.896E+02   0.529E+02 -.985E+02 -.117E+03   -.933E+00 0.200E+02 0.272E+02   0.224E-05 -.477E-05 0.961E-04
   -.826E+02 0.122E+03 0.644E+02   0.842E+02 -.143E+03 -.918E+02   -.159E+01 0.206E+02 0.274E+02   -.157E-03 0.222E-03 -.180E-03
   -.472E+02 0.793E+02 0.129E+03   0.474E+02 -.990E+02 -.155E+03   -.166E+00 0.197E+02 0.264E+02   -.106E-04 0.203E-04 0.226E-03
   0.656E+02 -.955E+02 -.129E+03   -.638E+02 0.115E+03 0.155E+03   -.185E+01 -.196E+02 -.262E+02   0.878E-04 -.194E-03 -.477E-03
   0.525E+02 -.761E+02 -.686E+02   -.526E+02 0.960E+02 0.966E+02   0.132E+00 -.199E+02 -.280E+02   0.112E-04 0.213E-05 0.270E-03
   0.440E+02 -.757E+02 -.107E+03   -.429E+02 0.952E+02 0.135E+03   -.113E+01 -.195E+02 -.272E+02   -.203E-04 -.219E-05 -.373E-04
   -.419E+02 -.842E+02 0.896E+02   0.588E+02 0.951E+02 -.117E+03   -.169E+02 -.108E+02 0.272E+02   0.157E-05 -.212E-06 0.984E-04
   -.644E+02 -.133E+03 0.644E+02   0.814E+02 0.144E+03 -.918E+02   -.170E+02 -.117E+02 0.274E+02   -.105E-03 -.250E-03 -.183E-03
   -.451E+02 -.805E+02 0.129E+03   0.621E+02 0.905E+02 -.155E+03   -.170E+02 -.999E+01 0.264E+02   -.866E-05 -.173E-04 0.220E-03
   0.499E+02 0.105E+03 -.129E+03   -.678E+02 -.113E+03 0.155E+03   0.179E+02 0.819E+01 -.262E+02   0.118E-03 0.170E-03 -.482E-03
   0.396E+02 0.835E+02 -.686E+02   -.568E+02 -.936E+02 0.966E+02   0.172E+02 0.101E+02 -.280E+02   -.785E-06 0.162E-04 0.277E-03
   0.436E+02 0.760E+02 -.107E+03   -.610E+02 -.847E+02 0.135E+03   0.174E+02 0.876E+01 -.272E+02   0.605E-05 -.120E-04 -.325E-04
   -.974E+02 -.105E+02 0.710E+02   0.116E+03 0.203E+01 -.984E+02   -.185E+02 0.851E+01 0.274E+02   -.154E-04 -.307E-04 -.273E-03
   -.131E+03 -.156E+02 0.128E+03   0.148E+03 0.525E+01 -.154E+03   -.171E+02 0.104E+02 0.256E+02   -.237E-03 0.559E-05 0.511E-03
   -.937E+02 -.428E+01 0.107E+03   0.111E+03 -.518E+01 -.134E+03   -.175E+02 0.946E+01 0.267E+02   0.149E-04 0.401E-05 0.717E-05
   0.866E+02 -.254E+01 -.126E+03   -.103E+03 0.136E+02 0.152E+03   0.159E+02 -.110E+02 -.267E+02   0.202E-04 -.329E-04 -.252E-03
   0.152E+03 0.110E+02 -.744E+02   -.170E+03 -.129E+01 0.102E+03   0.180E+02 -.969E+01 -.278E+02   0.301E-03 0.456E-04 0.194E-03
   0.876E+02 0.176E+01 -.896E+02   -.104E+03 0.876E+01 0.117E+03   0.166E+02 -.105E+02 -.276E+02   -.119E-04 -.139E-04 -.126E-03
   0.578E+02 -.791E+02 0.710E+02   -.597E+02 0.993E+02 -.984E+02   0.188E+01 -.203E+02 0.274E+02   0.371E-04 0.218E-05 -.270E-03
   0.789E+02 -.105E+03 0.128E+03   -.785E+02 0.125E+03 -.154E+03   -.411E+00 -.200E+02 0.256E+02   0.113E-03 -.210E-03 0.510E-03
   0.506E+02 -.790E+02 0.107E+03   -.511E+02 0.989E+02 -.134E+03   0.541E+00 -.199E+02 0.267E+02   -.100E-04 0.493E-05 0.103E-04
   -.411E+02 0.763E+02 -.126E+03   0.395E+02 -.956E+02 0.152E+03   0.160E+01 0.193E+02 -.267E+02   0.198E-04 0.348E-04 -.258E-03
   -.856E+02 0.126E+03 -.744E+02   0.862E+02 -.147E+03 0.102E+03   -.613E+00 0.204E+02 -.278E+02   -.187E-03 0.242E-03 0.185E-03
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 -----------------------------------------------------------------------------------------------
   -.260E-04 -.342E-03 -.123E+03   0.205E-12 -.217E-12 -.128E-12   -.265E-04 0.398E-03 0.123E+03   0.727E-05 -.271E-04 0.617E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82976      0.67700      0.42537        -0.002493      0.001737     -0.002601
      2.64067      0.64763      7.34995         0.004200      0.000283     -0.004800
      2.84529      0.69149     14.24269         0.001166     -0.000177     -0.000319
      1.80295      7.52026      6.40218        -0.004808     -0.003235     -0.000529
      1.87161      7.57687     13.28072        -0.009851     -0.001329     -0.002740
      1.87128      7.54563     20.20355         0.002241     -0.000085     -0.001321
      7.55100      2.11214      0.42537        -0.000249     -0.003029     -0.002611
      7.67097      1.96308      7.34995        -0.002382      0.003535     -0.004812
      7.53068      2.11834     14.24269        -0.000429      0.001098     -0.000326
     -2.63814      6.07368      6.40218         0.005212     -0.002536     -0.000512
     -2.72150      6.10484     13.28072         0.006073     -0.007862     -0.002763
     -2.69428      6.12017     20.20355        -0.001050      0.001991     -0.001299
      3.94749      5.48327      0.42537         0.002745      0.001296     -0.002611
      4.01660      5.66170      7.34995        -0.001852     -0.003757     -0.004823
      3.95228      5.46258     14.24269        -0.000722     -0.000921     -0.000332
      0.83518      2.95088      6.40218        -0.000403      0.005781     -0.000520
      0.84988      2.86311     13.28072         0.003773      0.009196     -0.002750
      0.82300      2.87901     20.20355        -0.001200     -0.001901     -0.001300
      1.95115      7.62007      3.89998        -0.007276      0.001405      0.006634
      1.85902      7.55699     10.77571        -0.000721     -0.002464      0.001588
      1.93505      7.58925     17.70179         0.000186     -0.001081      0.000206
      2.91402      0.74031      2.92549        -0.000680      0.000089     -0.001941
      2.67205      0.67493      9.81301        -0.005933     -0.005416     -0.000812
      2.89445      0.72240     16.74468        -0.003021     -0.001133      0.000803
     -2.79868      6.15213      3.89998         0.002419     -0.007010      0.006647
     -2.69797      6.10387     10.77571         0.002500      0.000632      0.001580
     -2.76394      6.15360     17.70179         0.000837      0.000708      0.000206
      7.45401      2.15347      2.92549         0.000261     -0.000621     -0.001956
      7.63163      1.97659      9.81301         0.007654     -0.002422     -0.000823
      7.47932      2.14547     16.74468         0.002494     -0.002052      0.000791
      0.84752      2.77261      3.89998         0.004857      0.005592      0.006645
      0.83896      2.88396     10.77571        -0.001792      0.001850      0.001582
      0.82888      2.80198     17.70179        -0.001021      0.000378      0.000216
      3.96019      5.37864      2.92549         0.000395      0.000534     -0.001964
      4.02456      5.62088      9.81301        -0.001720      0.007848     -0.000807
      3.95446      5.40455     16.74468         0.000523      0.003173      0.000776
     -0.84405      4.02155      1.67863        -0.001249     -0.003989     -0.000888
     -0.80443      3.96239      8.58395         0.003188      0.011934     -0.001411
     -0.84478      4.02341     15.48910        -0.000720     -0.003272     -0.000064
      5.63197      4.22695      5.15929         0.000657     -0.000979     -0.003935
      5.63515      4.22075     12.00620         0.001652      0.001786      0.005340
      5.62248      4.24463     18.94985         0.002719      0.001941     -0.000011
      1.71534      5.53065      1.67863         0.004067      0.000920     -0.000890
      1.74677      5.59456      8.58395        -0.011948     -0.003198     -0.001407
      1.71409      5.52909     15.48910         0.003207      0.001006     -0.000062
      3.07552      2.76396      5.15929         0.000514      0.001052     -0.003935
      3.07930      2.76980     12.00620        -0.002368      0.000538      0.005354
      3.06496      2.74691     18.94984        -0.003034      0.001385     -0.000015
     -0.87129      6.99261      1.67863        -0.002835      0.003078     -0.000889
     -0.94234      6.98787      8.58395         0.008742     -0.008731     -0.001417
     -0.86931      6.99231     15.48910        -0.002472      0.002271     -0.000059
      5.62075      1.28150      5.15929        -0.001179     -0.000089     -0.003942
      5.61379      1.28185     12.00620         0.000705     -0.002318      0.005361
      5.64080      1.28088     18.94985         0.000321     -0.003325     -0.000019
      5.02679      1.02844      1.62119         0.001007     -0.000357     -0.003368
      4.84075      1.04816      8.55945         0.000088     -0.001153      0.004869
      5.02408      1.03025     15.45588         0.001633      0.000387      0.002691
     -0.27071      7.24456      5.05311        -0.006599     -0.006851     -0.009304
     -0.28477      7.24547     12.02846        -0.005241     -0.005916      0.004265
     -0.25080      7.24261     18.90851        -0.001616     -0.001907     -0.001113
      6.14811      3.83911      1.62118        -0.000184      0.001054     -0.003366
      6.22404      3.66812      8.55945         0.000988      0.000699      0.004858
      6.14790      3.83585     15.45588        -0.001159      0.001231      0.002690
     -1.36254      4.41569      5.05311         0.009200     -0.002333     -0.009288
     -1.35629      4.40306     12.02847         0.007742     -0.001571      0.004248
     -1.37081      4.43392     18.90850         0.002447     -0.000438     -0.001120
      3.15335      3.40486      1.62119        -0.000817     -0.000680     -0.003361
      3.26344      3.55611      8.55945        -0.001053      0.000550      0.004883
      3.15627      3.40631     15.45588        -0.000478     -0.001646      0.002689
      1.63324      4.88457      5.05311        -0.002572      0.009121     -0.009294
      1.64106      4.89630     12.02847        -0.002495      0.007483      0.004263
      1.62160      4.86830     18.90851        -0.000849      0.002339     -0.001113
     -4.77608      8.27241      1.91443         0.000001      0.000001      0.002652
     -4.77608      8.27241     15.70411        -0.000005     -0.000000     -0.004645
      9.55215      0.00000      5.30690         0.000000      0.000004      0.001673
      9.55215      0.00000     12.37072        -0.000009      0.000005     -0.004247
      9.55215      0.00000     19.17510         0.000002     -0.000002     -0.000199
      1.19435      2.07120      1.63207        -0.000070     -0.002226     -0.000740
      1.29347      2.36510      8.58086         0.002775      0.010121      0.001189
      1.19962      2.07559     15.49662         0.000528     -0.002541      0.000701
      3.58417      6.21490      5.05242        -0.000837     -0.002199     -0.002548
      3.58356      6.24762     12.07513        -0.001627      0.000100      0.005188
      3.58014      6.20171     18.93013        -0.001572      0.000640     -0.000010
      2.38520      8.27114      1.63207         0.001962      0.001056     -0.000755
      2.08111      8.21004      8.58086        -0.010155     -0.002655      0.001189
      7.15484      0.00111     15.49662         0.001937      0.001728      0.000705
     -2.39828      8.26894      5.05242         0.002329      0.000377     -0.002546
     -2.42630      8.25206     12.07513         0.000743     -0.001459      0.005180
     -2.38483      8.27205     18.93013         0.000241     -0.001686     -0.000020
     -3.57954      6.20248      1.63207        -0.001903      0.001183     -0.000745
     -3.37458      5.96968      8.58086         0.007380     -0.007461      0.001174
      5.97377      6.19572     15.49662        -0.002461      0.000808      0.000698
     -1.18590      2.06097      5.05242        -0.001495      0.001822     -0.002544
     -1.15726      2.04514     12.07513         0.000898      0.001363      0.005181
     -1.19531      2.07106     18.93013         0.001344      0.001043     -0.000016
     -0.00000      5.51494      6.78691         0.000003     -0.000002      0.004379
      0.00000      5.51494     13.80116         0.000003     -0.000002     -0.003115
     -0.00000      5.51494     20.65552        -0.000002      0.000004      0.001106
      4.77608      2.75747      6.79647        -0.000000      0.000001      0.000202
      4.77608      2.75747     13.76403         0.000004      0.000005     -0.001336
      4.77608      2.75747     20.63383         0.000001     -0.000002      0.002729
      4.77608      2.75747      3.35923        -0.000000      0.000000      0.004619
      4.77608      2.75747     10.34933         0.000003      0.000006      0.003454
      4.77608      2.75747     17.22430         0.000000     -0.000003     -0.003262
     -0.00000      5.51495      3.32923        -0.000003     -0.000001     -0.001419
     -0.00000      5.51494     10.34423        -0.000001      0.000003     -0.006558
     -0.00000      5.51494     17.20395        -0.000001     -0.000000      0.000379
      3.67154      0.25285      1.65737         0.003585     -0.010745      0.009821
      3.49764      0.23210      8.57684         0.005253      0.007384      0.001987
      3.66971      0.25224     15.48726         0.001359     -0.007634     -0.007562
      1.08165      8.02289      5.11698         0.013372      0.003850      0.001657
      1.06895      8.02246     12.03624         0.005973      0.001817     -0.003260
      1.10312      8.02189     18.94107         0.000011      0.003401     -0.001211
      7.49742      3.05322      1.65737         0.007507      0.008478      0.009844
      7.60234      2.91299      8.57684        -0.009053      0.000865      0.001993
      7.49886      3.05194     15.48726         0.005943      0.004975     -0.007553
     -2.71278      5.19770      5.11698        -0.010004      0.009648      0.001623
     -2.70605      5.18691     12.03624        -0.004570      0.004177     -0.003176
     -2.72265      5.21679     18.94107        -0.002935     -0.001700     -0.001231
      3.15928      4.96633      1.65737        -0.011065      0.002259      0.009850
      3.22826      5.12732      8.57684         0.003782     -0.008338      0.001982
      3.15966      4.96823     15.48726        -0.007298      0.002692     -0.007532
      1.63112      3.32422      5.11698        -0.003362     -0.013506      0.001632
      1.63711      3.33544     12.03624        -0.001392     -0.006072     -0.003236
      1.61953      3.30613     18.94107         0.002936     -0.001698     -0.001235
      9.55215      0.00000      6.28216        -0.000000     -0.000001      0.015011
      9.55215      0.00000     13.35037         0.000003      0.000000      0.004578
      9.55215      0.00000     20.15346        -0.000000     -0.000000     -0.001577
     -4.77607      8.27241      2.89246        -0.000001     -0.000001     -0.007886
      0.00000      0.00000     16.68298         0.000001     -0.000000      0.004151
 -----------------------------------------------------------------------------------
    total drift:                               -0.000045      0.000029      0.005944


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85166103 eV

  energy  without entropy=     -926.85166103  energy(sigma->0) =     -926.85166103
 


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60886.61 KBytes
  max/ min on nodes  :       5699.69       4747.38

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   34.84: real time   35.06


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.46: real time    1.47
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.58

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.3873817E-04  (-0.7777431E-03)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1723240 magnetization 

 Broyden mixing:
  rms(total) = 0.50659E-02    rms(broyden)= 0.50622E-02
  rms(prec ) = 0.51035E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.64953679
  -Hartree energ DENC   =    -17778.17295860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21154925
  PAW double counting   =    101199.66907147  -101193.83649039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.99758805
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85169955 eV

  energy without entropy =     -926.85169955  energy(sigma->0) =     -926.85169955


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) :-0.2691355E-04  (-0.3295024E-04)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1718923 magnetization 

 Broyden mixing:
  rms(total) = 0.15210E-02    rms(broyden)= 0.15187E-02
  rms(prec ) = 0.15994E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1390
  1.1390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.64953679
  -Hartree energ DENC   =    -17778.18132838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21149076
  PAW double counting   =    101199.05084614  -101193.20533539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.00211635
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85172646 eV

  energy without entropy =     -926.85172646  energy(sigma->0) =     -926.85172646


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.24

 eigenvalue-minimisations  :  4698
 total energy-change (2. order) : 0.5739566E-05  (-0.1424192E-05)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1716909 magnetization 

 Broyden mixing:
  rms(total) = 0.78396E-03    rms(broyden)= 0.78338E-03
  rms(prec ) = 0.82950E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5257
  0.9940  2.0573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.64953679
  -Hartree energ DENC   =    -17778.19446552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21182153
  PAW double counting   =    101198.82527229  -101192.96753365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.00153214
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85172072 eV

  energy without entropy =     -926.85172072  energy(sigma->0) =     -926.85172072


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.68: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    1.04

 eigenvalue-minimisations  :  3807
 total energy-change (2. order) : 0.8048810E-06  (-0.6803508E-06)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1716909 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.64953679
  -Hartree energ DENC   =    -17778.20989499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21221230
  PAW double counting   =    101198.50796489  -101192.63630258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.00041630
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85171992 eV

  energy without entropy =     -926.85171992  energy(sigma->0) =     -926.85171992


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.3413       2 -71.9375       3 -71.3738       4 -71.6649       5 -71.5127
       6 -71.2539       7 -71.3413       8 -71.9375       9 -71.3738      10 -71.6649
      11 -71.5127      12 -71.2539      13 -71.3413      14 -71.9375      15 -71.3738
      16 -71.6649      17 -71.5126      18 -71.2539      19 -71.5749      20 -71.6649
      21 -71.2772      22 -71.3876      23 -71.9108      24 -71.2949      25 -71.5749
      26 -71.6649      27 -71.2772      28 -71.3876      29 -71.9108      30 -71.2949
      31 -71.5749      32 -71.6649      33 -71.2772      34 -71.3876      35 -71.9108
      36 -71.2949      37 -71.5980      38 -72.1760      39 -71.5745      40 -71.8464
      41 -71.8212      42 -71.4943      43 -71.5980      44 -72.1760      45 -71.5745
      46 -71.8464      47 -71.8212      48 -71.4943      49 -71.5980      50 -72.1760
      51 -71.5745      52 -71.8464      53 -71.8212      54 -71.4943      55 -71.5643
      56 -72.2877      57 -71.5425      58 -71.8088      59 -71.7736      60 -71.4718
      61 -71.5643      62 -72.2877      63 -71.5425      64 -71.8088      65 -71.7736
      66 -71.4718      67 -71.5643      68 -72.2877      69 -71.5425      70 -71.8088
      71 -71.7736      72 -71.4718      73 -71.0473      74 -71.0194      75 -71.4143
      76 -71.1693      77 -70.9488      78 -44.4589      79 -45.3059      80 -44.4254
      81 -44.6771      82 -44.6038      83 -44.3531      84 -44.4589      85 -45.3059
      86 -44.4254      87 -44.6771      88 -44.6038      89 -44.3531      90 -44.4589
      91 -45.3059      92 -44.4254      93 -44.6771      94 -44.6038      95 -44.3531
      96 -45.2012      97 -44.8256      98 -44.7204      99 -45.1443     100 -44.7700
     101 -44.6100     102 -44.8892     103 -45.2069     104 -44.6932     105 -44.7578
     106 -45.1266     107 -44.6217     108 -86.4086     109 -87.0095     110 -86.3824
     111 -86.6535     112 -86.6201     113 -86.3099     114 -86.4086     115 -87.0095
     116 -86.3824     117 -86.6535     118 -86.6201     119 -86.3099     120 -86.4086
     121 -87.0095     122 -86.3824     123 -86.6535     124 -86.6201     125 -86.3099
     126 -36.2588     127 -35.8147     128 -35.6768     129 -35.7819     130 -35.7276
 
 
 
 E-fermi :   2.2459     XC(G=0):  -9.9336     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4382      2.00000
      2     -36.4375      2.00000
      3     -36.4375      2.00000
      4     -36.3268      2.00000
      5     -36.3086      2.00000
      6     -36.2697      2.00000
      7     -36.2409      2.00000
      8     -35.9968      2.00000
      9     -35.9399      2.00000
     10     -35.8882      2.00000
     11     -35.8836      2.00000
     12     -35.8291      2.00000
     13     -35.8057      2.00000
     14     -35.8044      2.00000
     15     -35.8027      2.00000
     16     -35.8027      2.00000
     17     -35.7399      2.00000
     18     -35.7333      2.00000
     19     -35.7299      2.00000
     20     -35.7298      2.00000
     21     -35.7298      2.00000
     22     -35.5842      2.00000
     23     -35.5815      2.00000
     24     -35.5815      2.00000
     25     -35.5518      2.00000
     26     -35.5491      2.00000
     27     -35.5491      2.00000
     28     -35.4792      2.00000
     29     -35.4764      2.00000
     30     -35.4764      2.00000
     31     -18.6712      2.00000
     32     -18.6712      2.00000
     33     -18.6561      2.00000
     34     -18.4128      2.00000
     35     -18.3621      2.00000
     36     -18.3621      2.00000
     37     -18.3612      2.00000
     38     -18.2924      2.00000
     39     -18.2924      2.00000
     40     -18.1389      2.00000
     41     -18.1128      2.00000
     42     -18.0838      2.00000
     43     -18.0838      2.00000
     44     -18.0538      2.00000
     45     -18.0538      2.00000
     46     -18.0076      2.00000
     47     -17.9260      2.00000
     48     -17.9260      2.00000
     49     -17.7984      2.00000
     50     -17.7407      2.00000
     51     -17.7323      2.00000
     52     -17.7323      2.00000
     53     -17.5992      2.00000
     54     -17.5742      2.00000
     55     -17.5384      2.00000
     56     -17.5317      2.00000
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    298      -0.6277      2.00000
    299      -0.6028      2.00000
    300      -0.5905      2.00000
    301      -0.5828      2.00000
    302      -0.5459      2.00000
    303      -0.5376      2.00000
    304      -0.5223      2.00000
    305      -0.5002      2.00000
    306      -0.4799      2.00000
    307      -0.4387      2.00000
    308      -0.4302      2.00000
    309      -0.4235      2.00000
    310      -0.4161      2.00000
    311      -0.3907      2.00000
    312      -0.3778      2.00000
    313      -0.3659      2.00000
    314      -0.3536      2.00000
    315      -0.3436      2.00000
    316      -0.3301      2.00000
    317      -0.3150      2.00000
    318      -0.2999      2.00000
    319      -0.2892      2.00000
    320      -0.2774      2.00000
    321      -0.2633      2.00000
    322      -0.2502      2.00000
    323      -0.2377      2.00000
    324      -0.2234      2.00000
    325      -0.2046      2.00000
    326      -0.1926      2.00000
    327      -0.1769      2.00000
    328      -0.1679      2.00000
    329      -0.1653      2.00000
    330      -0.1285      2.00000
    331      -0.0994      2.00000
    332      -0.0606      2.00000
    333      -0.0420      2.00000
    334      -0.0377      2.00000
    335      -0.0313      2.00000
    336      -0.0115      2.00000
    337       0.0156      2.00000
    338       0.0256      2.00000
    339       0.0382      2.00000
    340       0.0722      2.00000
    341       0.1018      2.00000
    342       0.1231      2.00000
    343       0.1545      2.00000
    344       0.1653      2.00000
    345       0.1842      2.00000
    346       0.1954      2.00000
    347       0.2149      2.00000
    348       0.2294      2.00000
    349       0.2694      2.00000
    350       0.2943      2.00000
    351       0.3019      2.00000
    352       0.3398      2.00000
    353       0.3657      2.00000
    354       0.3820      2.00000
    355       0.4098      2.00000
    356       0.4347      2.00000
    357       0.4495      2.00000
    358       0.4829      2.00000
    359       0.5070      2.00000
    360       0.5154      2.00000
    361       0.6054      2.00000
    362       0.6122      2.00000
    363       0.6394      2.00000
    364       0.6614      2.00000
    365       0.6771      2.00000
    366       0.7311      2.00000
    367       0.7741      2.00000
    368       0.8355      2.00000
    369       0.8555      2.00000
    370       0.8746      2.00000
    371       0.8886      2.00000
    372       0.9429      2.00000
    373       0.9524      2.00000
    374       0.9640      2.00000
    375       1.0055      2.00000
    376       1.0419      2.00000
    377       1.0601      2.00000
    378       1.0651      2.00000
    379       1.0805      2.00000
    380       1.1219      2.00000
    381       1.1361      2.00000
    382       1.1506      2.00000
    383       1.1860      2.00000
    384       1.1917      2.00000
    385       1.2071      2.00000
    386       1.2192      2.00000
    387       1.2263      2.00000
    388       1.2353      2.00000
    389       1.2471      2.00000
    390       1.2779      2.00000
    391       1.2840      2.00000
    392       1.2995      2.00000
    393       1.3238      2.00000
    394       1.3434      2.00000
    395       1.3514      2.00000
    396       1.3561      2.00000
    397       1.3717      2.00000
    398       1.3887      2.00000
    399       1.3986      2.00000
    400       1.4189      2.00000
    401       1.4288      2.00000
    402       1.4362      2.00000
    403       1.4581      2.00000
    404       1.4665      2.00000
    405       1.4734      2.00000
    406       1.4904      2.00000
    407       1.5158      2.00000
    408       1.5318      2.00000
    409       1.5531      2.00000
    410       1.5682      2.00000
    411       1.5767      2.00000
    412       1.5831      2.00000
    413       1.6008      2.00000
    414       1.6225      2.00000
    415       1.6495      2.00000
    416       1.6692      2.00000
    417       1.6805      2.00000
    418       1.6997      2.00000
    419       1.7200      2.00000
    420       1.7400      2.00000
    421       1.7572      2.00000
    422       1.7770      2.00000
    423       1.7941      2.00000
    424       1.8377      2.00000
    425       1.8902      2.00000
    426       1.9215      2.00000
    427       1.9511      2.00000
    428       2.0018      2.00000
    429       6.2887      0.00000
    430       7.7131      0.00000
    431       7.8622      0.00000
    432       7.9045      0.00000
    433       7.9165      0.00000
    434       8.0544      0.00000
    435       8.1595      0.00000
    436       8.2418      0.00000
    437       8.2776      0.00000
    438       8.3258      0.00000
    439       8.3895      0.00000
    440       8.4097      0.00000
    441       8.4953      0.00000
    442       8.5096      0.00000
    443       8.5235      0.00000
    444       8.5707      0.00000
    445       8.6138      0.00000
    446       8.6207      0.00000
    447       8.6449      0.00000
    448       8.6556      0.00000
    449       8.6810      0.00000
    450       8.6954      0.00000
    451       8.7358      0.00000
    452       8.7918      0.00000
    453       8.7983      0.00000
    454       8.8197      0.00000
    455       8.8431      0.00000
    456       8.8608      0.00000
    457       8.8771      0.00000
    458       8.8987      0.00000
    459       8.9110      0.00000
    460       8.9331      0.00000
    461       8.9439      0.00000
    462       8.9559      0.00000
    463       8.9900      0.00000
    464       9.0132      0.00000
    465       9.0283      0.00000
    466       9.0457      0.00000
    467       9.0685      0.00000
    468       9.0983      0.00000
    469       9.1132      0.00000
    470       9.1217      0.00000
    471       9.1377      0.00000
    472       9.1540      0.00000
    473       9.1727      0.00000
    474       9.1841      0.00000
    475       9.2054      0.00000
    476       9.2283      0.00000
    477       9.2338      0.00000
    478       9.2425      0.00000
    479       9.2653      0.00000
    480       9.2953      0.00000
    481       9.2993      0.00000
    482       9.3105      0.00000
    483       9.3210      0.00000
    484       9.3337      0.00000
    485       9.3609      0.00000
    486       9.3689      0.00000
    487       9.3814      0.00000
    488       9.3997      0.00000
    489       9.4216      0.00000
    490       9.4403      0.00000
    491       9.4498      0.00000
    492       9.4688      0.00000
    493       9.4865      0.00000
    494       9.5046      0.00000
    495       9.5137      0.00000
    496       9.5265      0.00000
    497       9.5346      0.00000
    498       9.5531      0.00000
    499       9.5714      0.00000
    500       9.5777      0.00000
    501       9.5934      0.00000
    502       9.6098      0.00000
    503       9.6160      0.00000
    504       9.6499      0.00000
    505       9.6632      0.00000
    506       9.6724      0.00000
    507       9.6871      0.00000
    508       9.7032      0.00000
    509       9.7402      0.00000
    510       9.7711      0.00000
    511       9.7887      0.00000
    512       9.8406      0.00000
    513       9.8912      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
 12.350 -15.040   0.023  -0.067  -0.044  -0.028   0.084   0.055
-15.040  18.337  -0.029   0.085   0.055   0.036  -0.107  -0.070
  0.023  -0.029  -8.532   0.026   0.020  10.260  -0.034  -0.027
 -0.067   0.085   0.026  -8.610  -0.053  -0.034  10.364   0.071
 -0.044   0.055   0.020  -0.053  -8.564  -0.027   0.071  10.303
 -0.028   0.036  10.260  -0.034  -0.027 -12.186   0.046   0.036
  0.084  -0.107  -0.034  10.364   0.071   0.046 -12.326  -0.096
  0.055  -0.070  -0.027   0.071  10.303   0.036  -0.096 -12.244
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.084   0.252   0.167  -0.037   0.111   0.073
  0.522   0.138  -0.080   0.236   0.155  -0.020   0.061   0.040
 -0.084  -0.080   2.211  -0.036  -0.044   0.262  -0.036  -0.031
  0.252   0.236  -0.036   2.379   0.113  -0.035   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.081   0.307
 -0.037  -0.020   0.262  -0.035  -0.031   0.035  -0.011  -0.009
  0.111   0.061  -0.036   0.378   0.081  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3119.97980  3119.97980  3119.97980
  Ewald  -16633.92473-16633.93356-15278.24887    -0.00104     0.00170     0.00059
  Hartree  5686.03468  5686.02825  6406.16112    -0.00083     0.00044     0.00036
  E(xc)   -4017.14604 -4017.14620 -4012.25628    -0.00012     0.00000     0.00000
  Local   -2182.35352 -2182.34084 -4197.84513    -0.00075    -0.00204    -0.00099
  n-local -2152.70194 -2152.70126 -2169.22314     0.00131     0.00020    -0.00009
  augment  1156.32767  1156.32976  1158.77019     0.00091    -0.00001     0.00002
  Kinetic 14973.66122 14973.65996 14923.40947    -0.00055    -0.00020     0.00011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.12285   -50.12410   -49.25284    -0.00107     0.00010    -0.00000
  in kB     -49.01379   -49.01500   -48.16302    -0.00104     0.00010    -0.00000
  external pressure =      -48.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.939E+02 0.582E+01 0.896E+02   -.112E+03 0.339E+01 -.117E+03   0.178E+02 -.921E+01 0.271E+02   0.234E-03 -.344E-04 0.126E-02
   0.147E+03 0.105E+02 0.644E+02   -.166E+03 -.163E+01 -.917E+02   0.186E+02 -.890E+01 0.274E+02   -.336E-03 0.801E-03 -.659E-04
   0.923E+02 0.120E+01 0.129E+03   -.109E+03 0.851E+01 -.155E+03   0.171E+02 -.971E+01 0.264E+02   -.188E-03 0.576E-04 -.109E-02
   -.116E+03 -.908E+01 -.129E+03   0.132E+03 -.233E+01 0.155E+03   -.160E+02 0.114E+02 -.262E+02   0.743E-03 0.637E-03 0.113E-03
   -.922E+02 -.744E+01 -.686E+02   0.109E+03 -.241E+01 0.966E+02   -.173E+02 0.985E+01 -.280E+02   -.225E-04 0.399E-03 -.909E-03
   -.876E+02 -.218E+00 -.107E+03   0.104E+03 -.105E+02 0.135E+03   -.163E+02 0.107E+02 -.272E+02   -.341E-03 -.747E-04 0.818E-03
   -.520E+02 0.784E+02 0.896E+02   0.529E+02 -.984E+02 -.117E+03   -.926E+00 0.200E+02 0.271E+02   -.913E-04 0.223E-03 0.127E-02
   -.826E+02 0.122E+03 0.644E+02   0.842E+02 -.143E+03 -.917E+02   -.160E+01 0.206E+02 0.274E+02   -.522E-03 -.687E-03 -.635E-04
   -.472E+02 0.793E+02 0.129E+03   0.474E+02 -.990E+02 -.155E+03   -.162E+00 0.197E+02 0.264E+02   0.457E-04 -.192E-03 -.109E-02
   0.656E+02 -.955E+02 -.129E+03   -.638E+02 0.115E+03 0.155E+03   -.186E+01 -.196E+02 -.262E+02   -.922E-03 0.323E-03 0.110E-03
   0.525E+02 -.761E+02 -.686E+02   -.526E+02 0.960E+02 0.966E+02   0.124E+00 -.199E+02 -.280E+02   -.338E-03 -.225E-03 -.907E-03
   0.440E+02 -.757E+02 -.107E+03   -.428E+02 0.952E+02 0.135E+03   -.113E+01 -.195E+02 -.272E+02   0.238E-03 -.259E-03 0.817E-03
   -.419E+02 -.842E+02 0.896E+02   0.588E+02 0.950E+02 -.117E+03   -.169E+02 -.108E+02 0.271E+02   -.148E-03 -.186E-03 0.127E-02
   -.644E+02 -.133E+03 0.644E+02   0.814E+02 0.144E+03 -.917E+02   -.170E+02 -.117E+02 0.274E+02   0.856E-03 -.111E-03 -.654E-04
   -.451E+02 -.805E+02 0.129E+03   0.621E+02 0.905E+02 -.155E+03   -.170E+02 -.999E+01 0.264E+02   0.142E-03 0.136E-03 -.109E-02
   0.499E+02 0.105E+03 -.129E+03   -.678E+02 -.113E+03 0.155E+03   0.179E+02 0.818E+01 -.262E+02   0.180E-03 -.962E-03 0.117E-03
   0.396E+02 0.835E+02 -.686E+02   -.568E+02 -.936E+02 0.966E+02   0.172E+02 0.101E+02 -.280E+02   0.360E-03 -.177E-03 -.912E-03
   0.436E+02 0.759E+02 -.107E+03   -.610E+02 -.847E+02 0.135E+03   0.174E+02 0.876E+01 -.272E+02   0.104E-03 0.336E-03 0.819E-03
   -.974E+02 -.105E+02 0.711E+02   0.116E+03 0.201E+01 -.985E+02   -.185E+02 0.852E+01 0.274E+02   -.291E-04 0.298E-03 0.485E-03
   -.131E+03 -.156E+02 0.128E+03   0.148E+03 0.525E+01 -.154E+03   -.171E+02 0.104E+02 0.256E+02   0.595E-03 0.637E-03 0.914E-04
   -.937E+02 -.428E+01 0.107E+03   0.111E+03 -.518E+01 -.134E+03   -.175E+02 0.946E+01 0.267E+02   -.226E-03 -.130E-04 -.726E-03
   0.867E+02 -.256E+01 -.126E+03   -.103E+03 0.136E+02 0.152E+03   0.159E+02 -.110E+02 -.267E+02   -.224E-03 0.250E-04 0.747E-03
   0.152E+03 0.110E+02 -.744E+02   -.170E+03 -.131E+01 0.102E+03   0.180E+02 -.968E+01 -.278E+02   -.222E-03 0.906E-03 0.554E-03
   0.876E+02 0.176E+01 -.896E+02   -.104E+03 0.876E+01 0.117E+03   0.165E+02 -.105E+02 -.276E+02   0.157E-03 -.179E-04 -.123E-02
   0.578E+02 -.791E+02 0.711E+02   -.597E+02 0.994E+02 -.985E+02   0.187E+01 -.203E+02 0.274E+02   -.246E-03 -.177E-03 0.483E-03
   0.789E+02 -.105E+03 0.128E+03   -.785E+02 0.125E+03 -.154E+03   -.417E+00 -.200E+02 0.256E+02   -.850E-03 0.194E-03 0.925E-04
   0.506E+02 -.790E+02 0.107E+03   -.511E+02 0.989E+02 -.134E+03   0.539E+00 -.199E+02 0.267E+02   0.125E-03 -.190E-03 -.725E-03
   -.411E+02 0.763E+02 -.126E+03   0.395E+02 -.956E+02 0.152E+03   0.161E+01 0.193E+02 -.267E+02   0.906E-04 -.207E-03 0.746E-03
   -.856E+02 0.126E+03 -.744E+02   0.863E+02 -.147E+03 0.102E+03   -.626E+00 0.205E+02 -.278E+02   -.671E-03 -.643E-03 0.553E-03
   -.453E+02 0.749E+02 -.896E+02   0.445E+02 -.945E+02 0.117E+03   0.836E+00 0.196E+02 -.276E+02   -.602E-04 0.142E-03 -.123E-02
   0.396E+02 0.896E+02 0.711E+02   -.562E+02 -.101E+03 -.985E+02   0.166E+02 0.118E+02 0.274E+02   0.275E-03 -.120E-03 0.483E-03
   0.518E+02 0.121E+03 0.128E+03   -.694E+02 -.131E+03 -.154E+03   0.176E+02 0.966E+01 0.256E+02   0.256E-03 -.832E-03 0.950E-04
   0.432E+02 0.833E+02 0.107E+03   -.601E+02 -.937E+02 -.134E+03   0.169E+02 0.104E+02 0.267E+02   0.100E-03 0.205E-03 -.726E-03
   -.455E+02 -.738E+02 -.126E+03   0.631E+02 0.820E+02 0.152E+03   -.175E+02 -.826E+01 -.267E+02   0.134E-03 0.183E-03 0.745E-03
   -.666E+02 -.137E+03 -.744E+02   0.840E+02 0.148E+03 0.102E+03   -.174E+02 -.108E+02 -.278E+02   0.891E-03 -.261E-03 0.556E-03
   -.423E+02 -.767E+02 -.896E+02   0.596E+02 0.858E+02 0.117E+03   -.174E+02 -.907E+01 -.276E+02   -.967E-04 -.126E-03 -.124E-02
   -.638E+02 -.237E+02 -.174E+02   0.896E+02 0.427E+02 0.173E+02   -.258E+02 -.191E+02 0.321E-01   0.134E-03 0.135E-03 0.745E-03
   -.543E+02 -.177E+02 -.211E+01   0.782E+02 0.395E+02 0.215E+01   -.239E+02 -.218E+02 -.416E-01   0.219E-03 0.117E-03 0.254E-03
   -.631E+02 -.230E+02 0.180E+02   0.888E+02 0.421E+02 -.178E+02   -.257E+02 -.191E+02 -.266E+00   -.212E-04 -.827E-04 -.913E-03
   0.666E+02 0.218E+02 -.348E+02   -.924E+02 -.409E+02 0.349E+02   0.258E+02 0.191E+02 -.924E-01   -.529E-03 -.151E-03 0.174E-03
   0.677E+02 0.182E+02 0.357E+02   -.937E+02 -.371E+02 -.357E+02   0.259E+02 0.189E+02 -.255E-02   -.384E-03 -.120E-03 -.314E-03
   0.633E+02 0.240E+02 0.499E+00   -.891E+02 -.432E+02 -.450E+00   0.258E+02 0.192E+02 -.492E-01   0.176E-03 0.896E-04 -.340E-05
   0.524E+02 -.434E+02 -.174E+02   -.818E+02 0.562E+02 0.173E+02   0.294E+02 -.128E+02 0.322E-01   -.182E-03 0.483E-04 0.746E-03
   0.425E+02 -.382E+02 -.211E+01   -.733E+02 0.480E+02 0.215E+01   0.308E+02 -.979E+01 -.416E-01   -.213E-03 0.128E-03 0.255E-03
   0.515E+02 -.432E+02 0.180E+02   -.809E+02 0.559E+02 -.178E+02   0.294E+02 -.127E+02 -.266E+00   0.842E-04 0.241E-04 -.917E-03
   -.522E+02 0.468E+02 -.348E+02   0.817E+02 -.595E+02 0.349E+02   -.295E+02 0.128E+02 -.924E-01   0.393E-03 -.383E-03 0.175E-03
   -.496E+02 0.496E+02 0.357E+02   0.790E+02 -.626E+02 -.357E+02   -.294E+02 0.130E+02 -.260E-02   0.294E-03 -.266E-03 -.315E-03
   -.524E+02 0.428E+02 0.499E+00   0.819E+02 -.555E+02 -.450E+00   -.295E+02 0.127E+02 -.491E-01   -.164E-03 0.107E-03 -.383E-05
   0.114E+02 0.671E+02 -.174E+02   -.780E+01 -.990E+02 0.173E+02   -.362E+01 0.318E+02 0.322E-01   0.510E-04 -.187E-03 0.743E-03
   0.118E+02 0.559E+02 -.211E+01   -.488E+01 -.875E+02 0.215E+01   -.692E+01 0.316E+02 -.416E-01   -.357E-05 -.249E-03 0.253E-03
   0.116E+02 0.662E+02 0.180E+02   -.794E+01 -.980E+02 -.178E+02   -.369E+01 0.318E+02 -.266E+00   -.609E-04 0.591E-04 -.914E-03
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 -----------------------------------------------------------------------------------------------
   0.110E-03 -.544E-03 -.123E+03   -.400E-12 0.166E-12 -.256E-12   -.117E-03 0.693E-03 0.123E+03   0.536E-05 -.229E-04 -.449E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82971      0.67703      0.42532         0.002393     -0.001459      0.005486
      2.64075      0.64763      7.34985         0.006583      0.000653     -0.001802
      2.84531      0.69149     14.24268         0.000207     -0.000098     -0.002788
      1.80286      7.52020      6.40217        -0.002213     -0.002882      0.003288
      1.87142      7.57684     13.28067        -0.005582     -0.002085      0.001215
      1.87132      7.54563     20.20353         0.001316      0.000239     -0.001641
      7.55099      2.11208      0.42532         0.000073      0.002806      0.005494
      7.67092      1.96314      7.34985        -0.003859      0.005374     -0.001798
      7.53067      2.11836     14.24269        -0.000022      0.000222     -0.002793
     -2.63804      6.07363      6.40217         0.003609     -0.000484      0.003281
     -2.72138      6.10469     13.28067         0.004597     -0.003789      0.001213
     -2.69430      6.12021     20.20353        -0.000828      0.000986     -0.001675
      3.94754      5.48330      0.42532        -0.002464     -0.001339      0.005489
      4.01656      5.66163      7.34985        -0.002737     -0.006026     -0.001795
      3.95227      5.46256     14.24268        -0.000185     -0.000132     -0.002786
      0.83517      2.95099      6.40217        -0.001391      0.003362      0.003289
      0.84995      2.86329     13.28067         0.000985      0.005877      0.001219
      0.82297      2.87897     20.20353        -0.000441     -0.001213     -0.001674
      1.95101      7.62010      3.90011         0.000176     -0.000028     -0.001000
      1.85900      7.55694     10.77575         0.000750     -0.002095     -0.001247
      1.93505      7.58923     17.70179         0.000047     -0.000831     -0.000401
      2.91401      0.74032      2.92545        -0.001438     -0.000203      0.001303
      2.67193      0.67483      9.81300        -0.004581     -0.004667     -0.001495
      2.89439      0.72238     16.74469        -0.000029     -0.003132     -0.004933
     -2.79863      6.15199      3.90011        -0.000045      0.000119     -0.001018
     -2.69792      6.10388     10.77574         0.001449      0.001673     -0.001208
     -2.76393      6.15361     17.70180         0.000691      0.000454     -0.000402
      7.45402      2.15345      2.92545         0.000892     -0.001150      0.001318
      7.63178      1.97654      9.81300         0.006328     -0.001632     -0.001492
      7.47937      2.14543     16.74469         0.002726      0.001533     -0.004927
      0.84762      2.77272      3.90011        -0.000088     -0.000107     -0.001017
      0.83893      2.88399     10.77574        -0.002190      0.000400     -0.001238
      0.82886      2.80198     17.70179        -0.000745      0.000369     -0.000409
      3.96020      5.37865      2.92545         0.000547      0.001351      0.001322
      4.02453      5.62103      9.81300        -0.001758      0.006293     -0.001506
      3.95447      5.40461     16.74469        -0.002687      0.001597     -0.004920
     -0.84408      4.02147      1.67861         0.005863      0.002170      0.000443
     -0.80437      3.96262      8.58392        -0.005222      0.004235     -0.001092
     -0.84480      4.02335     15.48910         0.004132      0.001119     -0.001032
      5.63198      4.22694      5.15921        -0.001184     -0.001142     -0.002503
      5.63518      4.22079     12.00631        -0.000761      0.000153      0.003602
      5.62253      4.24467     18.94985        -0.000343     -0.000852     -0.000215
      1.71542      5.53067      1.67861        -0.004800      0.003984      0.000443
      1.74654      5.59449      8.58392        -0.001055     -0.006643     -0.001091
      1.71415      5.52911     15.48910        -0.003046      0.003023     -0.001031
      3.07553      2.76398      5.15921         0.001581     -0.000463     -0.002503
      3.07926      2.76981     12.00631         0.000224     -0.000730      0.003605
      3.06490      2.74693     18.94984         0.000907      0.000130     -0.000213
     -0.87134      6.99267      1.67861        -0.001052     -0.006166      0.000440
     -0.94217      6.98771      8.58392         0.006285      0.002395     -0.001100
     -0.86936      6.99236     15.48910        -0.001096     -0.004146     -0.001032
      5.62072      1.28150      5.15921        -0.000400      0.001597     -0.002501
      5.61381      1.28181     12.00631         0.000514      0.000549      0.003609
      5.64080      1.28081     18.94985        -0.000564      0.000726     -0.000216
      5.02681      1.02843      1.62113        -0.000295     -0.002368     -0.001421
      4.84075      1.04814      8.55955         0.003306      0.002257      0.005134
      5.02411      1.03025     15.45593        -0.000344     -0.001323      0.001477
     -0.27084      7.24443      5.05293         0.004588      0.000418     -0.007400
     -0.28487      7.24535     12.02855         0.001286     -0.001262      0.002756
     -0.25083      7.24258     18.90849         0.000470     -0.000798     -0.000886
      6.14810      3.83913      1.62112         0.002199      0.000931     -0.001421
      6.22406      3.66814      8.55955        -0.003613      0.001732      0.005139
      6.14788      3.83587     15.45593         0.001327      0.000356      0.001479
     -1.36236      4.41565      5.05293        -0.002647      0.003760     -0.007404
     -1.35614      4.40303     12.02855         0.000467      0.001733      0.002757
     -1.37077      4.43391     18.90848         0.000457      0.000802     -0.000888
      3.15333      3.40485      1.62112        -0.001903      0.001438     -0.001419
      3.26342      3.55612      8.55955         0.000290     -0.004026      0.005146
      3.15626      3.40628     15.45593        -0.000971      0.000980      0.001480
      1.63319      4.88475      5.05293        -0.001932     -0.004181     -0.007406
      1.64101      4.89644     12.02855        -0.001728     -0.000482      0.002754
      1.62158      4.86834     18.90848        -0.000926     -0.000007     -0.000886
     -4.77608      8.27241      1.91448         0.000000     -0.000001     -0.006102
     -4.77608      8.27241     15.70402         0.000002     -0.000003      0.002469
      9.55215      0.00000      5.30693         0.000003     -0.000003      0.013552
      9.55215      0.00000     12.37064        -0.000000     -0.000002      0.003655
      9.55215      0.00000     19.17510        -0.000001     -0.000002     -0.001616
      1.19435      2.07116      1.63205         0.000737     -0.002787     -0.002246
      1.29352      2.36529      8.58088         0.000338      0.008678      0.000939
      1.19963      2.07554     15.49664         0.000910     -0.002447      0.001632
      3.58415      6.21486      5.05237        -0.001514     -0.002984     -0.002090
      3.58353      6.24762     12.07523        -0.002104     -0.000352      0.004589
      3.58011      6.20172     18.93013        -0.001334      0.000528      0.000346
      2.38523      8.27116      1.63205         0.002043      0.002034     -0.002247
      2.08092      8.20999      8.58088        -0.007686     -0.004045      0.000929
      7.15488      0.00115     15.49664         0.001660      0.002014      0.001627
     -2.39823      8.26895      5.05237         0.003342      0.000176     -0.002094
     -2.42629      8.25203     12.07523         0.001360     -0.001651      0.004584
     -2.38483      8.27202     18.93013         0.000212     -0.001420      0.000346
     -3.57958      6.20250      1.63205        -0.002782      0.000752     -0.002249
     -3.37443      5.96954      8.58088         0.007346     -0.004634      0.000933
      5.97372      6.19573     15.49664        -0.002571      0.000432      0.001627
     -1.18593      2.06101      5.05237        -0.001832      0.002796     -0.002091
     -1.15724      2.04517     12.07523         0.000751      0.001997      0.004591
     -1.19529      2.07108     18.93013         0.001124      0.000893      0.000348
     -0.00000      5.51494      6.78699        -0.000002      0.000000      0.001800
      0.00000      5.51494     13.80110         0.000003     -0.000002     -0.004577
     -0.00000      5.51494     20.65554        -0.000001     -0.000000     -0.001353
      4.77608      2.75747      6.79647         0.000001     -0.000001     -0.001243
      4.77608      2.75747     13.76401        -0.000002     -0.000000      0.000503
      4.77608      2.75747     20.63388        -0.000002      0.000001      0.002801
      4.77608      2.75747      3.35932        -0.000001     -0.000006      0.002575
      4.77608      2.75747     10.34939         0.000001      0.000001      0.004758
      4.77608      2.75747     17.22424        -0.000003      0.000000     -0.003002
     -0.00000      5.51494      3.32920         0.000001     -0.000002      0.002138
     -0.00000      5.51494     10.34410        -0.000008     -0.000002     -0.004931
     -0.00000      5.51494     17.20395         0.000000      0.000002      0.001819
      3.67161      0.25264      1.65756        -0.001911      0.004913     -0.004815
      3.49774      0.23224      8.57688        -0.000652     -0.007298     -0.000604
      3.66974      0.25209     15.48712        -0.000387      0.003054      0.002954
      1.08191      8.02297      5.11701        -0.009663     -0.003344      0.002234
      1.06906      8.02250     12.03618        -0.006696     -0.004399     -0.001202
      1.10312      8.02196     18.94105        -0.000523     -0.002507     -0.000181
      7.49756      3.05339      1.65756        -0.003358     -0.003949     -0.004629
      7.60216      2.91301      8.57688         0.006640      0.003105     -0.000613
      7.49898      3.05204     15.48712        -0.002458     -0.001851      0.002949
     -2.71297      5.19789      5.11701         0.007720     -0.006704      0.002256
     -2.70614      5.18700     12.03618         0.007162     -0.003576     -0.001230
     -2.72271      5.21676     18.94105         0.002424      0.000812     -0.000170
      3.15906      4.96638      1.65756         0.005184     -0.000801     -0.004831
      3.22833      5.12715      8.57688        -0.005991      0.004251     -0.000613
      3.15952      4.96828     15.48712         0.002839     -0.001227      0.002934
      1.63106      3.32396      5.11701         0.001948      0.010030      0.002243
      1.63708      3.33533     12.03618        -0.000472      0.007986     -0.001211
      1.61959      3.30610     18.94105        -0.001906      0.001696     -0.000162
      9.55215      0.00000      6.28245        -0.000000     -0.000002      0.002726
      9.55215      0.00000     13.35046         0.000003     -0.000000     -0.002904
      9.55215      0.00000     20.15343        -0.000000     -0.000001     -0.000454
     -4.77607      8.27241      2.89231        -0.000001     -0.000000      0.001601
      0.00000      0.00000     16.68306         0.000001     -0.000001     -0.003561
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000126      0.003965


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85171992 eV

  energy  without entropy=     -926.85171992  energy(sigma->0) =     -926.85171992
 
 d Force = 0.5819794E-04[ 0.183E-05, 0.115E-03]  d Energy = 0.5889114E-04-0.693E-06
 d Force =-0.1429324E+00[-0.143E+00,-0.143E+00]  d Ewald  =-0.1429330E+00 0.520E-06


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Steepest descent step on ions:
 trial-energy change:   -0.000059  1 .order   -0.000058   -0.000115   -0.000002
  (g-gl).g = 0.115E-03      g.g   = 0.115E-03  gl.gl    = 0.000E+00
 g(Force)  = 0.115E-03   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.01624  (harmonic =   1.01624) maximal distance =0.00029437
 next E    =  -926.851719   (d E  =  -0.00006)


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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60886.55 KBytes
  max/ min on nodes  :       5699.69       4747.38

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    7.30: real time    7.34


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.25: real time    1.25
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.36

 eigenvalue-minimisations  :  3222
 total energy-change (2. order) : 0.7817725E-06  (-0.2993544E-06)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1714560 magnetization 

 Broyden mixing:
  rms(total) = 0.15580E-03    rms(broyden)= 0.15570E-03
  rms(prec ) = 0.16141E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.64720951
  -Hartree energ DENC   =    -17778.21747316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21234656
  PAW double counting   =    101198.41599227  -101192.54123964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.99839002
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85171994 eV

  energy without entropy =     -926.85171994  energy(sigma->0) =     -926.85171994


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.44: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.84

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.1174340E-06  (-0.5375489E-07)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1714358 magnetization 

 Broyden mixing:
  rms(total) = 0.82020E-04    rms(broyden)= 0.81970E-04
  rms(prec ) = 0.87661E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1738
  1.1738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.64720951
  -Hartree energ DENC   =    -17778.21946109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21240833
  PAW double counting   =    101198.37575856  -101192.49916174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.99830816
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85172006 eV

  energy without entropy =     -926.85172006  energy(sigma->0) =     -926.85172006


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.43: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.84

 eigenvalue-minimisations  :  2373
 total energy-change (2. order) :-0.3891182E-07  (-0.1873107E-07)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1714580 magnetization 

 Broyden mixing:
  rms(total) = 0.46929E-04    rms(broyden)= 0.46920E-04
  rms(prec ) = 0.50554E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5407
  0.8357  2.2457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.64720951
  -Hartree energ DENC   =    -17778.22089108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21245238
  PAW double counting   =    101198.35734166  -101192.47933705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.99833006
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85172010 eV

  energy without entropy =     -926.85172010  energy(sigma->0) =     -926.85172010


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.44: real time    0.43
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.78: real time    0.79

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.5400216E-07  (-0.1132906E-07)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1714580 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.64720951
  -Hartree energ DENC   =    -17778.22304783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21253813
  PAW double counting   =    101198.34514869  -101192.46566942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.99773377
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85172015 eV

  energy without entropy =     -926.85172015  energy(sigma->0) =     -926.85172015


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.3411       2 -71.9375       3 -71.3739       4 -71.6651       5 -71.5127
       6 -71.2537       7 -71.3411       8 -71.9375       9 -71.3739      10 -71.6651
      11 -71.5127      12 -71.2537      13 -71.3411      14 -71.9375      15 -71.3739
      16 -71.6651      17 -71.5127      18 -71.2537      19 -71.5749      20 -71.6650
      21 -71.2771      22 -71.3877      23 -71.9109      24 -71.2947      25 -71.5750
      26 -71.6650      27 -71.2771      28 -71.3877      29 -71.9109      30 -71.2947
      31 -71.5749      32 -71.6650      33 -71.2771      34 -71.3877      35 -71.9109
      36 -71.2947      37 -71.5981      38 -72.1761      39 -71.5745      40 -71.8465
      41 -71.8213      42 -71.4941      43 -71.5981      44 -72.1761      45 -71.5745
      46 -71.8465      47 -71.8213      48 -71.4941      49 -71.5981      50 -72.1761
      51 -71.5745      52 -71.8465      53 -71.8213      54 -71.4941      55 -71.5642
      56 -72.2880      57 -71.5424      58 -71.8087      59 -71.7737      60 -71.4717
      61 -71.5642      62 -72.2880      63 -71.5424      64 -71.8087      65 -71.7737
      66 -71.4717      67 -71.5642      68 -72.2880      69 -71.5424      70 -71.8087
      71 -71.7737      72 -71.4717      73 -71.0473      74 -71.0194      75 -71.4143
      76 -71.1694      77 -70.9486      78 -44.4589      79 -45.3060      80 -44.4253
      81 -44.6771      82 -44.6039      83 -44.3529      84 -44.4589      85 -45.3060
      86 -44.4253      87 -44.6771      88 -44.6039      89 -44.3529      90 -44.4589
      91 -45.3060      92 -44.4253      93 -44.6771      94 -44.6039      95 -44.3529
      96 -45.2011      97 -44.8256      98 -44.7203      99 -45.1445     100 -44.7701
     101 -44.6099     102 -44.8892     103 -45.2071     104 -44.6931     105 -44.7577
     106 -45.1265     107 -44.6215     108 -86.4086     109 -87.0095     110 -86.3824
     111 -86.6536     112 -86.6203     113 -86.3097     114 -86.4086     115 -87.0095
     116 -86.3824     117 -86.6536     118 -86.6203     119 -86.3097     120 -86.4086
     121 -87.0095     122 -86.3824     123 -86.6536     124 -86.6203     125 -86.3097
     126 -36.2589     127 -35.8148     128 -35.6766     129 -35.7820     130 -35.7275
 
 
 
 E-fermi :   2.2471     XC(G=0):  -9.9336     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4384      2.00000
      2     -36.4376      2.00000
      3     -36.4376      2.00000
      4     -36.3270      2.00000
      5     -36.3085      2.00000
      6     -36.2699      2.00000
      7     -36.2408      2.00000
      8     -35.9968      2.00000
      9     -35.9399      2.00000
     10     -35.8882      2.00000
     11     -35.8835      2.00000
     12     -35.8290      2.00000
     13     -35.8057      2.00000
     14     -35.8042      2.00000
     15     -35.8028      2.00000
     16     -35.8028      2.00000
     17     -35.7398      2.00000
     18     -35.7334      2.00000
     19     -35.7299      2.00000
     20     -35.7299      2.00000
     21     -35.7298      2.00000
     22     -35.5842      2.00000
     23     -35.5814      2.00000
     24     -35.5814      2.00000
     25     -35.5518      2.00000
     26     -35.5491      2.00000
     27     -35.5491      2.00000
     28     -35.4789      2.00000
     29     -35.4762      2.00000
     30     -35.4762      2.00000
     31     -18.6713      2.00000
     32     -18.6713      2.00000
     33     -18.6562      2.00000
     34     -18.4128      2.00000
     35     -18.3622      2.00000
     36     -18.3622      2.00000
     37     -18.3613      2.00000
     38     -18.2925      2.00000
     39     -18.2925      2.00000
     40     -18.1389      2.00000
     41     -18.1127      2.00000
     42     -18.0837      2.00000
     43     -18.0837      2.00000
     44     -18.0537      2.00000
     45     -18.0537      2.00000
     46     -18.0074      2.00000
     47     -17.9259      2.00000
     48     -17.9259      2.00000
     49     -17.7985      2.00000
     50     -17.7408      2.00000
     51     -17.7325      2.00000
     52     -17.7325      2.00000
     53     -17.5993      2.00000
     54     -17.5744      2.00000
     55     -17.5385      2.00000
     56     -17.5318      2.00000
     57     -17.5318      2.00000
     58     -17.4855      2.00000
     59     -17.4855      2.00000
     60     -17.4328      2.00000
     61     -17.4328      2.00000
     62     -17.3922      2.00000
     63     -17.3922      2.00000
     64     -17.3421      2.00000
     65     -17.2873      2.00000
     66     -17.2866      2.00000
     67     -17.2866      2.00000
     68     -17.2467      2.00000
     69     -17.2467      2.00000
     70     -17.2440      2.00000
     71     -17.2329      2.00000
     72     -17.1976      2.00000
     73     -17.1505      2.00000
     74     -17.1232      2.00000
     75     -17.1156      2.00000
     76     -17.1156      2.00000
     77     -17.0916      2.00000
     78     -17.0900      2.00000
     79     -17.0900      2.00000
     80     -17.0487      2.00000
     81     -17.0487      2.00000
     82     -17.0468      2.00000
     83     -17.0187      2.00000
     84     -17.0187      2.00000
     85     -17.0008      2.00000
     86     -17.0008      2.00000
     87     -16.9911      2.00000
     88     -16.9846      2.00000
     89     -16.9846      2.00000
     90     -16.9522      2.00000
     91     -16.9377      2.00000
     92     -16.9377      2.00000
     93     -16.9301      2.00000
     94     -16.9199      2.00000
     95     -16.9022      2.00000
     96     -16.9022      2.00000
     97     -16.8861      2.00000
     98     -16.8861      2.00000
     99     -16.8722      2.00000
    100     -16.8659      2.00000
    101     -16.8599      2.00000
    102     -16.8599      2.00000
    103     -16.8269      2.00000
    104     -16.8269      2.00000
    105     -16.8099      2.00000
    106     -16.8099      2.00000
    107     -16.8085      2.00000
    108     -16.7904      2.00000
    109     -16.7749      2.00000
    110     -16.7671      2.00000
    111     -16.7671      2.00000
    112     -16.7366      2.00000
    113     -16.7301      2.00000
    114     -16.7301      2.00000
    115     -16.7235      2.00000
    116     -16.7145      2.00000
    117     -16.7145      2.00000
    118     -16.7042      2.00000
    119     -16.7042      2.00000
    120     -16.6803      2.00000
    121     -16.6803      2.00000
    122     -16.6438      2.00000
    123     -16.6438      2.00000
    124     -16.6199      2.00000
    125     -16.6143      2.00000
    126     -16.6023      2.00000
    127     -16.6023      2.00000
    128     -16.5877      2.00000
    129     -16.5877      2.00000
    130     -16.5852      2.00000
    131     -16.5089      2.00000
    132     -16.5089      2.00000
    133     -16.4893      2.00000
    134     -16.4701      2.00000
    135     -16.4701      2.00000
    136     -16.4439      2.00000
    137     -16.3885      2.00000
    138     -16.3885      2.00000
    139     -15.8218      2.00000
    140     -15.8218      2.00000
    141     -15.8006      2.00000
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    385       1.2071      2.00000
    386       1.2192      2.00000
    387       1.2263      2.00000
    388       1.2353      2.00000
    389       1.2471      2.00000
    390       1.2779      2.00000
    391       1.2839      2.00000
    392       1.2995      2.00000
    393       1.3238      2.00000
    394       1.3434      2.00000
    395       1.3514      2.00000
    396       1.3561      2.00000
    397       1.3717      2.00000
    398       1.3887      2.00000
    399       1.3987      2.00000
    400       1.4190      2.00000
    401       1.4288      2.00000
    402       1.4362      2.00000
    403       1.4581      2.00000
    404       1.4665      2.00000
    405       1.4734      2.00000
    406       1.4904      2.00000
    407       1.5158      2.00000
    408       1.5318      2.00000
    409       1.5532      2.00000
    410       1.5683      2.00000
    411       1.5768      2.00000
    412       1.5831      2.00000
    413       1.6008      2.00000
    414       1.6225      2.00000
    415       1.6496      2.00000
    416       1.6692      2.00000
    417       1.6805      2.00000
    418       1.6998      2.00000
    419       1.7201      2.00000
    420       1.7401      2.00000
    421       1.7573      2.00000
    422       1.7770      2.00000
    423       1.7942      2.00000
    424       1.8377      2.00000
    425       1.8904      2.00000
    426       1.9216      2.00000
    427       1.9512      2.00000
    428       2.0019      2.00000
    429       6.2885      0.00000
    430       7.7130      0.00000
    431       7.8622      0.00000
    432       7.9044      0.00000
    433       7.9165      0.00000
    434       8.0544      0.00000
    435       8.1594      0.00000
    436       8.2416      0.00000
    437       8.2775      0.00000
    438       8.3257      0.00000
    439       8.3894      0.00000
    440       8.4095      0.00000
    441       8.4952      0.00000
    442       8.5094      0.00000
    443       8.5234      0.00000
    444       8.5705      0.00000
    445       8.6135      0.00000
    446       8.6205      0.00000
    447       8.6448      0.00000
    448       8.6552      0.00000
    449       8.6808      0.00000
    450       8.6951      0.00000
    451       8.7355      0.00000
    452       8.7911      0.00000
    453       8.7980      0.00000
    454       8.8194      0.00000
    455       8.8430      0.00000
    456       8.8603      0.00000
    457       8.8764      0.00000
    458       8.8980      0.00000
    459       8.9091      0.00000
    460       8.9313      0.00000
    461       8.9435      0.00000
    462       8.9553      0.00000
    463       8.9895      0.00000
    464       9.0129      0.00000
    465       9.0271      0.00000
    466       9.0445      0.00000
    467       9.0671      0.00000
    468       9.0962      0.00000
    469       9.1119      0.00000
    470       9.1198      0.00000
    471       9.1352      0.00000
    472       9.1525      0.00000
    473       9.1708      0.00000
    474       9.1814      0.00000
    475       9.2033      0.00000
    476       9.2254      0.00000
    477       9.2290      0.00000
    478       9.2390      0.00000
    479       9.2595      0.00000
    480       9.2894      0.00000
    481       9.2943      0.00000
    482       9.3077      0.00000
    483       9.3165      0.00000
    484       9.3300      0.00000
    485       9.3564      0.00000
    486       9.3631      0.00000
    487       9.3751      0.00000
    488       9.3894      0.00000
    489       9.4136      0.00000
    490       9.4291      0.00000
    491       9.4408      0.00000
    492       9.4499      0.00000
    493       9.4752      0.00000
    494       9.4982      0.00000
    495       9.5065      0.00000
    496       9.5200      0.00000
    497       9.5254      0.00000
    498       9.5439      0.00000
    499       9.5534      0.00000
    500       9.5673      0.00000
    501       9.5820      0.00000
    502       9.5907      0.00000
    503       9.5986      0.00000
    504       9.6314      0.00000
    505       9.6455      0.00000
    506       9.6562      0.00000
    507       9.6650      0.00000
    508       9.6825      0.00000
    509       9.7109      0.00000
    510       9.7348      0.00000
    511       9.7573      0.00000
    512       9.8114      0.00000
    513       9.8420      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
 12.350 -15.040   0.023  -0.067  -0.044  -0.028   0.084   0.055
-15.040  18.336  -0.029   0.085   0.055   0.036  -0.107  -0.070
  0.023  -0.029  -8.532   0.026   0.020  10.259  -0.034  -0.027
 -0.067   0.085   0.026  -8.610  -0.053  -0.034  10.363   0.071
 -0.044   0.055   0.020  -0.053  -8.564  -0.027   0.071  10.302
 -0.028   0.036  10.259  -0.034  -0.027 -12.186   0.046   0.036
  0.084  -0.107  -0.034  10.363   0.071   0.046 -12.326  -0.096
  0.055  -0.070  -0.027   0.071  10.302   0.036  -0.096 -12.244
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.084   0.252   0.167  -0.037   0.111   0.073
  0.522   0.138  -0.080   0.236   0.155  -0.020   0.061   0.040
 -0.084  -0.080   2.210  -0.036  -0.044   0.262  -0.036  -0.031
  0.252   0.236  -0.036   2.379   0.113  -0.035   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.081   0.307
 -0.037  -0.020   0.262  -0.035  -0.031   0.035  -0.011  -0.009
  0.111   0.061  -0.036   0.378   0.081  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3119.97980  3119.97980  3119.97980
  Ewald  -16633.92457-16633.93337-15278.24689    -0.00104     0.00170     0.00060
  Hartree  5686.03343  5686.02700  6406.16316    -0.00083     0.00045     0.00036
  E(xc)   -4017.14635 -4017.14651 -4012.25658    -0.00012     0.00000     0.00000
  Local   -2182.35111 -2182.33845 -4197.84719    -0.00074    -0.00204    -0.00101
  n-local -2152.70507 -2152.70451 -2169.22617     0.00135     0.00003    -0.00002
  augment  1156.32468  1156.32678  1158.76726     0.00091    -0.00001     0.00002
  Kinetic 14973.66623 14973.66496 14923.41456    -0.00055    -0.00020     0.00011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.12296   -50.12431   -49.25206    -0.00102    -0.00007     0.00006
  in kB     -49.01389   -49.01521   -48.16226    -0.00099    -0.00006     0.00006
  external pressure =      -48.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.939E+02 0.582E+01 0.896E+02   -.112E+03 0.339E+01 -.117E+03   0.178E+02 -.921E+01 0.271E+02   0.470E-04 -.145E-05 0.211E-03
   0.147E+03 0.105E+02 0.644E+02   -.166E+03 -.163E+01 -.917E+02   0.186E+02 -.890E+01 0.274E+02   0.753E-05 0.219E-04 0.647E-04
   0.923E+02 0.120E+01 0.129E+03   -.109E+03 0.851E+01 -.155E+03   0.171E+02 -.971E+01 0.264E+02   -.206E-04 0.812E-05 -.164E-03
   -.116E+03 -.908E+01 -.129E+03   0.132E+03 -.233E+01 0.155E+03   -.160E+02 0.114E+02 -.262E+02   0.433E-04 0.562E-04 0.118E-04
   -.922E+02 -.744E+01 -.686E+02   0.109E+03 -.241E+01 0.966E+02   -.173E+02 0.985E+01 -.280E+02   0.492E-04 0.133E-04 -.597E-04
   -.876E+02 -.218E+00 -.107E+03   0.104E+03 -.105E+02 0.135E+03   -.163E+02 0.107E+02 -.272E+02   -.457E-04 -.970E-05 0.139E-03
   -.520E+02 0.784E+02 0.896E+02   0.529E+02 -.984E+02 -.117E+03   -.926E+00 0.200E+02 0.271E+02   -.224E-04 0.419E-04 0.211E-03
   -.826E+02 0.122E+03 0.644E+02   0.842E+02 -.143E+03 -.917E+02   -.160E+01 0.206E+02 0.274E+02   -.224E-04 -.437E-05 0.646E-04
   -.472E+02 0.793E+02 0.129E+03   0.474E+02 -.990E+02 -.155E+03   -.162E+00 0.197E+02 0.264E+02   0.312E-05 -.216E-04 -.165E-03
   0.656E+02 -.955E+02 -.129E+03   -.638E+02 0.115E+03 0.155E+03   -.186E+01 -.196E+02 -.262E+02   -.702E-04 0.910E-05 0.115E-04
   0.525E+02 -.761E+02 -.686E+02   -.526E+02 0.960E+02 0.966E+02   0.124E+00 -.199E+02 -.280E+02   -.364E-04 0.352E-04 -.600E-04
   0.440E+02 -.757E+02 -.107E+03   -.428E+02 0.952E+02 0.135E+03   -.113E+01 -.195E+02 -.272E+02   0.316E-04 -.347E-04 0.138E-03
   -.419E+02 -.842E+02 0.896E+02   0.588E+02 0.950E+02 -.117E+03   -.169E+02 -.108E+02 0.271E+02   -.247E-04 -.401E-04 0.212E-03
   -.644E+02 -.133E+03 0.644E+02   0.814E+02 0.144E+03 -.917E+02   -.170E+02 -.117E+02 0.274E+02   0.151E-04 -.176E-04 0.647E-04
   -.451E+02 -.805E+02 0.129E+03   0.621E+02 0.905E+02 -.155E+03   -.170E+02 -.999E+01 0.264E+02   0.170E-04 0.138E-04 -.165E-03
   0.499E+02 0.105E+03 -.129E+03   -.678E+02 -.113E+03 0.155E+03   0.179E+02 0.818E+01 -.262E+02   0.262E-04 -.653E-04 0.119E-04
   0.396E+02 0.835E+02 -.686E+02   -.568E+02 -.936E+02 0.966E+02   0.172E+02 0.101E+02 -.280E+02   -.130E-04 -.489E-04 -.602E-04
   0.436E+02 0.759E+02 -.107E+03   -.610E+02 -.847E+02 0.135E+03   0.174E+02 0.876E+01 -.272E+02   0.140E-04 0.447E-04 0.139E-03
   -.974E+02 -.105E+02 0.711E+02   0.116E+03 0.201E+01 -.985E+02   -.185E+02 0.852E+01 0.274E+02   0.512E-04 0.780E-05 -.187E-04
   -.131E+03 -.156E+02 0.128E+03   0.148E+03 0.525E+01 -.154E+03   -.171E+02 0.104E+02 0.256E+02   0.316E-04 0.506E-04 0.227E-04
   -.937E+02 -.428E+01 0.107E+03   0.111E+03 -.518E+01 -.134E+03   -.175E+02 0.946E+01 0.267E+02   -.315E-04 -.202E-05 -.120E-03
   0.867E+02 -.256E+01 -.126E+03   -.103E+03 0.136E+02 0.152E+03   0.159E+02 -.110E+02 -.267E+02   -.196E-04 0.576E-05 0.101E-03
   0.152E+03 0.110E+02 -.744E+02   -.170E+03 -.131E+01 0.102E+03   0.180E+02 -.968E+01 -.278E+02   0.268E-04 0.353E-04 0.164E-04
   0.876E+02 0.176E+01 -.896E+02   -.104E+03 0.876E+01 0.117E+03   0.165E+02 -.105E+02 -.276E+02   0.346E-04 0.409E-05 -.202E-03
   0.578E+02 -.791E+02 0.711E+02   -.597E+02 0.994E+02 -.985E+02   0.187E+01 -.203E+02 0.274E+02   -.319E-04 0.398E-04 -.180E-04
   0.789E+02 -.105E+03 0.128E+03   -.785E+02 0.125E+03 -.154E+03   -.418E+00 -.200E+02 0.256E+02   -.595E-04 0.148E-05 0.232E-04
   0.506E+02 -.790E+02 0.107E+03   -.511E+02 0.989E+02 -.134E+03   0.539E+00 -.199E+02 0.267E+02   0.178E-04 -.265E-04 -.119E-03
   -.411E+02 0.763E+02 -.126E+03   0.395E+02 -.956E+02 0.152E+03   0.161E+01 0.193E+02 -.267E+02   0.442E-05 -.200E-04 0.101E-03
   -.856E+02 0.126E+03 -.744E+02   0.863E+02 -.147E+03 0.102E+03   -.626E+00 0.205E+02 -.278E+02   -.433E-04 0.528E-05 0.164E-04
   -.453E+02 0.749E+02 -.896E+02   0.445E+02 -.945E+02 0.117E+03   0.836E+00 0.196E+02 -.276E+02   -.211E-04 0.279E-04 -.202E-03
   0.396E+02 0.896E+02 0.711E+02   -.562E+02 -.101E+03 -.985E+02   0.166E+02 0.118E+02 0.274E+02   -.192E-04 -.478E-04 -.185E-04
   0.518E+02 0.121E+03 0.128E+03   -.694E+02 -.131E+03 -.154E+03   0.176E+02 0.966E+01 0.256E+02   0.280E-04 -.528E-04 0.231E-04
   0.432E+02 0.833E+02 0.107E+03   -.601E+02 -.937E+02 -.134E+03   0.169E+02 0.104E+02 0.267E+02   0.137E-04 0.287E-04 -.119E-03
   -.455E+02 -.738E+02 -.126E+03   0.631E+02 0.820E+02 0.152E+03   -.175E+02 -.826E+01 -.267E+02   0.151E-04 0.142E-04 0.101E-03
   -.666E+02 -.137E+03 -.744E+02   0.840E+02 0.148E+03 0.102E+03   -.174E+02 -.108E+02 -.278E+02   0.165E-04 -.406E-04 0.163E-04
   -.423E+02 -.767E+02 -.896E+02   0.596E+02 0.858E+02 0.117E+03   -.174E+02 -.907E+01 -.276E+02   -.129E-04 -.321E-04 -.202E-03
   -.638E+02 -.237E+02 -.174E+02   0.896E+02 0.427E+02 0.173E+02   -.258E+02 -.191E+02 0.324E-01   0.240E-04 0.301E-04 0.146E-03
   -.543E+02 -.177E+02 -.211E+01   0.782E+02 0.395E+02 0.215E+01   -.239E+02 -.218E+02 -.415E-01   -.927E-04 -.125E-03 0.468E-04
   -.631E+02 -.230E+02 0.180E+02   0.888E+02 0.421E+02 -.178E+02   -.257E+02 -.191E+02 -.266E+00   0.107E-04 0.136E-04 -.183E-03
   0.666E+02 0.218E+02 -.348E+02   -.924E+02 -.409E+02 0.349E+02   0.258E+02 0.191E+02 -.923E-01   -.212E-04 -.130E-04 0.304E-04
   0.677E+02 0.182E+02 0.357E+02   -.937E+02 -.371E+02 -.357E+02   0.259E+02 0.189E+02 -.278E-02   -.344E-04 -.318E-04 -.525E-04
   0.633E+02 0.240E+02 0.499E+00   -.891E+02 -.432E+02 -.450E+00   0.258E+02 0.192E+02 -.492E-01   -.137E-05 -.244E-04 0.107E-04
   0.524E+02 -.434E+02 -.174E+02   -.818E+02 0.562E+02 0.173E+02   0.294E+02 -.128E+02 0.325E-01   -.381E-04 0.619E-05 0.147E-03
   0.425E+02 -.382E+02 -.211E+01   -.733E+02 0.480E+02 0.215E+01   0.308E+02 -.979E+01 -.415E-01   0.154E-03 -.176E-04 0.467E-04
   0.515E+02 -.432E+02 0.180E+02   -.809E+02 0.559E+02 -.178E+02   0.294E+02 -.127E+02 -.266E+00   -.172E-04 0.258E-05 -.183E-03
   -.522E+02 0.468E+02 -.348E+02   0.817E+02 -.595E+02 0.349E+02   -.295E+02 0.128E+02 -.922E-01   0.221E-04 -.120E-04 0.307E-04
   -.496E+02 0.496E+02 0.357E+02   0.790E+02 -.626E+02 -.357E+02   -.294E+02 0.130E+02 -.284E-02   0.443E-04 -.134E-04 -.531E-04
   -.524E+02 0.428E+02 0.499E+00   0.819E+02 -.555E+02 -.450E+00   -.295E+02 0.127E+02 -.492E-01   0.223E-04 0.105E-04 0.107E-04
   0.114E+02 0.671E+02 -.174E+02   -.780E+01 -.990E+02 0.173E+02   -.362E+01 0.318E+02 0.325E-01   0.138E-04 -.361E-04 0.146E-03
   0.118E+02 0.559E+02 -.211E+01   -.488E+01 -.875E+02 0.215E+01   -.692E+01 0.316E+02 -.415E-01   -.610E-04 0.142E-03 0.467E-04
   0.116E+02 0.662E+02 0.180E+02   -.794E+01 -.980E+02 -.178E+02   -.369E+01 0.318E+02 -.266E+00   0.684E-05 -.166E-04 -.182E-03
   -.144E+02 -.686E+02 -.348E+02   0.107E+02 0.100E+03 0.349E+02   0.367E+01 -.319E+02 -.923E-01   0.818E-08 0.253E-04 0.305E-04
   -.181E+02 -.678E+02 0.357E+02   0.147E+02 0.997E+02 -.357E+02   0.341E+01 -.319E+02 -.279E-02   -.103E-04 0.457E-04 -.534E-04
   -.109E+02 -.668E+02 0.499E+00   0.715E+01 0.987E+02 -.450E+00   0.373E+01 -.319E+02 -.492E-01   -.200E-04 0.145E-04 0.107E-04
   -.861E+02 0.127E+02 -.153E+02   0.115E+03 0.208E+01 0.143E+02   -.286E+02 -.148E+02 0.953E+00   -.460E-05 -.564E-05 0.155E-03
   -.699E+02 -.810E+01 -.132E+01   0.958E+02 0.243E+02 0.947E+00   -.259E+02 -.162E+02 0.376E+00   -.259E-05 0.553E-04 0.385E-04
   -.855E+02 0.121E+02 0.224E+02   0.114E+03 0.277E+01 -.229E+02   -.285E+02 -.148E+02 0.474E+00   -.679E-05 0.360E-06 -.186E-03
   0.881E+02 -.175E+02 -.239E+02   -.117E+03 0.252E+01 0.222E+02   0.285E+02 0.149E+02 0.170E+01   0.273E-04 0.689E-04 -.103E-05
   0.903E+02 -.203E+02 0.300E+02   -.119E+03 0.540E+01 -.297E+02   0.287E+02 0.149E+02 -.247E+00   0.126E-04 0.604E-04 -.120E-04
   0.860E+02 -.134E+02 0.308E+01   -.114E+03 -.143E+01 -.376E+01   0.285E+02 0.148E+02 0.681E+00   0.229E-04 0.243E-05 0.129E-04
   0.320E+02 -.809E+02 -.153E+02   -.591E+02 0.982E+02 0.143E+02   0.271E+02 -.173E+02 0.953E+00   0.752E-05 -.172E-05 0.155E-03
   0.420E+02 -.565E+02 -.132E+01   -.690E+02 0.708E+02 0.947E+00   0.270E+02 -.143E+02 0.376E+00   -.461E-04 -.307E-04 0.385E-04
   0.323E+02 -.801E+02 0.224E+02   -.594E+02 0.973E+02 -.229E+02   0.271E+02 -.172E+02 0.474E+00   0.331E-05 -.630E-05 -.186E-03
   -.289E+02 0.850E+02 -.239E+02   0.561E+02 -.102E+03 0.222E+02   -.272E+02 0.172E+02 0.170E+01   -.735E-04 -.107E-04 -.665E-06
   -.276E+02 0.883E+02 0.300E+02   0.548E+02 -.106E+03 -.297E+02   -.272E+02 0.174E+02 -.247E+00   -.581E-04 -.203E-04 -.114E-04
   -.314E+02 0.812E+02 0.308E+01   0.585E+02 -.984E+02 -.376E+01   -.270E+02 0.173E+02 0.681E+00   -.138E-04 0.188E-04 0.129E-04
   0.541E+02 0.682E+02 -.153E+02   -.555E+02 -.100E+03 0.143E+02   0.144E+01 0.321E+02 0.953E+00   -.214E-05 0.691E-05 0.155E-03
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 -----------------------------------------------------------------------------------------------
   0.102E-03 -.558E-03 -.123E+03   0.187E-13 0.952E-13 0.782E-12   -.260E-04 0.520E-03 0.123E+03   0.130E-05 0.159E-05 0.379E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82971      0.67703      0.42532         0.002583     -0.001572      0.005905
      2.64076      0.64763      7.34985         0.006587      0.000802     -0.001687
      2.84531      0.69149     14.24268         0.000130     -0.000105     -0.003011
      1.80286      7.52020      6.40217        -0.001994     -0.002702      0.003431
      1.87142      7.57684     13.28067        -0.005309     -0.002044      0.001332
      1.87133      7.54563     20.20353         0.001237      0.000231     -0.001518
      7.55099      2.11208      0.42532         0.000076      0.003027      0.005912
      7.67092      1.96314      7.34985        -0.003989      0.005302     -0.001684
      7.53067      2.11836     14.24269         0.000024      0.000162     -0.003015
     -2.63804      6.07363      6.40217         0.003342     -0.000385      0.003422
     -2.72138      6.10469     13.28067         0.004425     -0.003569      0.001333
     -2.69430      6.12021     20.20353        -0.000782      0.000923     -0.001552
      3.94754      5.48330      0.42532        -0.002659     -0.001445      0.005910
      4.01656      5.66163      7.34985        -0.002610     -0.006103     -0.001680
      3.95227      5.46256     14.24268        -0.000154     -0.000060     -0.003009
      0.83517      2.95099      6.40217        -0.001345      0.003082      0.003431
      0.84995      2.86329     13.28067         0.000882      0.005620      0.001335
      0.82297      2.87897     20.20353        -0.000411     -0.001139     -0.001551
      1.95101      7.62010      3.90011         0.000561     -0.000030     -0.001286
      1.85900      7.55694     10.77575         0.000881     -0.001930     -0.001361
      1.93505      7.58923     17.70179         0.000015     -0.000802     -0.000524
      2.91401      0.74032      2.92545        -0.001507     -0.000227      0.001530
      2.67193      0.67483      9.81300        -0.004517     -0.004460     -0.001479
      2.89439      0.72238     16.74469         0.000086     -0.003177     -0.005267
     -2.79863      6.15199      3.90011        -0.000236      0.000459     -0.001307
     -2.69792      6.10388     10.77574         0.001239      0.001704     -0.001322
     -2.76393      6.15361     17.70180         0.000683      0.000413     -0.000525
      7.45402      2.15345      2.92545         0.000949     -0.001196      0.001544
      7.63178      1.97654      9.81300         0.006117     -0.001679     -0.001478
      7.47937      2.14543     16.74469         0.002709      0.001658     -0.005262
      0.84762      2.77272      3.90011        -0.000283     -0.000439     -0.001302
      0.83893      2.88400     10.77574        -0.002114      0.000206     -0.001354
      0.82886      2.80198     17.70179        -0.000706      0.000382     -0.000532
      3.96020      5.37865      2.92545         0.000558      0.001424      0.001549
      4.02453      5.62104      9.81300        -0.001613      0.006134     -0.001493
      3.95447      5.40461     16.74469        -0.002785      0.001521     -0.005254
     -0.84408      4.02147      1.67861         0.006060      0.002362      0.000552
     -0.80437      3.96262      8.58392        -0.005734      0.003690     -0.001060
     -0.84480      4.02335     15.48910         0.004265      0.001252     -0.001152
      5.63198      4.22694      5.15921        -0.001393     -0.001171     -0.002370
      5.63518      4.22079     12.00631        -0.001017      0.000012      0.003425
      5.62254      4.24467     18.94985        -0.000468     -0.000978     -0.000240
      1.71542      5.53067      1.67861        -0.005065      0.004062      0.000551
      1.74653      5.59449      8.58392        -0.000323     -0.006814     -0.001059
      1.71415      5.52911     15.48910        -0.003225      0.003075     -0.001151
      3.07553      2.76398      5.15921         0.001712     -0.000626     -0.002370
      3.07926      2.76981     12.00631         0.000471     -0.000878      0.003426
      3.06490      2.74693     18.94984         0.001078      0.000087     -0.000238
     -0.87134      6.99267      1.67861        -0.000986     -0.006431      0.000548
     -0.94217      6.98770      8.58392         0.006068      0.003113     -0.001067
     -0.86936      6.99236     15.48910        -0.001051     -0.004323     -0.001152
      5.62072      1.28150      5.15921        -0.000323      0.001795     -0.002367
      5.61381      1.28181     12.00631         0.000519      0.000842      0.003430
      5.64080      1.28081     18.94985        -0.000612      0.000896     -0.000242
      5.02681      1.02843      1.62113        -0.000288     -0.002474     -0.001208
      4.84075      1.04814      8.55955         0.003441      0.002521      0.005162
      5.02411      1.03025     15.45593        -0.000378     -0.001390      0.001304
     -0.27084      7.24443      5.05293         0.004946      0.000778     -0.007372
     -0.28488      7.24535     12.02855         0.001547     -0.000926      0.002690
     -0.25083      7.24258     18.90849         0.000584     -0.000825     -0.000872
      6.14810      3.83913      1.62112         0.002289      0.000991     -0.001207
      6.22406      3.66814      8.55955        -0.003908      0.001718      0.005166
      6.14788      3.83587     15.45593         0.001404      0.000361      0.001305
     -1.36236      4.41565      5.05293        -0.003137      0.003893     -0.007376
     -1.35614      4.40303     12.02855         0.000044      0.001792      0.002691
     -1.37077      4.43391     18.90848         0.000424      0.000915     -0.000875
      3.15333      3.40485      1.62112        -0.002000      0.001487     -0.001206
      3.26342      3.55612      8.55955         0.000450     -0.004276      0.005175
      3.15626      3.40628     15.45593        -0.001014      0.001048      0.001306
      1.63319      4.88475      5.05292        -0.001804     -0.004670     -0.007378
      1.64101      4.89645     12.02855        -0.001569     -0.000873      0.002689
      1.62158      4.86835     18.90848        -0.001006     -0.000089     -0.000873
     -4.77608      8.27241      1.91448        -0.000001     -0.000000     -0.006189
     -4.77608      8.27241     15.70402         0.000000     -0.000002      0.002593
      9.55215      0.00000      5.30693         0.000002     -0.000001      0.013735
      9.55215      0.00000     12.37063         0.000000     -0.000000      0.003891
      9.55215      0.00000     19.17510        -0.000002     -0.000001     -0.001679
      1.19435      2.07116      1.63205         0.000658     -0.002797     -0.002277
      1.29352      2.36530      8.58088         0.000359      0.008796      0.000915
      1.19963      2.07554     15.49664         0.000864     -0.002490      0.001692
      3.58415      6.21486      5.05237        -0.001424     -0.002962     -0.002142
      3.58353      6.24762     12.07523        -0.002058     -0.000357      0.004653
      3.58011      6.20172     18.93013        -0.001321      0.000567      0.000330
      2.38523      8.27116      1.63205         0.002092      0.001975     -0.002277
      2.08091      8.20998      8.58088        -0.007799     -0.004086      0.000911
      7.15488      0.00115     15.49664         0.001719      0.001997      0.001689
     -2.39823      8.26895      5.05237         0.003278      0.000247     -0.002145
     -2.42629      8.25203     12.07523         0.001341     -0.001606      0.004651
     -2.38483      8.27202     18.93013         0.000170     -0.001425      0.000328
     -3.57958      6.20250      1.63205        -0.002752      0.000827     -0.002279
     -3.37443      5.96953      8.58088         0.007435     -0.004708      0.000912
      5.97372      6.19573     15.49664        -0.002586      0.000496      0.001687
     -1.18593      2.06101      5.05237        -0.001861      0.002710     -0.002146
     -1.15724      2.04517     12.07523         0.000721      0.001962      0.004658
     -1.19528      2.07108     18.93013         0.001150      0.000862      0.000332
     -0.00000      5.51494      6.78699        -0.000001      0.000001      0.001881
      0.00000      5.51494     13.80110         0.000001     -0.000001     -0.004433
     -0.00000      5.51494     20.65554         0.000000      0.000001     -0.001304
      4.77608      2.75747      6.79647         0.000000      0.000002     -0.001158
      4.77608      2.75747     13.76401        -0.000001      0.000001      0.000477
      4.77608      2.75747     20.63388        -0.000002      0.000002      0.002741
      4.77608      2.75747      3.35932        -0.000002     -0.000003      0.002662
      4.77608      2.75747     10.34939        -0.000000      0.000003      0.004773
      4.77608      2.75747     17.22424        -0.000003      0.000001     -0.002952
     -0.00000      5.51494      3.32920         0.000002     -0.000001      0.001860
     -0.00000      5.51494     10.34410        -0.000005      0.000000     -0.005064
     -0.00000      5.51494     17.20395         0.000000      0.000004      0.001819
      3.67162      0.25264      1.65757        -0.002045      0.005245     -0.005210
      3.49774      0.23224      8.57688        -0.000830     -0.007779     -0.000672
      3.66974      0.25209     15.48711        -0.000425      0.003275      0.003285
      1.08191      8.02297      5.11701        -0.010226     -0.003505      0.002341
      1.06906      8.02250     12.03618        -0.007016     -0.004576     -0.001253
      1.10312      8.02196     18.94105        -0.000596     -0.002641     -0.000171
      7.49756      3.05339      1.65757        -0.003516     -0.004388     -0.005222
      7.60216      2.91301      8.57688         0.007146      0.003194     -0.000680
      7.49898      3.05204     15.48711        -0.002630     -0.001990      0.003278
     -2.71298      5.19789      5.11701         0.008141     -0.007108      0.002364
     -2.70614      5.18700     12.03618         0.007476     -0.003759     -0.001283
     -2.72271      5.21676     18.94105         0.002575      0.000819     -0.000159
      3.15906      4.96638      1.65757         0.005537     -0.000850     -0.005228
      3.22833      5.12715      8.57688        -0.006320      0.004651     -0.000681
      3.15952      4.96828     15.48711         0.003048     -0.001305      0.003262
      1.63106      3.32396      5.11701         0.002089      0.010597      0.002351
      1.63708      3.33532     12.03618        -0.000467      0.008352     -0.001262
      1.61959      3.30610     18.94105        -0.001986      0.001825     -0.000151
      9.55215      0.00000      6.28245        -0.000001     -0.000001      0.002558
      9.55215      0.00000     13.35046         0.000002      0.000001     -0.003011
      9.55215      0.00000     20.15343        -0.000001      0.000001     -0.000442
     -4.77607      8.27241      2.89231        -0.000002      0.000001      0.001757
      0.00000      0.00000     16.68306         0.000001     -0.000000     -0.003680
 -----------------------------------------------------------------------------------
    total drift:                                0.000077     -0.000037      0.004361


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85172015 eV

  energy  without entropy=     -926.85172015  energy(sigma->0) =     -926.85172015
 
 d Force =-0.1473463E-08[-0.327E-07, 0.297E-07]  d Energy = 0.2334564E-06-0.235E-06
 d Force =-0.2327285E-02[-0.233E-02,-0.233E-02]  d Ewald  =-0.2327285E-02 0.364E-10


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60884.55 KBytes
  max/ min on nodes  :       5699.77       4747.11

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    6.14: real time    6.16


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.55: real time    1.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    1.67

 eigenvalue-minimisations  :  4401
 total energy-change (2. order) :-0.3751471E-04  (-0.9057966E-03)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1714038 magnetization 

 Broyden mixing:
  rms(total) = 0.25035E-02    rms(broyden)= 0.24936E-02
  rms(prec ) = 0.25507E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.29785250
  -Hartree energ DENC   =    -17778.58031360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21239921
  PAW double counting   =    101198.34635522  -101192.46666546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.98993405
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85175761 eV

  energy without entropy =     -926.85175761  energy(sigma->0) =     -926.85175761


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.11

 eigenvalue-minimisations  :  4092
 total energy-change (2. order) :-0.2319177E-04  (-0.2831943E-04)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1713661 magnetization 

 Broyden mixing:
  rms(total) = 0.94189E-03    rms(broyden)= 0.93835E-03
  rms(prec ) = 0.99077E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9787
  0.9787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.29785250
  -Hartree energ DENC   =    -17778.57419757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21207676
  PAW double counting   =    101197.27408962  -101191.39381620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.99633448
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85178081 eV

  energy without entropy =     -926.85178081  energy(sigma->0) =     -926.85178081


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.71: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.12

 eigenvalue-minimisations  :  3982
 total energy-change (2. order) : 0.2531495E-05  (-0.8725810E-06)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1713313 magnetization 

 Broyden mixing:
  rms(total) = 0.58389E-03    rms(broyden)= 0.58337E-03
  rms(prec ) = 0.61601E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6237
  1.0586  2.1889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.29785250
  -Hartree energ DENC   =    -17778.57411578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21206651
  PAW double counting   =    101197.05532346  -101191.17445570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.99699781
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85177827 eV

  energy without entropy =     -926.85177827  energy(sigma->0) =     -926.85177827


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.62: real time    0.62
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.97: real time    0.97

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.3252062E-06  (-0.6171711E-06)
 number of electron     856.0000035 magnetization 
 augmentation part      122.1713313 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48545.29785250
  -Hartree energ DENC   =    -17778.57597979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21211911
  PAW double counting   =    101196.73361821  -101190.85180726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.99612928
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85177795 eV

  energy without entropy =     -926.85177795  energy(sigma->0) =     -926.85177795


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.3413       2 -71.9376       3 -71.3738       4 -71.6656       5 -71.5124
       6 -71.2537       7 -71.3413       8 -71.9376       9 -71.3738      10 -71.6656
      11 -71.5124      12 -71.2537      13 -71.3413      14 -71.9376      15 -71.3738
      16 -71.6656      17 -71.5124      18 -71.2537      19 -71.5745      20 -71.6655
      21 -71.2769      22 -71.3876      23 -71.9110      24 -71.2950      25 -71.5745
      26 -71.6655      27 -71.2769      28 -71.3876      29 -71.9110      30 -71.2950
      31 -71.5745      32 -71.6655      33 -71.2769      34 -71.3876      35 -71.9110
      36 -71.2950      37 -71.5976      38 -72.1768      39 -71.5740      40 -71.8466
      41 -71.8214      42 -71.4942      43 -71.5976      44 -72.1768      45 -71.5740
      46 -71.8466      47 -71.8214      48 -71.4942      49 -71.5976      50 -72.1768
      51 -71.5740      52 -71.8466      53 -71.8214      54 -71.4942      55 -71.5643
      56 -72.2881      57 -71.5425      58 -71.8086      59 -71.7736      60 -71.4716
      61 -71.5643      62 -72.2881      63 -71.5425      64 -71.8086      65 -71.7736
      66 -71.4716      67 -71.5643      68 -72.2881      69 -71.5425      70 -71.8086
      71 -71.7736      72 -71.4716      73 -71.0476      74 -71.0196      75 -71.4139
      76 -71.1696      77 -70.9486      78 -44.4588      79 -45.3060      80 -44.4253
      81 -44.6770      82 -44.6038      83 -44.3530      84 -44.4588      85 -45.3060
      86 -44.4253      87 -44.6770      88 -44.6038      89 -44.3530      90 -44.4588
      91 -45.3060      92 -44.4253      93 -44.6770      94 -44.6038      95 -44.3530
      96 -45.2015      97 -44.8246      98 -44.7201      99 -45.1448     100 -44.7701
     101 -44.6099     102 -44.8894     103 -45.2072     104 -44.6932     105 -44.7566
     106 -45.1270     107 -44.6211     108 -86.4085     109 -87.0101     110 -86.3823
     111 -86.6536     112 -86.6203     113 -86.3097     114 -86.4085     115 -87.0101
     116 -86.3823     117 -86.6536     118 -86.6203     119 -86.3097     120 -86.4085
     121 -87.0101     122 -86.3823     123 -86.6536     124 -86.6203     125 -86.3097
     126 -36.2587     127 -35.8153     128 -35.6766     129 -35.7821     130 -35.7280
 
 
 
 E-fermi :   2.2699     XC(G=0):  -9.9336     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4384      2.00000
      2     -36.4377      2.00000
      3     -36.4377      2.00000
      4     -36.3271      2.00000
      5     -36.3089      2.00000
      6     -36.2702      2.00000
      7     -36.2413      2.00000
      8     -35.9970      2.00000
      9     -35.9390      2.00000
     10     -35.8883      2.00000
     11     -35.8824      2.00000
     12     -35.8288      2.00000
     13     -35.8056      2.00000
     14     -35.8043      2.00000
     15     -35.8027      2.00000
     16     -35.8027      2.00000
     17     -35.7394      2.00000
     18     -35.7333      2.00000
     19     -35.7298      2.00000
     20     -35.7298      2.00000
     21     -35.7298      2.00000
     22     -35.5841      2.00000
     23     -35.5814      2.00000
     24     -35.5814      2.00000
     25     -35.5518      2.00000
     26     -35.5491      2.00000
     27     -35.5491      2.00000
     28     -35.4790      2.00000
     29     -35.4763      2.00000
     30     -35.4763      2.00000
     31     -18.6712      2.00000
     32     -18.6712      2.00000
     33     -18.6562      2.00000
     34     -18.4129      2.00000
     35     -18.3623      2.00000
     36     -18.3623      2.00000
     37     -18.3614      2.00000
     38     -18.2926      2.00000
     39     -18.2926      2.00000
     40     -18.1388      2.00000
     41     -18.1127      2.00000
     42     -18.0837      2.00000
     43     -18.0837      2.00000
     44     -18.0537      2.00000
     45     -18.0537      2.00000
     46     -18.0074      2.00000
     47     -17.9259      2.00000
     48     -17.9259      2.00000
     49     -17.7988      2.00000
     50     -17.7409      2.00000
     51     -17.7325      2.00000
     52     -17.7325      2.00000
     53     -17.5994      2.00000
     54     -17.5744      2.00000
     55     -17.5386      2.00000
     56     -17.5319      2.00000
     57     -17.5319      2.00000
     58     -17.4856      2.00000
     59     -17.4856      2.00000
     60     -17.4329      2.00000
     61     -17.4329      2.00000
     62     -17.3925      2.00000
     63     -17.3925      2.00000
     64     -17.3418      2.00000
     65     -17.2874      2.00000
     66     -17.2868      2.00000
     67     -17.2868      2.00000
     68     -17.2469      2.00000
     69     -17.2469      2.00000
     70     -17.2438      2.00000
     71     -17.2328      2.00000
     72     -17.1973      2.00000
     73     -17.1506      2.00000
     74     -17.1231      2.00000
     75     -17.1154      2.00000
     76     -17.1154      2.00000
     77     -17.0916      2.00000
     78     -17.0897      2.00000
     79     -17.0897      2.00000
     80     -17.0486      2.00000
     81     -17.0486      2.00000
     82     -17.0467      2.00000
     83     -17.0186      2.00000
     84     -17.0186      2.00000
     85     -17.0007      2.00000
     86     -17.0007      2.00000
     87     -16.9911      2.00000
     88     -16.9846      2.00000
     89     -16.9846      2.00000
     90     -16.9520      2.00000
     91     -16.9375      2.00000
     92     -16.9375      2.00000
     93     -16.9302      2.00000
     94     -16.9199      2.00000
     95     -16.9021      2.00000
     96     -16.9021      2.00000
     97     -16.8858      2.00000
     98     -16.8858      2.00000
     99     -16.8722      2.00000
    100     -16.8658      2.00000
    101     -16.8597      2.00000
    102     -16.8597      2.00000
    103     -16.8269      2.00000
    104     -16.8268      2.00000
    105     -16.8099      2.00000
    106     -16.8099      2.00000
    107     -16.8084      2.00000
    108     -16.7903      2.00000
    109     -16.7746      2.00000
    110     -16.7669      2.00000
    111     -16.7669      2.00000
    112     -16.7366      2.00000
    113     -16.7300      2.00000
    114     -16.7300      2.00000
    115     -16.7234      2.00000
    116     -16.7144      2.00000
    117     -16.7144      2.00000
    118     -16.7041      2.00000
    119     -16.7041      2.00000
    120     -16.6802      2.00000
    121     -16.6802      2.00000
    122     -16.6437      2.00000
    123     -16.6437      2.00000
    124     -16.6198      2.00000
    125     -16.6142      2.00000
    126     -16.6022      2.00000
    127     -16.6022      2.00000
    128     -16.5877      2.00000
    129     -16.5877      2.00000
    130     -16.5851      2.00000
    131     -16.5088      2.00000
    132     -16.5088      2.00000
    133     -16.4892      2.00000
    134     -16.4700      2.00000
    135     -16.4700      2.00000
    136     -16.4439      2.00000
    137     -16.3884      2.00000
    138     -16.3884      2.00000
    139     -15.8222      2.00000
    140     -15.8222      2.00000
    141     -15.8007      2.00000
    142     -15.7087      2.00000
    143     -15.7087      2.00000
    144     -15.6829      2.00000
    145     -15.5064      2.00000
    146     -15.5064      2.00000
    147     -15.5038      2.00000
    148     -15.4593      2.00000
    149     -15.4369      2.00000
    150     -15.4369      2.00000
    151     -15.4205      2.00000
    152     -15.4138      2.00000
    153     -15.4138      2.00000
    154     -15.3382      2.00000
    155     -15.3285      2.00000
    156     -15.3285      2.00000
    157     -15.2795      2.00000
    158     -15.2668      2.00000
    159     -15.2668      2.00000
    160     -15.2358      2.00000
    161     -15.2339      2.00000
    162     -15.2339      2.00000
    163     -15.2305      2.00000
    164     -15.2028      2.00000
    165     -15.2028      2.00000
    166     -15.1845      2.00000
    167     -15.1815      2.00000
    168     -15.1815      2.00000
    169     -15.1378      2.00000
    170     -15.1378      2.00000
    171     -15.1173      2.00000
    172     -15.1032      2.00000
    173     -15.1032      2.00000
    174     -15.0770      2.00000
    175     -15.0202      2.00000
    176     -15.0162      2.00000
    177     -15.0162      2.00000
    178     -14.9946      2.00000
    179     -14.9946      2.00000
    180     -14.9877      2.00000
    181     -14.9741      2.00000
    182     -14.9741      2.00000
    183     -14.9726      2.00000
    184     -14.9359      2.00000
    185     -14.9023      2.00000
    186     -14.8945      2.00000
    187     -14.8945      2.00000
    188     -14.8777      2.00000
    189     -14.8777      2.00000
    190     -14.8637      2.00000
    191     -14.8008      2.00000
    192     -14.8008      2.00000
    193     -14.7882      2.00000
    194     -14.7161      2.00000
    195     -14.6203      2.00000
    196     -14.5820      2.00000
    197     -14.4971      2.00000
    198      -5.6005      2.00000
    199      -5.3389      2.00000
    200      -5.3389      2.00000
    201      -5.2100      2.00000
    202      -5.1666      2.00000
    203      -5.0122      2.00000
    204      -5.0122      2.00000
    205      -4.9879      2.00000
    206      -4.9616      2.00000
    207      -4.9616      2.00000
    208      -4.8585      2.00000
    209      -4.7765      2.00000
    210      -4.7765      2.00000
    211      -4.7159      2.00000
    212      -4.7159      2.00000
    213      -4.6864      2.00000
    214      -4.6310      2.00000
    215      -4.6310      2.00000
    216      -3.4009      2.00000
    217      -3.4009      2.00000
    218      -3.3945      2.00000
    219      -3.2855      2.00000
    220      -3.1338      2.00000
    221      -3.1338      2.00000
    222      -3.1305      2.00000
    223      -3.1149      2.00000
    224      -3.1149      2.00000
    225      -3.0836      2.00000
    226      -3.0225      2.00000
    227      -2.9843      2.00000
    228      -2.9843      2.00000
    229      -2.9815      2.00000
    230      -2.9720      2.00000
    231      -2.9720      2.00000
    232      -2.8880      2.00000
    233      -2.8759      2.00000
    234      -2.8759      2.00000
    235      -2.8572      2.00000
    236      -2.8335      2.00000
    237      -2.8335      2.00000
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    490       9.4236      0.00000
    491       9.4379      0.00000
    492       9.4463      0.00000
    493       9.4729      0.00000
    494       9.4957      0.00000
    495       9.5042      0.00000
    496       9.5177      0.00000
    497       9.5218      0.00000
    498       9.5399      0.00000
    499       9.5465      0.00000
    500       9.5644      0.00000
    501       9.5764      0.00000
    502       9.5827      0.00000
    503       9.5944      0.00000
    504       9.6257      0.00000
    505       9.6350      0.00000
    506       9.6524      0.00000
    507       9.6584      0.00000
    508       9.6730      0.00000
    509       9.6985      0.00000
    510       9.7150      0.00000
    511       9.7420      0.00000
    512       9.7947      0.00000
    513       9.8160      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
 12.350 -15.040   0.023  -0.067  -0.044  -0.028   0.084   0.055
-15.040  18.336  -0.029   0.085   0.055   0.036  -0.107  -0.070
  0.023  -0.029  -8.532   0.026   0.020  10.260  -0.034  -0.027
 -0.067   0.085   0.026  -8.610  -0.053  -0.034  10.364   0.071
 -0.044   0.055   0.020  -0.053  -8.564  -0.027   0.071  10.303
 -0.028   0.036  10.260  -0.034  -0.027 -12.186   0.046   0.036
  0.084  -0.107  -0.034  10.364   0.071   0.046 -12.326  -0.096
  0.055  -0.070  -0.027   0.071  10.303   0.036  -0.096 -12.244
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.084   0.253   0.167  -0.037   0.111   0.073
  0.522   0.138  -0.080   0.236   0.156  -0.020   0.061   0.040
 -0.084  -0.080   2.211  -0.036  -0.044   0.262  -0.036  -0.031
  0.253   0.236  -0.036   2.379   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.263  -0.031   0.081   0.307
 -0.037  -0.020   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.111   0.061  -0.036   0.378   0.081  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.47: real time    0.47
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3119.97980  3119.97980  3119.97980
  Ewald  -16633.90316-16633.91166-15277.94066    -0.00136     0.00175     0.00057
  Hartree  5686.09509  5686.08879  6406.39101    -0.00097     0.00042     0.00036
  E(xc)   -4017.14532 -4017.14548 -4012.25593    -0.00012     0.00000     0.00000
  Local   -2182.43257 -2182.42038 -4198.37324    -0.00029    -0.00205    -0.00098
  n-local -2152.71253 -2152.71194 -2169.22519     0.00134     0.00004    -0.00001
  augment  1156.32233  1156.32443  1158.76537     0.00091    -0.00001     0.00002
  Kinetic 14973.66280 14973.66158 14923.42155    -0.00055    -0.00021     0.00012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.13357   -50.13486   -49.23729    -0.00105    -0.00006     0.00009
  in kB     -49.02427   -49.02553   -48.14782    -0.00102    -0.00005     0.00009
  external pressure =      -48.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.939E+02 0.582E+01 0.896E+02   -.112E+03 0.340E+01 -.117E+03   0.178E+02 -.921E+01 0.272E+02   0.840E-04 0.782E-04 0.143E-04
   0.147E+03 0.105E+02 0.643E+02   -.166E+03 -.160E+01 -.917E+02   0.186E+02 -.890E+01 0.274E+02   0.395E-03 0.660E-04 -.206E-03
   0.923E+02 0.119E+01 0.129E+03   -.109E+03 0.853E+01 -.155E+03   0.171E+02 -.971E+01 0.264E+02   -.153E-03 0.914E-04 -.158E-03
   -.116E+03 -.910E+01 -.129E+03   0.132E+03 -.231E+01 0.155E+03   -.160E+02 0.114E+02 -.262E+02   -.383E-04 -.502E-03 0.856E-03
   -.922E+02 -.747E+01 -.686E+02   0.109E+03 -.239E+01 0.967E+02   -.173E+02 0.985E+01 -.280E+02   -.862E-03 -.173E-04 -.442E-03
   -.876E+02 -.229E+00 -.108E+03   0.104E+03 -.105E+02 0.135E+03   -.163E+02 0.107E+02 -.272E+02   0.320E-03 0.150E-03 -.505E-03
   -.520E+02 0.784E+02 0.896E+02   0.529E+02 -.984E+02 -.117E+03   -.926E+00 0.200E+02 0.272E+02   -.109E-03 0.336E-04 0.141E-04
   -.826E+02 0.122E+03 0.643E+02   0.842E+02 -.143E+03 -.917E+02   -.159E+01 0.206E+02 0.274E+02   -.255E-03 0.314E-03 -.206E-03
   -.472E+02 0.793E+02 0.129E+03   0.473E+02 -.990E+02 -.155E+03   -.161E+00 0.197E+02 0.264E+02   -.305E-05 -.179E-03 -.159E-03
   0.657E+02 -.956E+02 -.129E+03   -.638E+02 0.115E+03 0.155E+03   -.186E+01 -.196E+02 -.262E+02   0.455E-03 0.218E-03 0.855E-03
   0.526E+02 -.761E+02 -.686E+02   -.527E+02 0.960E+02 0.967E+02   0.121E+00 -.199E+02 -.280E+02   0.444E-03 -.736E-03 -.444E-03
   0.440E+02 -.757E+02 -.107E+03   -.429E+02 0.952E+02 0.135E+03   -.113E+01 -.195E+02 -.272E+02   -.288E-03 0.199E-03 -.509E-03
   -.419E+02 -.842E+02 0.896E+02   0.588E+02 0.950E+02 -.117E+03   -.169E+02 -.108E+02 0.272E+02   0.236E-04 -.114E-03 0.146E-04
   -.644E+02 -.133E+03 0.643E+02   0.814E+02 0.144E+03 -.917E+02   -.170E+02 -.117E+02 0.274E+02   -.142E-03 -.376E-03 -.204E-03
   -.451E+02 -.805E+02 0.129E+03   0.621E+02 0.905E+02 -.155E+03   -.170E+02 -.999E+01 0.264E+02   0.158E-03 0.874E-04 -.159E-03
   0.499E+02 0.105E+03 -.129E+03   -.678E+02 -.113E+03 0.155E+03   0.179E+02 0.818E+01 -.262E+02   -.415E-03 0.283E-03 0.857E-03
   0.396E+02 0.836E+02 -.686E+02   -.568E+02 -.936E+02 0.967E+02   0.172E+02 0.101E+02 -.280E+02   0.416E-03 0.754E-03 -.443E-03
   0.436E+02 0.759E+02 -.107E+03   -.610E+02 -.847E+02 0.135E+03   0.174E+02 0.877E+01 -.272E+02   -.272E-04 -.350E-03 -.509E-03
   -.974E+02 -.106E+02 0.711E+02   0.116E+03 0.204E+01 -.985E+02   -.185E+02 0.852E+01 0.274E+02   -.717E-03 0.839E-04 0.411E-03
   -.131E+03 -.157E+02 0.128E+03   0.148E+03 0.528E+01 -.154E+03   -.171E+02 0.104E+02 0.256E+02   0.111E-03 -.420E-03 -.543E-03
   -.937E+02 -.429E+01 0.107E+03   0.111E+03 -.517E+01 -.134E+03   -.175E+02 0.946E+01 0.267E+02   0.195E-03 0.692E-05 0.344E-03
   0.867E+02 -.257E+01 -.126E+03   -.103E+03 0.136E+02 0.152E+03   0.159E+02 -.110E+02 -.267E+02   -.164E-03 0.182E-03 -.136E-03
   0.152E+03 0.110E+02 -.744E+02   -.170E+03 -.130E+01 0.102E+03   0.180E+02 -.968E+01 -.278E+02   -.310E-03 -.191E-03 0.161E-04
   0.876E+02 0.175E+01 -.896E+02   -.104E+03 0.876E+01 0.117E+03   0.166E+02 -.105E+02 -.276E+02   -.275E-04 -.170E-03 -.353E-04
   0.579E+02 -.791E+02 0.711E+02   -.597E+02 0.994E+02 -.985E+02   0.187E+01 -.203E+02 0.274E+02   0.286E-03 -.666E-03 0.412E-03
   0.790E+02 -.105E+03 0.128E+03   -.786E+02 0.125E+03 -.154E+03   -.415E+00 -.200E+02 0.256E+02   0.306E-03 0.305E-03 -.540E-03
   0.506E+02 -.790E+02 0.107E+03   -.511E+02 0.989E+02 -.134E+03   0.538E+00 -.199E+02 0.267E+02   -.104E-03 0.164E-03 0.346E-03
   -.411E+02 0.763E+02 -.126E+03   0.395E+02 -.956E+02 0.152E+03   0.161E+01 0.193E+02 -.267E+02   -.761E-04 -.233E-03 -.135E-03
   -.857E+02 0.126E+03 -.744E+02   0.863E+02 -.147E+03 0.102E+03   -.631E+00 0.205E+02 -.278E+02   0.319E-03 -.169E-03 0.174E-04
   -.453E+02 0.749E+02 -.896E+02   0.445E+02 -.945E+02 0.117E+03   0.834E+00 0.196E+02 -.276E+02   0.161E-03 0.603E-04 -.349E-04
   0.396E+02 0.897E+02 0.711E+02   -.562E+02 -.101E+03 -.985E+02   0.166E+02 0.118E+02 0.274E+02   0.435E-03 0.581E-03 0.412E-03
   0.518E+02 0.121E+03 0.128E+03   -.694E+02 -.131E+03 -.154E+03   0.176E+02 0.966E+01 0.256E+02   -.418E-03 0.113E-03 -.541E-03
   0.431E+02 0.833E+02 0.107E+03   -.601E+02 -.937E+02 -.134E+03   0.169E+02 0.104E+02 0.267E+02   -.905E-04 -.172E-03 0.345E-03
   -.456E+02 -.738E+02 -.126E+03   0.631E+02 0.820E+02 0.152E+03   -.175E+02 -.826E+01 -.267E+02   0.238E-03 0.499E-04 -.135E-03
   -.666E+02 -.137E+03 -.744E+02   0.840E+02 0.148E+03 0.102E+03   -.174E+02 -.108E+02 -.278E+02   -.103E-04 0.361E-03 0.139E-04
   -.423E+02 -.767E+02 -.896E+02   0.596E+02 0.858E+02 0.117E+03   -.174E+02 -.907E+01 -.276E+02   -.132E-03 0.108E-03 -.351E-04
   -.638E+02 -.236E+02 -.173E+02   0.896E+02 0.427E+02 0.173E+02   -.258E+02 -.191E+02 0.325E-01   0.365E-03 0.365E-04 -.481E-03
   -.543E+02 -.177E+02 -.210E+01   0.781E+02 0.394E+02 0.214E+01   -.239E+02 -.218E+02 -.397E-01   0.573E-03 0.141E-02 -.123E-03
   -.631E+02 -.230E+02 0.180E+02   0.888E+02 0.421E+02 -.178E+02   -.257E+02 -.191E+02 -.266E+00   0.126E-03 -.238E-03 0.382E-03
   0.666E+02 0.218E+02 -.348E+02   -.924E+02 -.409E+02 0.349E+02   0.258E+02 0.191E+02 -.851E-01   -.391E-03 -.447E-03 -.309E-03
   0.677E+02 0.182E+02 0.357E+02   -.937E+02 -.371E+02 -.357E+02   0.259E+02 0.189E+02 -.116E-01   -.157E-03 -.868E-04 0.453E-03
   0.633E+02 0.240E+02 0.494E+00   -.891E+02 -.432E+02 -.445E+00   0.258E+02 0.192E+02 -.498E-01   0.112E-03 0.992E-04 0.773E-05
   0.524E+02 -.434E+02 -.173E+02   -.818E+02 0.562E+02 0.173E+02   0.294E+02 -.128E+02 0.326E-01   -.212E-03 0.298E-03 -.481E-03
   0.424E+02 -.382E+02 -.210E+01   -.732E+02 0.480E+02 0.214E+01   0.308E+02 -.979E+01 -.397E-01   -.151E-02 -.210E-03 -.121E-03
   0.515E+02 -.432E+02 0.180E+02   -.809E+02 0.559E+02 -.178E+02   0.294E+02 -.127E+02 -.266E+00   0.142E-03 0.230E-03 0.383E-03
   -.521E+02 0.468E+02 -.348E+02   0.816E+02 -.595E+02 0.349E+02   -.295E+02 0.128E+02 -.851E-01   0.580E-03 -.115E-03 -.309E-03
   -.496E+02 0.496E+02 0.357E+02   0.789E+02 -.626E+02 -.357E+02   -.293E+02 0.130E+02 -.116E-01   0.151E-03 -.884E-04 0.455E-03
   -.524E+02 0.428E+02 0.494E+00   0.819E+02 -.556E+02 -.445E+00   -.295E+02 0.127E+02 -.498E-01   -.141E-03 0.467E-04 0.839E-05
   0.114E+02 0.671E+02 -.173E+02   -.782E+01 -.989E+02 0.173E+02   -.362E+01 0.318E+02 0.326E-01   -.152E-03 -.333E-03 -.482E-03
   0.118E+02 0.558E+02 -.210E+01   -.492E+01 -.874E+02 0.214E+01   -.692E+01 0.316E+02 -.397E-01   0.936E-03 -.121E-02 -.123E-03
   0.116E+02 0.662E+02 0.180E+02   -.794E+01 -.980E+02 -.178E+02   -.369E+01 0.318E+02 -.266E+00   -.269E-03 0.100E-04 0.381E-03
   -.144E+02 -.685E+02 -.348E+02   0.108E+02 0.100E+03 0.349E+02   0.367E+01 -.319E+02 -.851E-01   -.191E-03 0.563E-03 -.310E-03
   -.181E+02 -.677E+02 0.357E+02   0.147E+02 0.997E+02 -.357E+02   0.340E+01 -.319E+02 -.116E-01   0.175E-05 0.175E-03 0.455E-03
   -.109E+02 -.668E+02 0.494E+00   0.714E+01 0.987E+02 -.445E+00   0.373E+01 -.319E+02 -.498E-01   0.289E-04 -.144E-03 0.702E-05
   -.861E+02 0.127E+02 -.153E+02   0.115E+03 0.209E+01 0.143E+02   -.286E+02 -.148E+02 0.955E+00   -.379E-04 0.792E-04 -.708E-03
   -.699E+02 -.815E+01 -.133E+01   0.958E+02 0.244E+02 0.958E+00   -.259E+02 -.162E+02 0.373E+00   0.807E-03 0.105E-03 0.339E-03
   -.855E+02 0.121E+02 0.224E+02   0.114E+03 0.277E+01 -.229E+02   -.285E+02 -.148E+02 0.472E+00   0.558E-04 0.194E-03 0.517E-03
   0.881E+02 -.175E+02 -.239E+02   -.117E+03 0.253E+01 0.222E+02   0.285E+02 0.149E+02 0.171E+01   0.156E-04 -.217E-03 -.606E-03
   0.903E+02 -.203E+02 0.300E+02   -.119E+03 0.542E+01 -.297E+02   0.287E+02 0.149E+02 -.255E+00   -.203E-03 -.401E-03 0.420E-03
   0.860E+02 -.134E+02 0.306E+01   -.114E+03 -.141E+01 -.375E+01   0.285E+02 0.148E+02 0.682E+00   -.146E-03 -.420E-04 -.129E-03
   0.320E+02 -.809E+02 -.153E+02   -.591E+02 0.982E+02 0.143E+02   0.271E+02 -.173E+02 0.955E+00   -.492E-04 -.714E-04 -.708E-03
   0.420E+02 -.564E+02 -.133E+01   -.690E+02 0.707E+02 0.958E+00   0.270E+02 -.143E+02 0.373E+00   -.494E-03 0.650E-03 0.340E-03
   0.323E+02 -.801E+02 0.224E+02   -.594E+02 0.973E+02 -.229E+02   0.271E+02 -.172E+02 0.472E+00   -.196E-03 -.471E-04 0.517E-03
   -.289E+02 0.850E+02 -.239E+02   0.561E+02 -.102E+03 0.222E+02   -.272E+02 0.172E+02 0.171E+01   0.178E-03 0.123E-03 -.607E-03
   -.276E+02 0.884E+02 0.300E+02   0.548E+02 -.106E+03 -.297E+02   -.272E+02 0.174E+02 -.255E+00   0.450E-03 0.244E-04 0.419E-03
   -.314E+02 0.812E+02 0.306E+01   0.585E+02 -.984E+02 -.375E+01   -.270E+02 0.173E+02 0.682E+00   0.107E-03 -.102E-03 -.128E-03
   0.541E+02 0.682E+02 -.153E+02   -.555E+02 -.100E+03 0.143E+02   0.145E+01 0.321E+02 0.955E+00   0.866E-04 -.659E-05 -.709E-03
   0.279E+02 0.646E+02 -.133E+01   -.268E+02 -.951E+02 0.959E+00   -.110E+01 0.305E+02 0.373E+00   -.316E-03 -.752E-03 0.340E-03
   0.532E+02 0.680E+02 0.224E+02   -.546E+02 -.100E+03 -.229E+02   0.138E+01 0.321E+02 0.472E+00   0.140E-03 -.147E-03 0.517E-03
   -.592E+02 -.675E+02 -.239E+02   0.605E+02 0.997E+02 0.222E+02   -.129E+01 -.321E+02 0.171E+01   -.194E-03 0.905E-04 -.606E-03
   -.627E+02 -.680E+02 0.300E+02   0.642E+02 0.100E+03 -.297E+02   -.145E+01 -.323E+02 -.255E+00   -.244E-03 0.375E-03 0.419E-03
   -.546E+02 -.678E+02 0.306E+01   0.560E+02 0.998E+02 -.375E+01   -.142E+01 -.320E+02 0.682E+00   0.360E-04 0.144E-03 -.128E-03
   -.318E-04 -.477E-03 0.797E+01   -.726E-04 0.512E-03 -.409E+02   0.104E-03 -.352E-04 0.329E+02   0.857E-06 0.680E-06 -.137E-02
   -.385E-03 -.266E-04 0.485E+02   0.380E-03 0.603E-05 -.813E+02   0.685E-05 0.184E-04 0.328E+02   0.118E-06 0.335E-06 0.280E-03
   -.171E-04 0.104E-02 -.439E+02   0.205E-04 -.106E-02 0.106E+02   -.214E-05 0.164E-04 0.334E+02   0.178E-05 0.334E-06 0.224E-02
   -.387E-03 0.631E-03 0.106E+03   0.413E-03 -.614E-03 -.139E+03   -.235E-04 -.170E-04 0.326E+02   0.940E-06 0.746E-07 0.346E-03
   0.273E-03 0.501E-03 0.293E+02   -.226E-03 -.526E-03 -.622E+02   -.479E-04 0.249E-04 0.329E+02   0.168E-06 -.952E-07 -.176E-03
   0.108E+03 0.478E+02 -.331E+02   -.106E+03 -.486E+02 0.327E+02   -.200E+01 0.767E+00 0.368E+00   0.580E-04 -.633E-03 -.111E-02
   0.145E+03 0.184E+03 -.103E+02   -.142E+03 -.182E+03 0.103E+02   -.302E+01 -.230E+01 -.227E-01   0.121E-03 0.189E-02 0.172E-04
   0.107E+03 0.472E+02 0.425E+02   -.105E+03 -.480E+02 -.420E+02   -.202E+01 0.760E+00 -.496E+00   0.864E-04 -.585E-03 0.844E-03
   -.116E+03 -.583E+02 -.815E+02   0.115E+03 0.591E+02 0.808E+02   0.185E+01 -.778E+00 0.749E+00   -.337E-03 -.800E-03 0.257E-03
   -.127E+03 -.646E+02 0.102E+03   0.125E+03 0.656E+02 -.101E+03   0.178E+01 -.102E+01 -.991E+00   -.351E-03 -.294E-03 0.275E-03
   -.108E+03 -.483E+02 0.490E+01   0.106E+03 0.490E+02 -.483E+01   0.196E+01 -.764E+00 -.748E-01   -.133E-03 0.360E-03 -.116E-04
   -.954E+02 0.695E+02 -.331E+02   0.950E+02 -.674E+02 0.327E+02   0.338E+00 -.212E+01 0.368E+00   0.519E-03 0.369E-03 -.111E-02
   -.232E+03 0.337E+02 -.103E+02   0.228E+03 -.322E+02 0.103E+02   0.350E+01 -.147E+01 -.227E-01   -.169E-02 -.853E-03 0.313E-04
   -.947E+02 0.695E+02 0.425E+02   0.943E+02 -.673E+02 -.420E+02   0.351E+00 -.213E+01 -.496E+00   0.461E-03 0.365E-03 0.845E-03
   0.109E+03 -.717E+02 -.815E+02   -.109E+03 0.697E+02 0.808E+02   -.254E+00 0.200E+01 0.749E+00   0.852E-03 0.104E-03 0.264E-03
   0.119E+03 -.774E+02 0.102E+03   -.119E+03 0.754E+02 -.101E+03   -.777E-02 0.206E+01 -.991E+00   0.425E-03 -.165E-03 0.272E-03
   0.955E+02 -.690E+02 0.490E+01   -.952E+02 0.669E+02 -.483E+01   -.317E+00 0.208E+01 -.748E-01   -.245E-03 -.292E-03 -.111E-04
   -.125E+02 -.117E+03 -.331E+02   0.109E+02 0.116E+03 0.327E+02   0.167E+01 0.135E+01 0.368E+00   -.570E-03 0.267E-03 -.111E-02
   0.868E+02 -.218E+03 -.103E+02   -.863E+02 0.214E+03 0.103E+02   -.476E+00 0.376E+01 -.227E-01   0.158E-02 -.104E-02 0.441E-04
   -.128E+02 -.117E+03 0.425E+02   0.112E+02 0.115E+03 -.420E+02   0.167E+01 0.137E+01 -.496E+00   -.547E-03 0.217E-03 0.841E-03
   0.772E+01 0.130E+03 -.815E+02   -.612E+01 -.129E+03 0.808E+02   -.160E+01 -.122E+01 0.749E+00   -.520E-03 0.692E-03 0.262E-03
   0.741E+01 0.142E+03 0.102E+03   -.563E+01 -.141E+03 -.101E+03   -.178E+01 -.103E+01 -.991E+00   -.747E-04 0.451E-03 0.267E-03
   0.120E+02 0.117E+03 0.490E+01   -.103E+02 -.116E+03 -.482E+01   -.164E+01 -.131E+01 -.748E-01   0.379E-03 -.677E-04 -.931E-05
   -.533E-03 -.431E-03 -.108E+03   0.531E-03 0.430E-03 0.107E+03   0.812E-05 0.287E-05 0.105E+01   -.441E-05 -.366E-05 0.180E-02
   0.122E-02 -.794E-03 0.236E+01   -.118E-02 0.760E-03 -.150E+01   -.343E-04 0.265E-04 -.866E+00   -.190E-05 0.645E-05 -.956E-03
   0.788E-03 0.922E-03 -.738E+02   -.769E-03 -.908E-03 0.736E+02   -.179E-04 -.150E-04 0.193E+00   0.219E-06 -.587E-06 -.634E-03
   -.452E-03 0.153E-03 -.143E+02   0.435E-03 -.153E-03 0.131E+02   0.170E-04 -.222E-05 0.123E+01   0.744E-06 0.228E-05 0.289E-03
   -.100E-02 -.970E-03 0.112E+03   0.979E-03 0.966E-03 -.112E+03   0.239E-04 0.343E-05 -.507E+00   0.277E-06 0.103E-06 0.975E-04
   -.141E-02 0.213E-03 0.316E+02   0.139E-02 -.183E-03 -.320E+02   0.198E-04 -.265E-04 0.424E+00   -.240E-05 -.234E-05 -.161E-03
   0.521E-03 -.496E-03 -.111E+03   -.501E-03 0.486E-03 0.110E+03   -.221E-04 0.841E-05 0.510E+00   0.629E-06 -.163E-05 0.504E-03
   -.229E-04 -.444E-03 0.110E+02   0.189E-04 0.436E-03 -.964E+01   0.170E-05 0.733E-05 -.131E+01   0.336E-05 0.168E-05 -.289E-03
   -.158E-02 -.547E-03 -.318E+02   0.154E-02 0.545E-03 0.322E+02   0.360E-04 0.132E-05 -.370E+00   0.934E-06 0.450E-06 0.429E-04
   0.324E-03 0.263E-03 0.221E+00   -.306E-03 -.273E-03 -.104E+01   -.152E-04 0.894E-05 0.818E+00   0.504E-06 -.374E-06 0.112E-03
   -.844E-03 -.220E-03 0.105E+03   0.828E-03 0.221E-03 -.104E+03   0.121E-04 -.228E-05 -.116E+01   0.363E-05 0.671E-06 -.154E-02
   0.160E-02 -.358E-03 0.724E+02   -.157E-02 0.334E-03 -.723E+02   -.237E-04 0.230E-04 -.139E+00   0.991E-07 0.246E-05 0.955E-03
   0.936E+01 0.415E+02 -.141E+02   -.104E+02 -.407E+02 0.140E+02   0.996E+00 -.796E+00 0.129E+00   -.835E-04 0.105E-03 -.272E-03
   0.388E+02 0.295E+02 -.202E+01   -.410E+02 -.289E+02 0.220E+01   0.217E+01 -.592E+00 -.176E+00   0.562E-03 -.525E-03 0.288E-04
   0.967E+01 0.412E+02 0.178E+02   -.107E+02 -.404E+02 -.174E+02   0.103E+01 -.823E+00 -.367E+00   -.936E-04 0.132E-03 0.111E-03
   -.149E+02 -.455E+02 -.253E+02   0.158E+02 0.447E+02 0.251E+02   -.960E+00 0.761E+00 0.194E+00   -.253E-03 -.435E-04 0.329E-03
   -.161E+02 -.476E+02 0.283E+02   0.170E+02 0.468E+02 -.278E+02   -.923E+00 0.841E+00 -.544E+00   -.311E-03 -.286E-03 -.209E-03
   -.958E+01 -.416E+02 0.137E+01   0.106E+02 0.408E+02 -.123E+01   -.101E+01 0.744E+00 -.143E+00   0.637E-04 -.692E-05 -.820E-04
   -.406E+02 -.126E+02 -.141E+02   0.404E+02 0.114E+02 0.140E+02   0.192E+00 0.126E+01 0.129E+00   -.486E-04 -.124E-03 -.272E-03
   -.449E+02 0.189E+02 -.202E+01   0.455E+02 -.210E+02 0.220E+01   -.572E+00 0.218E+01 -.176E+00   0.171E-03 0.754E-03 0.292E-04
   -.406E+02 -.123E+02 0.178E+02   0.404E+02 0.110E+02 -.174E+02   0.200E+00 0.130E+01 -.367E+00   -.678E-04 -.146E-03 0.109E-03
   0.468E+02 0.986E+01 -.253E+02   -.466E+02 -.865E+01 0.251E+02   -.179E+00 -.121E+01 0.194E+00   0.163E-03 -.198E-03 0.330E-03
   0.493E+02 0.985E+01 0.283E+02   -.490E+02 -.863E+01 -.278E+02   -.267E+00 -.122E+01 -.544E+00   0.401E-03 -.127E-03 -.208E-03
   0.408E+02 0.125E+02 0.137E+01   -.407E+02 -.112E+02 -.123E+01   -.137E+00 -.125E+01 -.143E+00   -.258E-04 0.596E-04 -.818E-04
   0.312E+02 -.288E+02 -.141E+02   -.300E+02 0.293E+02 0.140E+02   -.119E+01 -.464E+00 0.129E+00   0.129E-03 0.191E-04 -.271E-03
   0.612E+01 -.483E+02 -.202E+01   -.452E+01 0.499E+02 0.220E+01   -.160E+01 -.158E+01 -.176E+00   -.733E-03 -.228E-03 0.290E-04
   0.309E+02 -.290E+02 0.178E+02   -.297E+02 0.295E+02 -.174E+02   -.122E+01 -.476E+00 -.367E+00   0.160E-03 0.139E-04 0.111E-03
   -.319E+02 0.356E+02 -.253E+02   0.308E+02 -.361E+02 0.251E+02   0.114E+01 0.451E+00 0.194E+00   0.901E-04 0.239E-03 0.329E-03
   -.332E+02 0.378E+02 0.283E+02   0.320E+02 -.382E+02 -.278E+02   0.119E+01 0.379E+00 -.544E+00   -.920E-04 0.411E-03 -.208E-03
   -.312E+02 0.291E+02 0.137E+01   0.301E+02 -.296E+02 -.123E+01   0.115E+01 0.506E+00 -.143E+00   -.379E-04 -.517E-04 -.815E-04
   -.483E-04 0.161E-03 -.956E+02   0.407E-04 -.163E-03 0.103E+03   0.703E-05 0.249E-06 -.787E+01   0.250E-06 -.133E-07 0.245E-03
   -.245E-04 0.103E-03 -.654E+02   0.194E-04 -.105E-03 0.733E+02   0.760E-05 0.253E-05 -.786E+01   0.155E-06 -.304E-07 0.594E-04
   0.629E-04 0.855E-04 -.763E+02   -.778E-04 -.890E-04 0.842E+02   0.144E-04 0.383E-05 -.786E+01   0.124E-06 0.641E-07 -.491E-04
   -.111E-03 -.307E-04 -.788E+02   0.134E-03 0.338E-04 0.866E+02   -.245E-04 -.265E-05 -.787E+01   0.173E-06 0.830E-07 -.206E-03
   -.325E-04 -.973E-04 -.732E+02   0.415E-04 0.110E-03 0.811E+02   -.759E-05 -.134E-04 -.785E+01   0.544E-08 0.131E-07 0.230E-04
 -----------------------------------------------------------------------------------------------
   0.603E-04 -.322E-03 -.123E+03   -.181E-12 -.436E-12 0.341E-12   -.129E-03 0.330E-03 0.123E+03   -.188E-05 -.597E-05 0.336E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82973      0.67702      0.42540         0.001188     -0.001220      0.003541
      2.64093      0.64765      7.34976         0.007843      0.000255     -0.000418
      2.84533      0.69148     14.24262         0.000875     -0.000086     -0.002054
      1.80276      7.52011      6.40223        -0.002953     -0.002198      0.003516
      1.87120      7.57679     13.28066        -0.003147     -0.002573      0.002521
      1.87138      7.54563     20.20348         0.000788      0.000140     -0.001245
      7.55099      2.11210      0.42541         0.000470      0.001643      0.003548
      7.67082      1.96329      7.34976        -0.004144      0.006663     -0.000416
      7.53066      2.11838     14.24262        -0.000364      0.000800     -0.002054
     -2.63791      6.07360      6.40223         0.003388     -0.001469      0.003505
     -2.72122      6.10453     13.28066         0.003802     -0.001438      0.002532
     -2.69432      6.12025     20.20348        -0.000519      0.000620     -0.001235
      3.94752      5.48329      0.42540        -0.001656     -0.000415      0.003550
      4.01649      5.66147      7.34976        -0.003708     -0.006923     -0.000413
      3.95226      5.46255     14.24262        -0.000512     -0.000717     -0.002047
      0.83514      2.95112      6.40223        -0.000425      0.003662      0.003510
      0.85001      2.86351     13.28066        -0.000656      0.004011      0.002529
      0.82295      2.87893     20.20348        -0.000277     -0.000762     -0.001234
      1.95093      7.62012      3.90016         0.002408     -0.000102     -0.001660
      1.85901      7.55688     10.77574        -0.000278     -0.001633     -0.001331
      1.93506      7.58920     17.70178        -0.000152     -0.000573     -0.000693
      2.91397      0.74031      2.92546        -0.000699     -0.000409      0.001093
      2.67177      0.67468      9.81296        -0.002938     -0.005323     -0.003001
      2.89436      0.72230     16.74460        -0.000807     -0.002402     -0.003586
     -2.79861      6.15192      3.90016        -0.001113      0.002150     -0.001671
     -2.69787      6.10392     10.77573         0.001560      0.000550     -0.001303
     -2.76390      6.15363     17.70179         0.000568      0.000154     -0.000696
      7.45404      2.15342      2.92546         0.000704     -0.000404      0.001104
      7.63199      1.97648      9.81296         0.006072      0.000122     -0.003004
      7.47945      2.14544     16.74460         0.002486      0.000499     -0.003585
      0.84767      2.77278      3.90016        -0.001310     -0.002048     -0.001672
      0.83886      2.88402     10.77574        -0.001271      0.001062     -0.001322
      0.82883      2.80200     17.70178        -0.000419      0.000413     -0.000699
      3.96022      5.37868      2.92546        -0.000001      0.000815      0.001110
      4.02448      5.62125      9.81296        -0.003142      0.005200     -0.003014
      3.95442      5.40468     16.74460        -0.001669      0.001906     -0.003577
     -0.84398      4.02147      1.67861         0.004130      0.000855      0.000608
     -0.80444      3.96283      8.58388        -0.005903      0.003231     -0.000919
     -0.84472      4.02334     15.48908         0.003081      0.000637     -0.001349
      5.63196      4.22690      5.15912         0.000254     -0.000306     -0.000765
      5.63518      4.22081     12.00644         0.000335      0.000468      0.001702
      5.62256      4.24467     18.94984        -0.000602     -0.001260     -0.000346
      1.71537      5.53076      1.67861        -0.002799      0.003143      0.000608
      1.74639      5.59432      8.58388         0.000172     -0.006735     -0.000920
      1.71413      5.52918     15.48907        -0.002098      0.002355     -0.001350
      3.07557      2.76398      5.15912         0.000142      0.000365     -0.000766
      3.07924      2.76980     12.00644        -0.000588      0.000054      0.001699
      3.06488      2.74695     18.94984         0.001395      0.000109     -0.000344
     -0.87140      6.99258      1.67861        -0.001324     -0.004001      0.000605
     -0.94195      6.98766      8.58388         0.005753      0.003498     -0.000924
     -0.86941      6.99230     15.48908        -0.000990     -0.002991     -0.001349
      5.62070      1.28153      5.15912        -0.000395     -0.000067     -0.000765
      5.61382      1.28180     12.00644         0.000242     -0.000543      0.001701
      5.64080      1.28079     18.94984        -0.000789      0.001154     -0.000347
      5.02682      1.02838      1.62106        -0.000234     -0.002361     -0.000401
      4.84082      1.04818      8.55971         0.001127      0.001645      0.005361
      5.02412      1.03023     15.45599        -0.000664     -0.001382      0.000885
     -0.27082      7.24436      5.05268         0.003924      0.001243     -0.005016
     -0.28491      7.24527     12.02865         0.000713     -0.000579      0.000483
     -0.25084      7.24254     18.90846         0.000962     -0.000446     -0.000545
      6.14815      3.83916      1.62105         0.002162      0.000981     -0.000400
      6.22400      3.66818      8.55971        -0.002012      0.000160      0.005366
      6.14789      3.83590     15.45599         0.001538      0.000111      0.000885
     -1.36231      4.41569      5.05267        -0.003027      0.002776     -0.005019
     -1.35605      4.40305     12.02866         0.000157      0.000892      0.000489
     -1.37073      4.43392     18.90845        -0.000089      0.001050     -0.000551
      3.15328      3.40487      1.62106        -0.001928      0.001376     -0.000401
      3.26342      3.55605      8.55971         0.000854     -0.001838      0.005369
      3.15623      3.40628     15.45599        -0.000864      0.001287      0.000885
      1.63312      4.88477      5.05267        -0.000891     -0.004019     -0.005021
      1.64095      4.89652     12.02865        -0.000850     -0.000325      0.000482
      1.62155      4.86837     18.90845        -0.000864     -0.000601     -0.000549
     -4.77608      8.27241      1.91439         0.000001      0.000000     -0.004664
     -4.77608      8.27241     15.70402         0.000002     -0.000002      0.001647
      9.55215      0.00000      5.30722         0.000004     -0.000002      0.010694
      9.55215      0.00000     12.37066         0.000003     -0.000000      0.002884
      9.55215      0.00000     19.17507        -0.000000     -0.000001     -0.001355
      1.19436      2.07108      1.63200         0.000535     -0.001918     -0.001710
      1.29356      2.36558      8.58091         0.000094      0.006417      0.000888
      1.19966      2.07546     15.49668         0.000649     -0.001589      0.001128
      3.58411      6.21478      5.05230        -0.001092     -0.002078     -0.001778
      3.58347      6.24762     12.07539        -0.001799     -0.000020      0.003699
      3.58006      6.20174     18.93014        -0.001113      0.000468      0.000256
      2.38530      8.27121      1.63200         0.001396      0.001427     -0.001707
      2.08064      8.20987      8.58091        -0.005611     -0.003123      0.000890
      7.15494      0.00120     15.49668         0.001049      0.001360      0.001125
     -2.39814      8.26896      5.05230         0.002346      0.000087     -0.001779
     -2.42626      8.25198     12.07538         0.000919     -0.001551      0.003700
     -2.38482      8.27197     18.93014         0.000151     -0.001197      0.000254
     -3.57965      6.20253      1.63200        -0.001930      0.000495     -0.001711
     -3.37420      5.96936      8.58091         0.005509     -0.003290      0.000894
      5.97365      6.19575     15.49668        -0.001699      0.000234      0.001126
     -1.18598      2.06108      5.05230        -0.001257      0.001981     -0.001779
     -1.15722      2.04522     12.07539         0.000885      0.001569      0.003701
     -1.19525      2.07111     18.93014         0.000962      0.000731      0.000257
     -0.00000      5.51494      6.78708         0.000003     -0.000001      0.000014
      0.00000      5.51494     13.80098         0.000002     -0.000001     -0.003036
     -0.00000      5.51494     20.65552         0.000002     -0.000002     -0.000679
      4.77608      2.75747      6.79645         0.000001     -0.000000     -0.000589
      4.77608      2.75747     13.76400        -0.000000     -0.000000      0.000813
      4.77608      2.75747     20.63397        -0.000001      0.000002      0.001905
      4.77608      2.75747      3.35943        -0.000001     -0.000003      0.001608
      4.77608      2.75747     10.34953         0.000002      0.000001      0.004405
      4.77608      2.75747     17.22414        -0.000001      0.000000     -0.001889
     -0.00000      5.51494      3.32922         0.000003     -0.000002      0.001018
     -0.00000      5.51494     10.34392         0.000000     -0.000001     -0.003022
     -0.00000      5.51494     17.20399         0.000002      0.000002      0.000643
      3.67162      0.25262      1.65758        -0.001304      0.002713     -0.003710
      3.49779      0.23218      8.57689        -0.001702     -0.004317     -0.000585
      3.66974      0.25206     15.48709        -0.000056      0.001295      0.001822
      1.08187      8.02295      5.11707        -0.010040     -0.002504     -0.000861
      1.06900      8.02243     12.03611        -0.006827     -0.002888      0.001168
      1.10311      8.02195     18.94103        -0.000168     -0.002865     -0.000308
      7.49758      3.05340      1.65758        -0.001691     -0.002488     -0.003721
      7.60219      2.91308      8.57689         0.004605      0.000683     -0.000588
      7.49900      3.05206     15.48709        -0.001094     -0.000691      0.001815
     -2.71293      5.19787      5.11707         0.007185     -0.007456     -0.000837
     -2.70605      5.18697     12.03611         0.005919     -0.004437      0.001125
     -2.72269      5.21676     18.94103         0.002559      0.001281     -0.000311
      3.15904      4.96639      1.65758         0.002985     -0.000216     -0.003726
      3.22826      5.12714      8.57689        -0.002946      0.003737     -0.000602
      3.15950      4.96829     15.48709         0.001158     -0.000624      0.001803
      1.63106      3.32401      5.11707         0.002867      0.009950     -0.000838
      1.63705      3.33542     12.03611         0.000900      0.007348      0.001149
      1.61958      3.30612     18.94103        -0.002388      0.001580     -0.000308
      9.55215      0.00000      6.28268         0.000000     -0.000001      0.005144
      9.55215      0.00000     13.35045         0.000003      0.000001     -0.001521
      9.55215      0.00000     20.15340         0.000000      0.000000     -0.000807
     -4.77607      8.27241      2.89225        -0.000001      0.000001      0.000363
      0.00000      0.00000     16.68304         0.000002     -0.000001     -0.002724
 -----------------------------------------------------------------------------------
    total drift:                               -0.000071      0.000002      0.004667


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85177795 eV

  energy  without entropy=     -926.85177795  energy(sigma->0) =     -926.85177795
 
 d Force = 0.5799196E-04[ 0.501E-04, 0.659E-04]  d Energy = 0.5779577E-04 0.196E-06
 d Force =-0.3493570E+00[-0.350E+00,-0.349E+00]  d Ewald  =-0.3493570E+00-0.428E-08


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000058  1 .order   -0.000058   -0.000066   -0.000050
  (g-gl).g = 0.689E-04      g.g   = 0.669E-04  gl.gl    = 0.115E-03
 g(Force)  = 0.669E-04   g(Stress)= 0.000E+00 ortho     =-0.201E-05
 gamma     =   0.60172
 trial     =   1.00325
 opt step  =   4.01299  (harmonic =   4.16838) maximal distance =0.00115270
 next E    =  -926.851857   (d E  =  -0.00014)


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


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60882.69 KBytes
  max/ min on nodes  :       5700.39       4746.59

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    7.21: real time    7.24


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.58: real time    1.59
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    1.70

 eigenvalue-minimisations  :  4518
 total energy-change (2. order) : 0.1122577E-03  (-0.8148935E-02)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1712076 magnetization 

 Broyden mixing:
  rms(total) = 0.75750E-02    rms(broyden)= 0.75455E-02
  rms(prec ) = 0.77197E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.24751404
  -Hartree energ DENC   =    -17779.64926695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21168676
  PAW double counting   =    101196.70705125  -101190.82519407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.97268252
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85166602 eV

  energy without entropy =     -926.85166602  energy(sigma->0) =     -926.85166602


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.11

 eigenvalue-minimisations  :  4106
 total energy-change (2. order) :-0.2138246E-03  (-0.2605204E-03)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1711087 magnetization 

 Broyden mixing:
  rms(total) = 0.28484E-02    rms(broyden)= 0.28377E-02
  rms(prec ) = 0.29954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9780
  0.9780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.24751404
  -Hartree energ DENC   =    -17779.62912807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21062367
  PAW double counting   =    101193.45486172  -101187.57176936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.99320732
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85187984 eV

  energy without entropy =     -926.85187984  energy(sigma->0) =     -926.85187984


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.95: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.36

 eigenvalue-minimisations  :  5261
 total energy-change (2. order) : 0.2254534E-04  (-0.8222798E-05)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1710198 magnetization 

 Broyden mixing:
  rms(total) = 0.17869E-02    rms(broyden)= 0.17852E-02
  rms(prec ) = 0.18862E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6234
  1.0630  2.1837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.24751404
  -Hartree energ DENC   =    -17779.62947217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21063400
  PAW double counting   =    101192.77106032  -101186.88662037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.99419860
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85185730 eV

  energy without entropy =     -926.85185730  energy(sigma->0) =     -926.85185730


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




----------------------------------------- Iteration    5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4265
 total energy-change (2. order) : 0.2732384E-05  (-0.6035255E-05)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1709073 magnetization 

 Broyden mixing:
  rms(total) = 0.67042E-03    rms(broyden)= 0.66947E-03
  rms(prec ) = 0.71255E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2913
  2.1465  0.9833  0.7439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.24751404
  -Hartree energ DENC   =    -17779.63713796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21091415
  PAW double counting   =    101191.76221107  -101185.87573141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.98884994
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85185456 eV

  energy without entropy =     -926.85185456  energy(sigma->0) =     -926.85185456


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.59: real time    0.59
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    1.00

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1502252E-05  (-0.3324159E-06)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1708920 magnetization 

 Broyden mixing:
  rms(total) = 0.38833E-03    rms(broyden)= 0.38827E-03
  rms(prec ) = 0.41296E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4260
  2.2299  0.9249  1.2746  1.2746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.24751404
  -Hartree energ DENC   =    -17779.63589825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21084555
  PAW double counting   =    101191.68627048  -101185.79969041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.99011997
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85185306 eV

  energy without entropy =     -926.85185306  energy(sigma->0) =     -926.85185306


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




----------------------------------------- Iteration    5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  4063
 total energy-change (2. order) :-0.1132867E-06  (-0.5739818E-06)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1708920 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48544.24751404
  -Hartree energ DENC   =    -17779.63362303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21071436
  PAW double counting   =    101191.50335224  -101185.61644869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.99258757
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85185317 eV

  energy without entropy =     -926.85185317  energy(sigma->0) =     -926.85185317


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.3414       2 -71.9368       3 -71.3743       4 -71.6676       5 -71.5104
       6 -71.2537       7 -71.3414       8 -71.9368       9 -71.3743      10 -71.6676
      11 -71.5104      12 -71.2537      13 -71.3414      14 -71.9368      15 -71.3743
      16 -71.6676      17 -71.5104      18 -71.2537      19 -71.5721      20 -71.6673
      21 -71.2769      22 -71.3878      23 -71.9105      24 -71.2950      25 -71.5721
      26 -71.6672      27 -71.2769      28 -71.3878      29 -71.9105      30 -71.2950
      31 -71.5721      32 -71.6672      33 -71.2769      34 -71.3878      35 -71.9105
      36 -71.2950      37 -71.5964      38 -72.1805      39 -71.5725      40 -71.8469
      41 -71.8212      42 -71.4940      43 -71.5964      44 -72.1804      45 -71.5725
      46 -71.8469      47 -71.8212      48 -71.4940      49 -71.5964      50 -72.1805
      51 -71.5725      52 -71.8469      53 -71.8212      54 -71.4940      55 -71.5642
      56 -72.2889      57 -71.5428      58 -71.8086      59 -71.7744      60 -71.4722
      61 -71.5642      62 -72.2889      63 -71.5428      64 -71.8086      65 -71.7744
      66 -71.4722      67 -71.5642      68 -72.2889      69 -71.5428      70 -71.8086
      71 -71.7744      72 -71.4722      73 -71.0489      74 -71.0206      75 -71.4113
      76 -71.1697      77 -70.9491      78 -44.4586      79 -45.3062      80 -44.4253
      81 -44.6767      82 -44.6034      83 -44.3535      84 -44.4586      85 -45.3062
      86 -44.4253      87 -44.6767      88 -44.6034      89 -44.3535      90 -44.4586
      91 -45.3062      92 -44.4253      93 -44.6767      94 -44.6034      95 -44.3535
      96 -45.2026      97 -44.8216      98 -44.7195      99 -45.1457     100 -44.7702
     101 -44.6101     102 -44.8898     103 -45.2073     104 -44.6936     105 -44.7529
     106 -45.1282     107 -44.6199     108 -86.4082     109 -87.0114     110 -86.3822
     111 -86.6536     112 -86.6203     113 -86.3098     114 -86.4082     115 -87.0114
     116 -86.3822     117 -86.6536     118 -86.6203     119 -86.3098     120 -86.4082
     121 -87.0114     122 -86.3822     123 -86.6536     124 -86.6203     125 -86.3098
     126 -36.2584     127 -35.8168     128 -35.6769     129 -35.7822     130 -35.7297
 
 
 
 E-fermi :   2.2417     XC(G=0):  -9.9336     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4386      2.00000
      2     -36.4379      2.00000
      3     -36.4379      2.00000
      4     -36.3272      2.00000
      5     -36.3099      2.00000
      6     -36.2711      2.00000
      7     -36.2425      2.00000
      8     -35.9974      2.00000
      9     -35.9360      2.00000
     10     -35.8883      2.00000
     11     -35.8789      2.00000
     12     -35.8282      2.00000
     13     -35.8053      2.00000
     14     -35.8047      2.00000
     15     -35.8023      2.00000
     16     -35.8023      2.00000
     17     -35.7382      2.00000
     18     -35.7330      2.00000
     19     -35.7301      2.00000
     20     -35.7295      2.00000
     21     -35.7295      2.00000
     22     -35.5839      2.00000
     23     -35.5811      2.00000
     24     -35.5811      2.00000
     25     -35.5517      2.00000
     26     -35.5490      2.00000
     27     -35.5490      2.00000
     28     -35.4795      2.00000
     29     -35.4768      2.00000
     30     -35.4768      2.00000
     31     -18.6709      2.00000
     32     -18.6709      2.00000
     33     -18.6559      2.00000
     34     -18.4132      2.00000
     35     -18.3625      2.00000
     36     -18.3625      2.00000
     37     -18.3616      2.00000
     38     -18.2927      2.00000
     39     -18.2927      2.00000
     40     -18.1386      2.00000
     41     -18.1125      2.00000
     42     -18.0835      2.00000
     43     -18.0835      2.00000
     44     -18.0536      2.00000
     45     -18.0536      2.00000
     46     -18.0075      2.00000
     47     -17.9259      2.00000
     48     -17.9259      2.00000
     49     -17.7999      2.00000
     50     -17.7411      2.00000
     51     -17.7328      2.00000
     52     -17.7328      2.00000
     53     -17.5998      2.00000
     54     -17.5746      2.00000
     55     -17.5388      2.00000
     56     -17.5323      2.00000
     57     -17.5323      2.00000
     58     -17.4860      2.00000
     59     -17.4860      2.00000
     60     -17.4334      2.00000
     61     -17.4334      2.00000
     62     -17.3932      2.00000
     63     -17.3932      2.00000
     64     -17.3410      2.00000
     65     -17.2876      2.00000
     66     -17.2875      2.00000
     67     -17.2875      2.00000
     68     -17.2473      2.00000
     69     -17.2473      2.00000
     70     -17.2433      2.00000
     71     -17.2325      2.00000
     72     -17.1964      2.00000
     73     -17.1506      2.00000
     74     -17.1230      2.00000
     75     -17.1148      2.00000
     76     -17.1148      2.00000
     77     -17.0915      2.00000
     78     -17.0885      2.00000
     79     -17.0885      2.00000
     80     -17.0481      2.00000
     81     -17.0480      2.00000
     82     -17.0465      2.00000
     83     -17.0184      2.00000
     84     -17.0184      2.00000
     85     -17.0006      2.00000
     86     -17.0006      2.00000
     87     -16.9909      2.00000
     88     -16.9843      2.00000
     89     -16.9843      2.00000
     90     -16.9516      2.00000
     91     -16.9370      2.00000
     92     -16.9370      2.00000
     93     -16.9303      2.00000
     94     -16.9202      2.00000
     95     -16.9018      2.00000
     96     -16.9018      2.00000
     97     -16.8847      2.00000
     98     -16.8847      2.00000
     99     -16.8721      2.00000
    100     -16.8656      2.00000
    101     -16.8590      2.00000
    102     -16.8590      2.00000
    103     -16.8268      2.00000
    104     -16.8268      2.00000
    105     -16.8098      2.00000
    106     -16.8098      2.00000
    107     -16.8083      2.00000
    108     -16.7901      2.00000
    109     -16.7737      2.00000
    110     -16.7664      2.00000
    111     -16.7664      2.00000
    112     -16.7368      2.00000
    113     -16.7298      2.00000
    114     -16.7298      2.00000
    115     -16.7231      2.00000
    116     -16.7143      2.00000
    117     -16.7143      2.00000
    118     -16.7040      2.00000
    119     -16.7040      2.00000
    120     -16.6801      2.00000
    121     -16.6801      2.00000
    122     -16.6436      2.00000
    123     -16.6436      2.00000
    124     -16.6196      2.00000
    125     -16.6140      2.00000
    126     -16.6024      2.00000
    127     -16.6024      2.00000
    128     -16.5878      2.00000
    129     -16.5878      2.00000
    130     -16.5848      2.00000
    131     -16.5085      2.00000
    132     -16.5085      2.00000
    133     -16.4890      2.00000
    134     -16.4698      2.00000
    135     -16.4698      2.00000
    136     -16.4438      2.00000
    137     -16.3886      2.00000
    138     -16.3886      2.00000
    139     -15.8237      2.00000
    140     -15.8237      2.00000
    141     -15.8013      2.00000
    142     -15.7084      2.00000
    143     -15.7084      2.00000
    144     -15.6832      2.00000
    145     -15.5055      2.00000
    146     -15.5055      2.00000
    147     -15.5030      2.00000
    148     -15.4591      2.00000
    149     -15.4369      2.00000
    150     -15.4369      2.00000
    151     -15.4206      2.00000
    152     -15.4137      2.00000
    153     -15.4137      2.00000
    154     -15.3396      2.00000
    155     -15.3294      2.00000
    156     -15.3294      2.00000
    157     -15.2783      2.00000
    158     -15.2660      2.00000
    159     -15.2660      2.00000
    160     -15.2358      2.00000
    161     -15.2335      2.00000
    162     -15.2335      2.00000
    163     -15.2298      2.00000
    164     -15.2021      2.00000
    165     -15.2021      2.00000
    166     -15.1849      2.00000
    167     -15.1814      2.00000
    168     -15.1814      2.00000
    169     -15.1376      2.00000
    170     -15.1376      2.00000
    171     -15.1166      2.00000
    172     -15.1030      2.00000
    173     -15.1030      2.00000
    174     -15.0768      2.00000
    175     -15.0203      2.00000
    176     -15.0162      2.00000
    177     -15.0162      2.00000
    178     -14.9946      2.00000
    179     -14.9946      2.00000
    180     -14.9876      2.00000
    181     -14.9742      2.00000
    182     -14.9741      2.00000
    183     -14.9728      2.00000
    184     -14.9359      2.00000
    185     -14.9019      2.00000
    186     -14.8949      2.00000
    187     -14.8949      2.00000
    188     -14.8778      2.00000
    189     -14.8778      2.00000
    190     -14.8637      2.00000
    191     -14.8009      2.00000
    192     -14.8009      2.00000
    193     -14.7883      2.00000
    194     -14.7167      2.00000
    195     -14.6205      2.00000
    196     -14.5828      2.00000
    197     -14.4975      2.00000
    198      -5.6018      2.00000
    199      -5.3400      2.00000
    200      -5.3400      2.00000
    201      -5.2102      2.00000
    202      -5.1669      2.00000
    203      -5.0123      2.00000
    204      -5.0123      2.00000
    205      -4.9879      2.00000
    206      -4.9617      2.00000
    207      -4.9617      2.00000
    208      -4.8582      2.00000
    209      -4.7763      2.00000
    210      -4.7763      2.00000
    211      -4.7157      2.00000
    212      -4.7157      2.00000
    213      -4.6863      2.00000
    214      -4.6310      2.00000
    215      -4.6310      2.00000
    216      -3.4016      2.00000
    217      -3.4016      2.00000
    218      -3.3951      2.00000
    219      -3.2865      2.00000
    220      -3.1339      2.00000
    221      -3.1339      2.00000
    222      -3.1303      2.00000
    223      -3.1154      2.00000
    224      -3.1154      2.00000
    225      -3.0840      2.00000
    226      -3.0224      2.00000
    227      -2.9849      2.00000
    228      -2.9849      2.00000
    229      -2.9812      2.00000
    230      -2.9722      2.00000
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    482       9.3062      0.00000
    483       9.3155      0.00000
    484       9.3296      0.00000
    485       9.3549      0.00000
    486       9.3607      0.00000
    487       9.3729      0.00000
    488       9.3858      0.00000
    489       9.4103      0.00000
    490       9.4191      0.00000
    491       9.4363      0.00000
    492       9.4450      0.00000
    493       9.4716      0.00000
    494       9.4937      0.00000
    495       9.5031      0.00000
    496       9.5146      0.00000
    497       9.5194      0.00000
    498       9.5354      0.00000
    499       9.5404      0.00000
    500       9.5628      0.00000
    501       9.5692      0.00000
    502       9.5779      0.00000
    503       9.5906      0.00000
    504       9.6186      0.00000
    505       9.6238      0.00000
    506       9.6431      0.00000
    507       9.6526      0.00000
    508       9.6599      0.00000
    509       9.6762      0.00000
    510       9.6962      0.00000
    511       9.7229      0.00000
    512       9.7375      0.00000
    513       9.7879      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
 12.350 -15.040   0.023  -0.067  -0.044  -0.028   0.084   0.055
-15.040  18.337  -0.029   0.085   0.056   0.036  -0.107  -0.070
  0.023  -0.029  -8.532   0.026   0.020  10.260  -0.034  -0.027
 -0.067   0.085   0.026  -8.610  -0.053  -0.034  10.363   0.071
 -0.044   0.056   0.020  -0.053  -8.564  -0.027   0.071  10.303
 -0.028   0.036  10.260  -0.034  -0.027 -12.186   0.046   0.036
  0.084  -0.107  -0.034  10.363   0.071   0.046 -12.326  -0.096
  0.055  -0.070  -0.027   0.071  10.303   0.036  -0.096 -12.244
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.084   0.253   0.167  -0.037   0.111   0.073
  0.522   0.138  -0.080   0.236   0.156  -0.020   0.061   0.040
 -0.084  -0.080   2.211  -0.037  -0.044   0.262  -0.036  -0.031
  0.253   0.236  -0.037   2.379   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.263  -0.031   0.081   0.307
 -0.037  -0.020   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.111   0.061  -0.036   0.378   0.081  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3119.97980  3119.97980  3119.97980
  Ewald  -16633.83793-16633.84552-15277.02170    -0.00231     0.00191     0.00048
  Hartree  5686.28636  5686.28046  6407.06976    -0.00140     0.00033     0.00033
  E(xc)   -4017.14203 -4017.14218 -4012.25405    -0.00012     0.00000     0.00000
  Local   -2182.68544 -2182.67462 -4199.93871     0.00107    -0.00209    -0.00087
  n-local -2152.73360 -2152.73308 -2169.22123     0.00137     0.00005    -0.00001
  augment  1156.31670  1156.31881  1158.76141     0.00088    -0.00001     0.00002
  Kinetic 14973.64762 14973.64655 14923.44340    -0.00055    -0.00025     0.00016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.16853   -50.16979   -49.18132    -0.00107    -0.00005     0.00011
  in kB     -49.05845   -49.05969   -48.09309    -0.00105    -0.00005     0.00011
  external pressure =      -48.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.939E+02 0.580E+01 0.897E+02   -.112E+03 0.341E+01 -.117E+03   0.178E+02 -.922E+01 0.272E+02   -.197E-03 0.165E-03 -.789E-03
   0.147E+03 0.104E+02 0.643E+02   -.166E+03 -.152E+01 -.917E+02   0.186E+02 -.891E+01 0.274E+02   -.882E-04 0.168E-03 0.130E-04
   0.923E+02 0.114E+01 0.129E+03   -.109E+03 0.858E+01 -.155E+03   0.171E+02 -.971E+01 0.264E+02   -.937E-04 0.330E-04 0.604E-03
   -.116E+03 -.917E+01 -.129E+03   0.132E+03 -.225E+01 0.155E+03   -.160E+02 0.114E+02 -.262E+02   0.164E-03 0.193E-03 0.338E-04
   -.923E+02 -.755E+01 -.687E+02   0.110E+03 -.230E+01 0.967E+02   -.173E+02 0.985E+01 -.280E+02   0.231E-03 0.155E-03 0.467E-03
   -.875E+02 -.261E+00 -.108E+03   0.104E+03 -.105E+02 0.135E+03   -.163E+02 0.107E+02 -.272E+02   0.256E-03 0.212E-03 -.370E-03
   -.520E+02 0.784E+02 0.897E+02   0.529E+02 -.984E+02 -.117E+03   -.924E+00 0.200E+02 0.272E+02   -.445E-04 -.253E-03 -.788E-03
   -.826E+02 0.122E+03 0.643E+02   0.841E+02 -.143E+03 -.917E+02   -.159E+01 0.206E+02 0.274E+02   -.102E-03 -.158E-03 0.128E-04
   -.471E+02 0.794E+02 0.129E+03   0.473E+02 -.991E+02 -.155E+03   -.158E+00 0.197E+02 0.264E+02   0.171E-04 -.993E-04 0.606E-03
   0.658E+02 -.956E+02 -.129E+03   -.639E+02 0.115E+03 0.155E+03   -.187E+01 -.196E+02 -.262E+02   -.250E-03 0.466E-04 0.326E-04
   0.527E+02 -.761E+02 -.687E+02   -.528E+02 0.960E+02 0.967E+02   0.112E+00 -.199E+02 -.280E+02   -.249E-03 0.124E-03 0.462E-03
   0.440E+02 -.757E+02 -.108E+03   -.429E+02 0.952E+02 0.135E+03   -.112E+01 -.195E+02 -.272E+02   -.312E-03 0.116E-03 -.369E-03
   -.419E+02 -.842E+02 0.897E+02   0.588E+02 0.950E+02 -.117E+03   -.169E+02 -.108E+02 0.272E+02   0.241E-03 0.871E-04 -.788E-03
   -.645E+02 -.133E+03 0.643E+02   0.815E+02 0.144E+03 -.917E+02   -.170E+02 -.117E+02 0.274E+02   0.191E-03 -.857E-05 0.109E-04
   -.452E+02 -.805E+02 0.129E+03   0.621E+02 0.905E+02 -.155E+03   -.170E+02 -.999E+01 0.264E+02   0.767E-04 0.648E-04 0.605E-03
   0.499E+02 0.105E+03 -.129E+03   -.678E+02 -.113E+03 0.155E+03   0.179E+02 0.819E+01 -.262E+02   0.854E-04 -.241E-03 0.337E-04
   0.396E+02 0.837E+02 -.687E+02   -.568E+02 -.937E+02 0.967E+02   0.172E+02 0.100E+02 -.280E+02   0.196E-04 -.278E-03 0.466E-03
   0.435E+02 0.759E+02 -.108E+03   -.610E+02 -.847E+02 0.135E+03   0.174E+02 0.877E+01 -.272E+02   0.555E-04 -.329E-03 -.369E-03
   -.976E+02 -.106E+02 0.711E+02   0.116E+03 0.211E+01 -.985E+02   -.185E+02 0.851E+01 0.274E+02   0.207E-03 0.877E-04 -.423E-03
   -.131E+03 -.158E+02 0.128E+03   0.148E+03 0.537E+01 -.154E+03   -.172E+02 0.104E+02 0.256E+02   0.710E-04 0.259E-03 -.191E-03
   -.937E+02 -.433E+01 0.107E+03   0.111E+03 -.514E+01 -.134E+03   -.175E+02 0.947E+01 0.267E+02   0.174E-03 0.207E-03 0.633E-03
   0.867E+02 -.260E+01 -.126E+03   -.103E+03 0.136E+02 0.152E+03   0.159E+02 -.110E+02 -.267E+02   -.118E-03 0.578E-04 -.594E-03
   0.152E+03 0.110E+02 -.743E+02   -.170E+03 -.129E+01 0.102E+03   0.181E+02 -.967E+01 -.277E+02   0.901E-04 0.241E-03 -.281E-03
   0.876E+02 0.173E+01 -.897E+02   -.104E+03 0.878E+01 0.117E+03   0.166E+02 -.105E+02 -.276E+02   -.192E-03 0.143E-03 0.959E-03
   0.580E+02 -.792E+02 0.711E+02   -.599E+02 0.995E+02 -.985E+02   0.187E+01 -.203E+02 0.274E+02   -.181E-03 0.137E-03 -.424E-03
   0.791E+02 -.106E+03 0.128E+03   -.787E+02 0.126E+03 -.154E+03   -.408E+00 -.201E+02 0.256E+02   -.260E-03 -.637E-04 -.192E-03
   0.506E+02 -.790E+02 0.107E+03   -.511E+02 0.989E+02 -.134E+03   0.535E+00 -.199E+02 0.267E+02   -.266E-03 0.474E-04 0.632E-03
   -.411E+02 0.764E+02 -.126E+03   0.395E+02 -.957E+02 0.152E+03   0.161E+01 0.193E+02 -.267E+02   0.769E-05 -.130E-03 -.592E-03
   -.857E+02 0.127E+03 -.743E+02   0.864E+02 -.147E+03 0.102E+03   -.647E+00 0.205E+02 -.277E+02   -.255E-03 -.427E-04 -.279E-03
   -.453E+02 0.750E+02 -.897E+02   0.444E+02 -.946E+02 0.117E+03   0.826E+00 0.196E+02 -.276E+02   -.273E-04 -.238E-03 0.960E-03
   0.396E+02 0.898E+02 0.711E+02   -.562E+02 -.102E+03 -.985E+02   0.166E+02 0.117E+02 0.274E+02   -.270E-04 -.225E-03 -.424E-03
   0.518E+02 0.121E+03 0.128E+03   -.694E+02 -.131E+03 -.154E+03   0.176E+02 0.968E+01 0.256E+02   0.188E-03 -.193E-03 -.190E-03
   0.431E+02 0.833E+02 0.107E+03   -.600E+02 -.937E+02 -.134E+03   0.169E+02 0.104E+02 0.267E+02   0.922E-04 -.254E-03 0.633E-03
   -.456E+02 -.738E+02 -.126E+03   0.631E+02 0.820E+02 0.152E+03   -.175E+02 -.826E+01 -.267E+02   0.109E-03 0.721E-04 -.592E-03
   -.667E+02 -.137E+03 -.743E+02   0.841E+02 0.148E+03 0.102E+03   -.174E+02 -.108E+02 -.277E+02   0.167E-03 -.201E-03 -.282E-03
   -.423E+02 -.767E+02 -.897E+02   0.597E+02 0.858E+02 0.117E+03   -.174E+02 -.908E+01 -.276E+02   0.220E-03 0.954E-04 0.960E-03
   -.638E+02 -.236E+02 -.173E+02   0.895E+02 0.426E+02 0.173E+02   -.258E+02 -.191E+02 0.321E-01   -.186E-03 -.346E-03 -.697E-03
   -.541E+02 -.174E+02 -.207E+01   0.780E+02 0.392E+02 0.210E+01   -.239E+02 -.218E+02 -.346E-01   -.548E-03 -.503E-03 -.162E-03
   -.631E+02 -.230E+02 0.180E+02   0.888E+02 0.421E+02 -.177E+02   -.257E+02 -.191E+02 -.265E+00   -.120E-03 -.269E-03 0.751E-03
   0.665E+02 0.217E+02 -.349E+02   -.923E+02 -.408E+02 0.350E+02   0.258E+02 0.191E+02 -.640E-01   -.120E-04 0.613E-04 0.168E-04
   0.678E+02 0.181E+02 0.358E+02   -.937E+02 -.370E+02 -.358E+02   0.259E+02 0.189E+02 -.371E-01   -.234E-03 -.159E-03 -.718E-04
   0.634E+02 0.241E+02 0.480E+00   -.891E+02 -.432E+02 -.429E+00   0.258E+02 0.192E+02 -.517E-01   -.218E-03 -.832E-04 0.107E-03
   0.523E+02 -.435E+02 -.173E+02   -.817E+02 0.562E+02 0.173E+02   0.294E+02 -.128E+02 0.322E-01   0.392E-03 0.116E-04 -.697E-03
   0.422E+02 -.382E+02 -.207E+01   -.730E+02 0.479E+02 0.210E+01   0.308E+02 -.977E+01 -.346E-01   0.708E-03 -.219E-03 -.162E-03
   0.515E+02 -.432E+02 0.180E+02   -.809E+02 0.559E+02 -.177E+02   0.294E+02 -.127E+02 -.265E+00   0.294E-03 0.315E-04 0.751E-03
   -.520E+02 0.468E+02 -.349E+02   0.815E+02 -.596E+02 0.350E+02   -.295E+02 0.128E+02 -.640E-01   -.471E-04 -.402E-04 0.170E-04
   -.496E+02 0.496E+02 0.358E+02   0.789E+02 -.626E+02 -.358E+02   -.293E+02 0.130E+02 -.373E-01   0.257E-03 -.125E-03 -.708E-04
   -.525E+02 0.428E+02 0.480E+00   0.820E+02 -.556E+02 -.429E+00   -.295E+02 0.127E+02 -.516E-01   0.180E-03 -.147E-03 0.108E-03
   0.115E+02 0.670E+02 -.173E+02   -.786E+01 -.989E+02 0.173E+02   -.362E+01 0.318E+02 0.322E-01   -.207E-03 0.334E-03 -.696E-03
   0.120E+02 0.556E+02 -.207E+01   -.503E+01 -.871E+02 0.210E+01   -.693E+01 0.315E+02 -.346E-01   -.163E-03 0.725E-03 -.162E-03
   0.116E+02 0.662E+02 0.180E+02   -.795E+01 -.980E+02 -.177E+02   -.368E+01 0.318E+02 -.265E+00   -.174E-03 0.239E-03 0.750E-03
   -.145E+02 -.685E+02 -.349E+02   0.108E+02 0.100E+03 0.350E+02   0.366E+01 -.319E+02 -.640E-01   0.578E-04 -.196E-04 0.175E-04
   -.182E+02 -.677E+02 0.358E+02   0.148E+02 0.996E+02 -.358E+02   0.339E+01 -.319E+02 -.372E-01   -.220E-04 0.284E-03 -.722E-04
   -.108E+02 -.669E+02 0.479E+00   0.712E+01 0.988E+02 -.428E+00   0.373E+01 -.319E+02 -.517E-01   0.366E-04 0.231E-03 0.108E-03
   -.861E+02 0.127E+02 -.153E+02   0.115E+03 0.211E+01 0.143E+02   -.286E+02 -.148E+02 0.962E+00   0.691E-04 0.180E-03 -.766E-03
   -.697E+02 -.829E+01 -.135E+01   0.956E+02 0.245E+02 0.993E+00   -.259E+02 -.162E+02 0.365E+00   -.128E-03 0.258E-04 -.833E-04
   -.855E+02 0.121E+02 0.224E+02   0.114E+03 0.277E+01 -.229E+02   -.285E+02 -.148E+02 0.468E+00   0.424E-04 0.125E-03 0.777E-03
   0.881E+02 -.175E+02 -.239E+02   -.117E+03 0.256E+01 0.222E+02   0.285E+02 0.150E+02 0.175E+01   0.128E-03 0.164E-03 -.820E-04
   0.903E+02 -.204E+02 0.301E+02   -.119E+03 0.550E+01 -.298E+02   0.287E+02 0.149E+02 -.278E+00   0.247E-03 0.367E-03 0.468E-04
   0.860E+02 -.134E+02 0.303E+01   -.114E+03 -.134E+01 -.371E+01   0.285E+02 0.148E+02 0.685E+00   -.184E-04 0.203E-03 0.114E-03
   0.321E+02 -.809E+02 -.153E+02   -.592E+02 0.982E+02 0.143E+02   0.271E+02 -.173E+02 0.962E+00   -.191E-03 -.297E-04 -.765E-03
   0.421E+02 -.563E+02 -.135E+01   -.690E+02 0.706E+02 0.994E+00   0.270E+02 -.143E+02 0.365E+00   0.425E-04 -.125E-03 -.844E-04
   0.323E+02 -.801E+02 0.224E+02   -.594E+02 0.973E+02 -.229E+02   0.271E+02 -.172E+02 0.468E+00   -.131E-03 -.251E-04 0.778E-03
   -.289E+02 0.850E+02 -.239E+02   0.561E+02 -.102E+03 0.222E+02   -.272E+02 0.172E+02 0.175E+01   -.208E-03 0.293E-04 -.837E-04
   -.275E+02 0.884E+02 0.301E+02   0.547E+02 -.106E+03 -.298E+02   -.273E+02 0.174E+02 -.278E+00   -.444E-03 0.344E-04 0.456E-04
   -.314E+02 0.812E+02 0.303E+01   0.584E+02 -.985E+02 -.371E+01   -.270E+02 0.173E+02 0.685E+00   -.166E-03 -.117E-03 0.114E-03
   0.540E+02 0.682E+02 -.153E+02   -.555E+02 -.100E+03 0.143E+02   0.145E+01 0.321E+02 0.962E+00   0.122E-03 -.151E-03 -.766E-03
   0.277E+02 0.645E+02 -.135E+01   -.266E+02 -.951E+02 0.994E+00   -.111E+01 0.305E+02 0.365E+00   0.878E-04 0.992E-04 -.835E-04
   0.532E+02 0.680E+02 0.224E+02   -.546E+02 -.100E+03 -.229E+02   0.138E+01 0.321E+02 0.468E+00   0.871E-04 -.100E-03 0.778E-03
   -.592E+02 -.675E+02 -.239E+02   0.605E+02 0.996E+02 0.222E+02   -.128E+01 -.321E+02 0.175E+01   0.795E-04 -.193E-03 -.827E-04
   -.628E+02 -.680E+02 0.301E+02   0.643E+02 0.100E+03 -.298E+02   -.145E+01 -.323E+02 -.278E+00   0.194E-03 -.397E-03 0.470E-04
   -.547E+02 -.678E+02 0.303E+01   0.561E+02 0.998E+02 -.371E+01   -.142E+01 -.320E+02 0.685E+00   0.183E-03 -.855E-04 0.114E-03
   -.859E-04 -.493E-03 0.786E+01   -.236E-04 0.525E-03 -.407E+02   0.110E-03 -.311E-04 0.329E+02   0.154E-05 0.446E-06 -.618E-03
   -.390E-03 0.649E-05 0.485E+02   0.371E-03 -.351E-04 -.813E+02   0.206E-04 0.277E-04 0.328E+02   0.930E-06 -.539E-06 0.782E-03
   -.152E-03 0.993E-03 -.440E+02   0.158E-03 -.100E-02 0.106E+02   -.226E-06 0.100E-04 0.334E+02   0.853E-06 -.162E-05 -.962E-04
   -.499E-03 0.663E-03 0.106E+03   0.513E-03 -.643E-03 -.139E+03   -.902E-05 -.209E-04 0.326E+02   0.167E-05 0.568E-06 0.253E-03
   0.161E-03 0.457E-03 0.292E+02   -.118E-03 -.488E-03 -.622E+02   -.396E-04 0.314E-04 0.329E+02   0.211E-06 -.587E-07 0.714E-04
   0.108E+03 0.478E+02 -.332E+02   -.106E+03 -.486E+02 0.328E+02   -.200E+01 0.767E+00 0.369E+00   0.134E-03 -.182E-03 -.997E-03
   0.145E+03 0.184E+03 -.102E+02   -.142E+03 -.182E+03 0.102E+02   -.302E+01 -.229E+01 -.252E-01   0.389E-03 -.107E-02 -.362E-03
   0.107E+03 0.472E+02 0.425E+02   -.105E+03 -.480E+02 -.420E+02   -.202E+01 0.759E+00 -.498E+00   0.459E-04 -.250E-03 0.945E-03
   -.117E+03 -.585E+02 -.816E+02   0.115E+03 0.593E+02 0.809E+02   0.185E+01 -.776E+00 0.751E+00   0.317E-03 0.546E-03 0.244E-03
   -.127E+03 -.647E+02 0.103E+03   0.125E+03 0.657E+02 -.102E+03   0.178E+01 -.102E+01 -.995E+00   0.475E-03 0.273E-03 -.289E-03
   -.108E+03 -.482E+02 0.486E+01   0.106E+03 0.489E+02 -.479E+01   0.196E+01 -.766E+00 -.746E-01   0.538E-03 -.166E-03 0.218E-03
   -.954E+02 0.696E+02 -.332E+02   0.950E+02 -.675E+02 0.328E+02   0.338E+00 -.212E+01 0.369E+00   0.887E-04 0.205E-03 -.994E-03
   -.232E+03 0.334E+02 -.102E+02   0.229E+03 -.320E+02 0.102E+02   0.350E+01 -.147E+01 -.251E-01   0.723E-03 0.857E-03 -.364E-03
   -.946E+02 0.695E+02 0.425E+02   0.943E+02 -.674E+02 -.420E+02   0.352E+00 -.213E+01 -.498E+00   0.190E-03 0.160E-03 0.943E-03
   0.109E+03 -.717E+02 -.816E+02   -.109E+03 0.697E+02 0.809E+02   -.255E+00 0.199E+01 0.751E+00   -.636E-03 -.682E-06 0.246E-03
   0.119E+03 -.775E+02 0.103E+03   -.119E+03 0.755E+02 -.102E+03   -.836E-02 0.206E+01 -.995E+00   -.480E-03 0.274E-03 -.291E-03
   0.955E+02 -.691E+02 0.486E+01   -.952E+02 0.670E+02 -.478E+01   -.316E+00 0.208E+01 -.746E-01   -.125E-03 0.551E-03 0.222E-03
   -.126E+02 -.117E+03 -.332E+02   0.109E+02 0.116E+03 0.328E+02   0.167E+01 0.135E+01 0.369E+00   -.220E-03 -.229E-04 -.996E-03
   0.871E+02 -.218E+03 -.102E+02   -.866E+02 0.214E+03 0.102E+02   -.475E+00 0.376E+01 -.251E-01   -.112E-02 0.202E-03 -.364E-03
   -.129E+02 -.117E+03 0.425E+02   0.112E+02 0.115E+03 -.420E+02   0.167E+01 0.137E+01 -.498E+00   -.238E-03 0.849E-04 0.947E-03
   0.760E+01 0.130E+03 -.816E+02   -.600E+01 -.129E+03 0.809E+02   -.160E+01 -.122E+01 0.751E+00   0.317E-03 -.546E-03 0.243E-03
   0.743E+01 0.142E+03 0.103E+03   -.565E+01 -.141E+03 -.102E+03   -.178E+01 -.104E+01 -.995E+00   -.593E-05 -.555E-03 -.295E-03
   0.121E+02 0.117E+03 0.486E+01   -.105E+02 -.116E+03 -.478E+01   -.164E+01 -.131E+01 -.746E-01   -.412E-03 -.383E-03 0.219E-03
   -.717E-03 -.383E-03 -.108E+03   0.721E-03 0.374E-03 0.107E+03   0.455E-05 0.226E-05 0.104E+01   -.114E-05 0.161E-05 -.475E-03
   0.119E-02 -.823E-03 0.212E+01   -.115E-02 0.792E-03 -.126E+01   -.405E-04 0.276E-04 -.862E+00   0.382E-05 0.538E-05 0.985E-03
   0.715E-03 0.785E-03 -.739E+02   -.696E-03 -.779E-03 0.737E+02   -.172E-04 -.116E-04 0.190E+00   -.283E-06 0.769E-07 -.129E-02
   -.235E-03 0.883E-04 -.145E+02   0.221E-03 -.102E-03 0.133E+02   0.152E-04 0.915E-05 0.123E+01   0.394E-06 0.548E-07 0.530E-03
   -.973E-03 -.948E-03 0.112E+03   0.949E-03 0.940E-03 -.112E+03   0.231E-04 0.653E-05 -.503E+00   -.701E-06 -.156E-05 0.363E-03
   -.146E-02 0.209E-03 0.317E+02   0.144E-02 -.175E-03 -.321E+02   0.176E-04 -.286E-04 0.421E+00   -.146E-06 -.968E-06 -.112E-02
   0.484E-03 -.512E-03 -.111E+03   -.463E-03 0.503E-03 0.110E+03   -.218E-04 0.828E-05 0.503E+00   0.128E-05 0.184E-05 -.111E-02
   -.106E-03 -.233E-03 0.111E+02   0.978E-04 0.224E-03 -.974E+01   0.827E-05 0.648E-05 -.131E+01   0.114E-05 -.372E-05 -.191E-03
   -.161E-02 -.610E-03 -.320E+02   0.157E-02 0.611E-03 0.323E+02   0.354E-04 0.218E-05 -.368E+00   0.291E-05 0.141E-05 0.154E-02
   0.291E-03 0.135E-03 0.355E+00   -.273E-03 -.148E-03 -.117E+01   0.677E-05 -.537E-05 0.814E+00   -.654E-07 -.159E-05 -.367E-03
   -.974E-03 -.332E-03 0.104E+03   0.964E-03 0.327E-03 -.103E+03   0.117E-04 0.112E-06 -.116E+01   -.299E-06 0.382E-05 -.174E-03
   0.154E-02 -.316E-03 0.725E+02   -.151E-02 0.289E-03 -.724E+02   -.242E-04 0.269E-04 -.139E+00   -.114E-05 -.321E-06 0.130E-02
   0.930E+01 0.415E+02 -.142E+02   -.103E+02 -.407E+02 0.141E+02   0.100E+01 -.808E+00 0.143E+00   -.137E-03 0.549E-03 -.932E-03
   0.389E+02 0.294E+02 -.204E+01   -.411E+02 -.288E+02 0.221E+01   0.217E+01 -.590E+00 -.172E+00   -.570E-03 0.745E-03 -.239E-03
   0.962E+01 0.412E+02 0.178E+02   -.106E+02 -.404E+02 -.175E+02   0.103E+01 -.824E+00 -.380E+00   -.148E-03 0.357E-03 0.109E-02
   -.149E+02 -.456E+02 -.254E+02   0.159E+02 0.448E+02 0.252E+02   -.961E+00 0.775E+00 0.207E+00   0.431E-03 0.407E-04 -.451E-03
   -.162E+02 -.478E+02 0.285E+02   0.171E+02 0.469E+02 -.279E+02   -.926E+00 0.853E+00 -.560E+00   0.568E-03 0.477E-03 0.438E-03
   -.955E+01 -.416E+02 0.135E+01   0.106E+02 0.409E+02 -.120E+01   -.102E+01 0.741E+00 -.143E+00   0.130E-03 0.427E-03 0.224E-03
   -.406E+02 -.127E+02 -.142E+02   0.404E+02 0.114E+02 0.141E+02   0.199E+00 0.127E+01 0.143E+00   -.408E-03 -.393E-03 -.932E-03
   -.449E+02 0.190E+02 -.204E+01   0.455E+02 -.212E+02 0.221E+01   -.576E+00 0.218E+01 -.172E+00   -.360E-03 -.865E-03 -.238E-03
   -.405E+02 -.123E+02 0.178E+02   0.403E+02 0.110E+02 -.175E+02   0.199E+00 0.130E+01 -.380E+00   -.237E-03 -.307E-03 0.109E-02
   0.469E+02 0.986E+01 -.254E+02   -.467E+02 -.865E+01 0.252E+02   -.191E+00 -.122E+01 0.207E+00   -.252E-03 0.355E-03 -.453E-03
   0.494E+02 0.990E+01 0.285E+02   -.492E+02 -.867E+01 -.279E+02   -.276E+00 -.123E+01 -.560E+00   -.699E-03 0.257E-03 0.431E-03
   0.408E+02 0.125E+02 0.135E+01   -.407E+02 -.113E+02 -.121E+01   -.133E+00 -.125E+01 -.143E+00   -.435E-03 -.999E-04 0.225E-03
   0.313E+02 -.288E+02 -.142E+02   -.301E+02 0.293E+02 0.141E+02   -.120E+01 -.463E+00 0.143E+00   0.541E-03 -.158E-03 -.931E-03
   0.597E+01 -.484E+02 -.204E+01   -.437E+01 0.500E+02 0.221E+01   -.160E+01 -.159E+01 -.172E+00   0.931E-03 0.123E-03 -.241E-03
   0.309E+02 -.289E+02 0.178E+02   -.297E+02 0.294E+02 -.175E+02   -.123E+01 -.479E+00 -.381E+00   0.385E-03 -.505E-04 0.109E-02
   -.320E+02 0.357E+02 -.254E+02   0.309E+02 -.362E+02 0.252E+02   0.115E+01 0.445E+00 0.207E+00   -.182E-03 -.393E-03 -.451E-03
   -.333E+02 0.379E+02 0.285E+02   0.321E+02 -.382E+02 -.279E+02   0.120E+01 0.375E+00 -.560E+00   0.130E-03 -.730E-03 0.436E-03
   -.313E+02 0.291E+02 0.135E+01   0.301E+02 -.296E+02 -.120E+01   0.115E+01 0.510E+00 -.143E+00   0.304E-03 -.326E-03 0.226E-03
   -.463E-04 0.156E-03 -.956E+02   0.378E-04 -.158E-03 0.103E+03   0.841E-05 0.152E-05 -.787E+01   0.262E-06 -.229E-06 -.195E-03
   -.661E-04 0.110E-03 -.654E+02   0.645E-04 -.112E-03 0.733E+02   0.356E-05 0.306E-05 -.786E+01   0.206E-06 0.296E-07 0.360E-04
   0.349E-04 0.685E-04 -.763E+02   -.507E-04 -.713E-04 0.842E+02   0.145E-04 0.279E-05 -.786E+01   0.161E-06 0.533E-07 -.354E-04
   -.118E-03 -.316E-04 -.788E+02   0.139E-03 0.348E-04 0.867E+02   -.233E-04 -.279E-05 -.786E+01   0.237E-06 -.193E-07 0.448E-04
   -.462E-04 -.987E-04 -.732E+02   0.566E-04 0.112E-03 0.811E+02   -.943E-05 -.142E-04 -.785E+01   0.658E-07 -.938E-07 0.181E-03
 -----------------------------------------------------------------------------------------------
   -.476E-04 0.364E-03 -.123E+03   0.438E-13 -.239E-12 -.369E-12   0.140E-03 -.469E-03 0.123E+03   -.209E-04 0.168E-05 0.108E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82980      0.67699      0.42565        -0.003386      0.000154     -0.004430
      2.64146      0.64771      7.34950         0.010901     -0.001301      0.002881
      2.84537      0.69147     14.24243         0.003353     -0.000019      0.001420
      1.80248      7.51984      6.40241        -0.005872     -0.000296      0.003790
      1.87055      7.57662     13.28065         0.004155     -0.004054      0.006775
      1.87153      7.54564     20.20335        -0.000227      0.000145     -0.000743
      7.55099      2.11217      0.42566         0.001562     -0.002999     -0.004413
      7.67050      1.96372      7.34950        -0.004336      0.010092      0.002881
      7.53065      2.11843     14.24244        -0.001664      0.002932      0.001439
     -2.63753      6.07348      6.40241         0.003198     -0.004944      0.003772
     -2.72075      6.10405     13.28064         0.001430      0.005613      0.006813
     -2.69441      6.12037     20.20335        -0.000029     -0.000202     -0.000661
      3.94747      5.48325      0.42566         0.001817      0.002852     -0.004410
      4.01627      5.66098      7.34950        -0.006577     -0.008810      0.002887
      3.95222      5.46251     14.24244        -0.001711     -0.002906      0.001440
      0.83505      2.95150      6.40241         0.002686      0.005238      0.003763
      0.85019      2.86415     13.28064        -0.005594     -0.001576      0.006797
      0.82289      2.87880     20.20335         0.000196      0.000074     -0.000659
      1.95071      7.62016      3.90032         0.008543     -0.000336     -0.003497
      1.85904      7.55668     10.77571        -0.003897     -0.000523     -0.001372
      1.93506      7.58911     17.70176        -0.000654      0.000186     -0.000901
      2.91386      0.74030      2.92548         0.001895     -0.000852     -0.000650
      2.67130      0.67423      9.81284         0.001897     -0.007626     -0.007161
      2.89426      0.72208     16.74432        -0.003923      0.000263      0.002385
     -2.79854      6.15170      3.90032        -0.003979      0.007615     -0.003518
     -2.69771      6.10404     10.77571         0.002401     -0.003132     -0.001380
     -2.76383      6.15368     17.70176         0.000159     -0.000649     -0.000911
      7.45410      2.15333      2.92548        -0.000211      0.002070     -0.000650
      7.63261      1.97630      9.81284         0.005633      0.005473     -0.007173
      7.47970      2.14546     16.74432         0.001736     -0.003522      0.002377
      0.84782      2.77295      3.90032        -0.004615     -0.007269     -0.003534
      0.83868      2.88410     10.77571         0.001506      0.003643     -0.001354
      0.82876      2.80203     17.70176         0.000491      0.000466     -0.000900
      3.96026      5.37878      2.92548        -0.001681     -0.001212     -0.000643
      4.02432      5.62188      9.81284        -0.007535      0.002165     -0.007162
      3.95428      5.40488     16.74432         0.002184      0.003267      0.002381
     -0.84367      4.02147      1.67861        -0.002235     -0.004187      0.000455
     -0.80467      3.96346      8.58377        -0.007214      0.000649     -0.000510
     -0.84450      4.02329     15.48901        -0.000922     -0.001570     -0.001623
      5.63191      4.22680      5.15884         0.005357      0.002589      0.004355
      5.63518      4.22087     12.00682         0.004206      0.001559     -0.003651
      5.62263      4.24469     18.94983        -0.001469     -0.002455     -0.000700
      1.71522      5.53103      1.67861         0.004731      0.000155      0.000453
      1.74595      5.59382      8.58377         0.003098     -0.006586     -0.000517
      1.71405      5.52939     15.48900         0.001819     -0.000012     -0.001625
      3.07569      2.76398      5.15884        -0.004914      0.003331      0.004350
      3.07918      2.76977     12.00682        -0.003438      0.002838     -0.003669
      3.06484      2.74701     18.94982         0.002874     -0.000047     -0.000696
     -0.87155      6.99232      1.67861        -0.002509      0.004043      0.000452
     -0.94129      6.98754      8.58377         0.004156      0.005948     -0.000509
     -0.86956      6.99213     15.48901        -0.000901      0.001576     -0.001622
      5.62064      1.28164      5.15884        -0.000441     -0.005943      0.004347
      5.61388      1.28177     12.00682        -0.000746     -0.004404     -0.003671
      5.64077      1.28073     18.94983        -0.001398      0.002502     -0.000698
      5.02684      1.02822      1.62087         0.000187     -0.001695      0.001859
      4.84102      1.04828      8.56018        -0.006245     -0.001174      0.005854
      5.02416      1.03016     15.45616        -0.001456     -0.001178     -0.000057
     -0.27077      7.24417      5.05193         0.001359      0.003022      0.002439
     -0.28500      7.24500     12.02895        -0.001013      0.001145     -0.006645
     -0.25086      7.24242     18.90837         0.002301      0.001154      0.000535
      6.14827      3.83925      1.62087         0.001359      0.001020      0.001856
      6.22380      3.66830      8.56017         0.004055     -0.004789      0.005858
      6.14793      3.83596     15.45616         0.001745     -0.000667     -0.000059
     -1.36217      4.41584      5.05192        -0.003281     -0.000326      0.002441
     -1.35577      4.40309     12.02896        -0.000517     -0.001510     -0.006647
     -1.37062      4.43396     18.90836        -0.002135      0.001406      0.000521
      3.15314      3.40493      1.62087        -0.001564      0.000650      0.001853
      3.26341      3.55582      8.56018         0.002113      0.005946      0.005844
      3.15616      3.40628     15.45616        -0.000299      0.001860     -0.000060
      1.63293      4.88481      5.05192         0.001919     -0.002687      0.002439
      1.64078      4.89673     12.02896         0.001547      0.000311     -0.006668
      1.62146      4.86845     18.90836        -0.000091     -0.002547      0.000530
     -4.77608      8.27241      1.91412         0.000001      0.000002      0.000522
     -4.77608      8.27241     15.70401         0.000003     -0.000001     -0.000839
      9.55215      0.00000      5.30808         0.000006     -0.000002     -0.000094
      9.55215      0.00000     12.37074         0.000006     -0.000000     -0.000339
      9.55215      0.00000     19.17496         0.000002      0.000002     -0.000110
      1.19440      2.07084      1.63184         0.000317      0.000389     -0.000114
      1.29368      2.36645      8.58101        -0.000433     -0.000031      0.000814
      1.19973      2.07522     15.49680         0.000231      0.000839     -0.000543
      3.58400      6.21453      5.05208        -0.000207      0.000599     -0.000715
      3.58329      6.24760     12.07584        -0.001150      0.000940      0.001082
      3.57993      6.20179     18.93016        -0.000561     -0.000056      0.000123
      2.38549      8.27137      1.63184        -0.000491      0.000087     -0.000101
      2.07984      8.20954      8.58101         0.000231     -0.000345      0.000817
      7.15510      0.00138     15.49680        -0.000846     -0.000212     -0.000549
     -2.39787      8.26899      5.05208        -0.000416     -0.000486     -0.000711
     -2.42615      8.25184     12.07584        -0.000245     -0.001471      0.001087
     -2.38480      8.27183     18.93016         0.000322     -0.000454      0.000124
     -3.57988      6.20262      1.63184         0.000171     -0.000471     -0.000110
     -3.37351      5.96882      8.58100         0.000184      0.000393      0.000836
      5.97341      6.19581     15.49680         0.000607     -0.000618     -0.000544
     -1.18614      2.06131      5.05208         0.000622     -0.000126     -0.000707
     -1.15715      2.04539     12.07584         0.001389      0.000522      0.001080
     -1.19513      2.07120     18.93016         0.000228      0.000515      0.000126
     -0.00000      5.51494      6.78734         0.000007     -0.000005     -0.005672
      0.00000      5.51494     13.80061         0.000003      0.000003      0.000823
     -0.00000      5.51494     20.65549         0.000001     -0.000004      0.000985
      4.77608      2.75747      6.79639         0.000001     -0.000004      0.001020
      4.77608      2.75747     13.76398        -0.000003     -0.000003      0.002019
      4.77608      2.75747     20.63422        -0.000001      0.000005     -0.000482
      4.77608      2.75747      3.35974         0.000000      0.000002     -0.001517
      4.77608      2.75747     10.34992         0.000000     -0.000005      0.003916
      4.77608      2.75747     17.22385         0.000000      0.000006      0.000753
     -0.00000      5.51494      3.32928         0.000025     -0.000020     -0.001215
     -0.00000      5.51494     10.34340         0.000001     -0.000001      0.002826
     -0.00000      5.51494     17.20411         0.000002      0.000000     -0.002761
      3.67162      0.25254      1.65762         0.001061     -0.005053      0.001023
      3.49792      0.23198      8.57692        -0.004739      0.006197     -0.000276
      3.66977      0.25199     15.48702         0.001216     -0.004789     -0.002810
      1.08174      8.02288      5.11727        -0.009494      0.000668     -0.010119
      1.06880      8.02223     12.03593        -0.006368      0.002509      0.008027
      1.10307      8.02192     18.94098         0.001055     -0.003504     -0.000683
      7.49764      3.05345      1.65762         0.003858      0.003428      0.001018
      7.60229      2.91330      8.57692        -0.002918     -0.007275     -0.000264
      7.49905      3.05212     15.48702         0.003551      0.003426     -0.002818
     -2.71281      5.19779      5.11727         0.004170     -0.008587     -0.010091
     -2.70577      5.18690     12.03593         0.001013     -0.006725      0.007946
     -2.72265      5.21674     18.94098         0.002506      0.002602     -0.000731
      3.15897      4.96642      1.65762        -0.004897      0.001646      0.001013
      3.22802      5.12712      8.57692         0.007672      0.001102     -0.000259
      3.15942      4.96831     15.48701        -0.004726      0.001348     -0.002823
      1.63106      3.32415      5.11727         0.005345      0.007928     -0.010054
      1.63698      3.33569     12.03593         0.005337      0.004265      0.007977
      1.61957      3.30616     18.94098        -0.003542      0.000876     -0.000743
      9.55215      0.00000      6.28335        -0.000000     -0.000000      0.013217
      9.55215      0.00000     13.35044         0.000002      0.000002      0.002961
      9.55215      0.00000     20.15332        -0.000002      0.000001     -0.001962
     -4.77607      8.27241      2.89207        -0.000003      0.000001     -0.003892
      0.00000      0.00000     16.68297         0.000000     -0.000000      0.000020
 -----------------------------------------------------------------------------------
    total drift:                                0.000072     -0.000104      0.004682


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85185317 eV

  energy  without entropy=     -926.85185317  energy(sigma->0) =     -926.85185317
 
 d Force = 0.7385689E-04[-0.246E-05, 0.150E-03]  d Energy = 0.7522543E-04-0.137E-05
 d Force =-0.1050339E+01[-0.105E+01,-0.105E+01]  d Ewald  =-0.1050338E+01-0.111E-06


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


    POTLOK:  cpu time    0.06: real time    0.06


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




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


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60883.34 KBytes
  max/ min on nodes  :       5700.81       4746.73

    ORTHCH:  cpu time    0.28: real time    0.28
     LOOP+:  cpu time    9.76: real time    9.81


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.57: real time    1.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.68: real time    1.69

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.2745351E-04  (-0.1013847E-02)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1710537 magnetization 

 Broyden mixing:
  rms(total) = 0.31240E-02    rms(broyden)= 0.31156E-02
  rms(prec ) = 0.31617E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48543.79263104
  -Hartree energ DENC   =    -17780.04481692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21247021
  PAW double counting   =    101191.50886103  -101185.62192959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.03808776
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85188051 eV

  energy without entropy =     -926.85188051  energy(sigma->0) =     -926.85188051


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.70: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.11

 eigenvalue-minimisations  :  4081
 total energy-change (2. order) :-0.2698408E-04  (-0.3095019E-04)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1709750 magnetization 

 Broyden mixing:
  rms(total) = 0.10967E-02    rms(broyden)= 0.10934E-02
  rms(prec ) = 0.11505E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0654
  1.0654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48543.79263104
  -Hartree energ DENC   =    -17780.06528209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21413476
  PAW double counting   =    101193.45265068  -101187.56514376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.01988961
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85190750 eV

  energy without entropy =     -926.85190750  energy(sigma->0) =     -926.85190750


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) : 0.2886620E-05  (-0.9633419E-06)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1710132 magnetization 

 Broyden mixing:
  rms(total) = 0.62353E-03    rms(broyden)= 0.62302E-03
  rms(prec ) = 0.65743E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6034
  1.0154  2.1914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48543.79263104
  -Hartree energ DENC   =    -17780.06513451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21409030
  PAW double counting   =    101193.82719609  -101187.93974888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.01993013
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85190461 eV

  energy without entropy =     -926.85190461  energy(sigma->0) =     -926.85190461


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




----------------------------------------- Iteration    6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.21: real time    0.21
  RMM-DIIS:  cpu time    0.62: real time    0.62
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.97: real time    0.98

 eigenvalue-minimisations  :  3324
 total energy-change (2. order) : 0.4298054E-06  (-0.5356351E-06)
 number of electron     856.0000034 magnetization 
 augmentation part      122.1710132 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3119.97979831
  Ewald energy   TEWEN  =    -48543.79263104
  -Hartree energ DENC   =    -17780.06494130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21404067
  PAW double counting   =    101194.31094421  -101188.42386376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.01970652
  atomic energy  EATOM  =     66697.94445525
  ---------------------------------------------------
  free energy    TOTEN  =      -926.85190418 eV

  energy without entropy =     -926.85190418  energy(sigma->0) =     -926.85190418


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.3414       2 -71.9368       3 -71.3745       4 -71.6666       5 -71.5106
       6 -71.2542       7 -71.3414       8 -71.9368       9 -71.3745      10 -71.6666
      11 -71.5106      12 -71.2542      13 -71.3414      14 -71.9368      15 -71.3745
      16 -71.6665      17 -71.5106      18 -71.2542      19 -71.5722      20 -71.6665
      21 -71.2772      22 -71.3879      23 -71.9103      24 -71.2950      25 -71.5722
      26 -71.6665      27 -71.2772      28 -71.3879      29 -71.9103      30 -71.2950
      31 -71.5722      32 -71.6665      33 -71.2771      34 -71.3879      35 -71.9103
      36 -71.2950      37 -71.5970      38 -72.1787      39 -71.5728      40 -71.8475
      41 -71.8222      42 -71.4937      43 -71.5970      44 -72.1787      45 -71.5728
      46 -71.8475      47 -71.8222      48 -71.4937      49 -71.5970      50 -72.1787
      51 -71.5728      52 -71.8475      53 -71.8222      54 -71.4937      55 -71.5645
      56 -72.2877      57 -71.5431      58 -71.8093      59 -71.7744      60 -71.4727
      61 -71.5645      62 -72.2877      63 -71.5431      64 -71.8093      65 -71.7744
      66 -71.4727      67 -71.5645      68 -72.2877      69 -71.5431      70 -71.8093
      71 -71.7744      72 -71.4727      73 -71.0490      74 -71.0208      75 -71.4112
      76 -71.1698      77 -70.9492      78 -44.4586      79 -45.3055      80 -44.4253
      81 -44.6766      82 -44.6033      83 -44.3537      84 -44.4586      85 -45.3055
      86 -44.4253      87 -44.6766      88 -44.6033      89 -44.3537      90 -44.4586
      91 -45.3055      92 -44.4253      93 -44.6766      94 -44.6033      95 -44.3537
      96 -45.2021      97 -44.8215      98 -44.7203      99 -45.1461     100 -44.7708
     101 -44.6100     102 -44.8904     103 -45.2073     104 -44.6935     105 -44.7532
     106 -45.1275     107 -44.6205     108 -86.4085     109 -87.0100     110 -86.3823
     111 -86.6537     112 -86.6205     113 -86.3100     114 -86.4085     115 -87.0100
     116 -86.3823     117 -86.6537     118 -86.6205     119 -86.3100     120 -86.4085
     121 -87.0100     122 -86.3823     123 -86.6537     124 -86.6205     125 -86.3100
     126 -36.2559     127 -35.8167     128 -35.6774     129 -35.7831     130 -35.7300
 
 
 
 E-fermi :   2.2288     XC(G=0):  -9.9335     alpha+bet :-11.5029


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4379      2.00000
      2     -36.4372      2.00000
      3     -36.4372      2.00000
      4     -36.3272      2.00000
      5     -36.3094      2.00000
      6     -36.2714      2.00000
      7     -36.2419      2.00000
      8     -35.9980      2.00000
      9     -35.9360      2.00000
     10     -35.8889      2.00000
     11     -35.8793      2.00000
     12     -35.8290      2.00000
     13     -35.8052      2.00000
     14     -35.8046      2.00000
     15     -35.8022      2.00000
     16     -35.8022      2.00000
     17     -35.7388      2.00000
     18     -35.7329      2.00000
     19     -35.7300      2.00000
     20     -35.7294      2.00000
     21     -35.7294      2.00000
     22     -35.5840      2.00000
     23     -35.5812      2.00000
     24     -35.5812      2.00000
     25     -35.5518      2.00000
     26     -35.5491      2.00000
     27     -35.5491      2.00000
     28     -35.4797      2.00000
     29     -35.4769      2.00000
     30     -35.4769      2.00000
     31     -18.6706      2.00000
     32     -18.6706      2.00000
     33     -18.6557      2.00000
     34     -18.4133      2.00000
     35     -18.3624      2.00000
     36     -18.3624      2.00000
     37     -18.3618      2.00000
     38     -18.2928      2.00000
     39     -18.2927      2.00000
     40     -18.1388      2.00000
     41     -18.1128      2.00000
     42     -18.0838      2.00000
     43     -18.0838      2.00000
     44     -18.0538      2.00000
     45     -18.0538      2.00000
     46     -18.0079      2.00000
     47     -17.9262      2.00000
     48     -17.9262      2.00000
     49     -17.7995      2.00000
     50     -17.7405      2.00000
     51     -17.7323      2.00000
     52     -17.7323      2.00000
     53     -17.5994      2.00000
     54     -17.5743      2.00000
     55     -17.5390      2.00000
     56     -17.5319      2.00000
     57     -17.5319      2.00000
     58     -17.4857      2.00000
     59     -17.4857      2.00000
     60     -17.4333      2.00000
     61     -17.4333      2.00000
     62     -17.3928      2.00000
     63     -17.3928      2.00000
     64     -17.3412      2.00000
     65     -17.2873      2.00000
     66     -17.2871      2.00000
     67     -17.2871      2.00000
     68     -17.2471      2.00000
     69     -17.2471      2.00000
     70     -17.2430      2.00000
     71     -17.2322      2.00000
     72     -17.1965      2.00000
     73     -17.1505      2.00000
     74     -17.1232      2.00000
     75     -17.1152      2.00000
     76     -17.1152      2.00000
     77     -17.0916      2.00000
     78     -17.0886      2.00000
     79     -17.0886      2.00000
     80     -17.0482      2.00000
     81     -17.0482      2.00000
     82     -17.0467      2.00000
     83     -17.0185      2.00000
     84     -17.0185      2.00000
     85     -17.0007      2.00000
     86     -17.0007      2.00000
     87     -16.9911      2.00000
     88     -16.9844      2.00000
     89     -16.9844      2.00000
     90     -16.9518      2.00000
     91     -16.9372      2.00000
     92     -16.9372      2.00000
     93     -16.9305      2.00000
     94     -16.9203      2.00000
     95     -16.9019      2.00000
     96     -16.9019      2.00000
     97     -16.8851      2.00000
     98     -16.8851      2.00000
     99     -16.8722      2.00000
    100     -16.8657      2.00000
    101     -16.8591      2.00000
    102     -16.8591      2.00000
    103     -16.8269      2.00000
    104     -16.8269      2.00000
    105     -16.8098      2.00000
    106     -16.8098      2.00000
    107     -16.8085      2.00000
    108     -16.7902      2.00000
    109     -16.7740      2.00000
    110     -16.7665      2.00000
    111     -16.7665      2.00000
    112     -16.7368      2.00000
    113     -16.7298      2.00000
    114     -16.7298      2.00000
    115     -16.7233      2.00000
    116     -16.7144      2.00000
    117     -16.7144      2.00000
    118     -16.7040      2.00000
    119     -16.7040      2.00000
    120     -16.6802      2.00000
    121     -16.6802      2.00000
    122     -16.6438      2.00000
    123     -16.6438      2.00000
    124     -16.6197      2.00000
    125     -16.6141      2.00000
    126     -16.6025      2.00000
    127     -16.6025      2.00000
    128     -16.5879      2.00000
    129     -16.5879      2.00000
    130     -16.5849      2.00000
    131     -16.5086      2.00000
    132     -16.5086      2.00000
    133     -16.4892      2.00000
    134     -16.4700      2.00000
    135     -16.4700      2.00000
    136     -16.4439      2.00000
    137     -16.3887      2.00000
    138     -16.3887      2.00000
    139     -15.8226      2.00000
    140     -15.8226      2.00000
    141     -15.8005      2.00000
    142     -15.7079      2.00000
    143     -15.7079      2.00000
    144     -15.6829      2.00000
    145     -15.5060      2.00000
    146     -15.5060      2.00000
    147     -15.5035      2.00000
    148     -15.4599      2.00000
    149     -15.4374      2.00000
    150     -15.4374      2.00000
    151     -15.4209      2.00000
    152     -15.4143      2.00000
    153     -15.4143      2.00000
    154     -15.3387      2.00000
    155     -15.3293      2.00000
    156     -15.3293      2.00000
    157     -15.2782      2.00000
    158     -15.2660      2.00000
    159     -15.2660      2.00000
    160     -15.2359      2.00000
    161     -15.2335      2.00000
    162     -15.2335      2.00000
    163     -15.2299      2.00000
    164     -15.2024      2.00000
    165     -15.2024      2.00000
    166     -15.1843      2.00000
    167     -15.1812      2.00000
    168     -15.1812      2.00000
    169     -15.1375      2.00000
    170     -15.1375      2.00000
    171     -15.1169      2.00000
    172     -15.1030      2.00000
    173     -15.1030      2.00000
    174     -15.0769      2.00000
    175     -15.0202      2.00000
    176     -15.0163      2.00000
    177     -15.0163      2.00000
    178     -14.9947      2.00000
    179     -14.9947      2.00000
    180     -14.9877      2.00000
    181     -14.9743      2.00000
    182     -14.9743      2.00000
    183     -14.9728      2.00000
    184     -14.9361      2.00000
    185     -14.9017      2.00000
    186     -14.8949      2.00000
    187     -14.8949      2.00000
    188     -14.8781      2.00000
    189     -14.8781      2.00000
    190     -14.8639      2.00000
    191     -14.8011      2.00000
    192     -14.8011      2.00000
    193     -14.7884      2.00000
    194     -14.7168      2.00000
    195     -14.6209      2.00000
    196     -14.5829      2.00000
    197     -14.4978      2.00000
    198      -5.6010      2.00000
    199      -5.3389      2.00000
    200      -5.3389      2.00000
    201      -5.2104      2.00000
    202      -5.1670      2.00000
    203      -5.0123      2.00000
    204      -5.0123      2.00000
    205      -4.9881      2.00000
    206      -4.9618      2.00000
    207      -4.9618      2.00000
    208      -4.8584      2.00000
    209      -4.7765      2.00000
    210      -4.7765      2.00000
    211      -4.7159      2.00000
    212      -4.7159      2.00000
    213      -4.6865      2.00000
    214      -4.6313      2.00000
    215      -4.6313      2.00000
    216      -3.4009      2.00000
    217      -3.4009      2.00000
    218      -3.3946      2.00000
    219      -3.2857      2.00000
    220      -3.1338      2.00000
    221      -3.1338      2.00000
    222      -3.1299      2.00000
    223      -3.1154      2.00000
    224      -3.1154      2.00000
    225      -3.0837      2.00000
    226      -3.0223      2.00000
    227      -2.9843      2.00000
    228      -2.9843      2.00000
    229      -2.9810      2.00000
    230      -2.9719      2.00000
    231      -2.9719      2.00000
    232      -2.8882      2.00000
    233      -2.8758      2.00000
    234      -2.8758      2.00000
    235      -2.8572      2.00000
    236      -2.8334      2.00000
    237      -2.8334      2.00000
    238      -2.7939      2.00000
    239      -2.7939      2.00000
    240      -2.7760      2.00000
    241      -2.7604      2.00000
    242      -2.7010      2.00000
    243      -2.7010      2.00000
    244      -2.6976      2.00000
    245      -2.6860      2.00000
    246      -2.6613      2.00000
    247      -2.6613      2.00000
    248      -2.6543      2.00000
    249      -2.5999      2.00000
    250      -2.5999      2.00000
    251      -2.5841      2.00000
    252      -2.5690      2.00000
    253      -2.5690      2.00000
    254      -2.5181      2.00000
    255      -2.5102      2.00000
    256      -2.4837      2.00000
    257      -2.4837      2.00000
    258      -2.4278      2.00000
    259      -2.3979      2.00000
    260      -2.3979      2.00000
    261      -2.3850      2.00000
    262      -2.3850      2.00000
    263      -2.3776      2.00000
    264      -2.3457      2.00000
    265      -2.3326      2.00000
    266      -2.3326      2.00000
    267      -2.2421      2.00000
    268      -2.2344      2.00000
    269      -2.2344      2.00000
    270      -2.2084      2.00000
    271      -2.2084      2.00000
    272      -2.1379      2.00000
    273      -1.9466      2.00000
    274      -1.6636      2.00000
    275      -1.4414      2.00000
    276      -1.3259      2.00000
    277      -1.2268      2.00000
    278      -1.2268      2.00000
    279      -1.0943      2.00000
    280      -1.0552      2.00000
    281      -1.0004      2.00000
    282      -0.9419      2.00000
    283      -0.9419      2.00000
    284      -0.9036      2.00000
    285      -0.8841      2.00000
    286      -0.8668      2.00000
    287      -0.8188      2.00000
    288      -0.8188      2.00000
    289      -0.7917      2.00000
    290      -0.7917      2.00000
    291      -0.7759      2.00000
    292      -0.7326      2.00000
    293      -0.7326      2.00000
    294      -0.7188      2.00000
    295      -0.6500      2.00000
    296      -0.6500      2.00000
    297      -0.6416      2.00000
    298      -0.6415      2.00000
    299      -0.5777      2.00000
    300      -0.5712      2.00000
    301      -0.5712      2.00000
    302      -0.5606      2.00000
    303      -0.5281      2.00000
    304      -0.5281      2.00000
    305      -0.4971      2.00000
    306      -0.4793      2.00000
    307      -0.4793      2.00000
    308      -0.4553      2.00000
    309      -0.4553      2.00000
    310      -0.4440      2.00000
    311      -0.4244      2.00000
    312      -0.3989      2.00000
    313      -0.3523      2.00000
    314      -0.3523      2.00000
    315      -0.3210      2.00000
    316      -0.3210      2.00000
    317      -0.2942      2.00000
    318      -0.2942      2.00000
    319      -0.2819      2.00000
    320      -0.2819      2.00000
    321      -0.2279      2.00000
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    498       9.5343      0.00000
    499       9.5389      0.00000
    500       9.5624      0.00000
    501       9.5681      0.00000
    502       9.5775      0.00000
    503       9.5904      0.00000
    504       9.6123      0.00000
    505       9.6240      0.00000
    506       9.6341      0.00000
    507       9.6527      0.00000
    508       9.6569      0.00000
    509       9.6728      0.00000
    510       9.6926      0.00000
    511       9.6960      0.00000
    512       9.7370      0.00000
    513       9.7809      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4376      2.00000
      2     -36.4374      2.00000
      3     -36.4373      2.00000
      4     -36.3272      2.00000
      5     -36.3094      2.00000
      6     -36.2714      2.00000
      7     -36.2419      2.00000
      8     -35.9980      2.00000
      9     -35.9360      2.00000
     10     -35.8889      2.00000
     11     -35.8793      2.00000
     12     -35.8290      2.00000
     13     -35.8053      2.00000
     14     -35.8046      2.00000
     15     -35.8022      2.00000
     16     -35.8022      2.00000
     17     -35.7388      2.00000
     18     -35.7329      2.00000
     19     -35.7300      2.00000
     20     -35.7294      2.00000
     21     -35.7294      2.00000
     22     -35.5840      2.00000
     23     -35.5812      2.00000
     24     -35.5812      2.00000
     25     -35.5518      2.00000
     26     -35.5491      2.00000
     27     -35.5491      2.00000
     28     -35.4797      2.00000
     29     -35.4769      2.00000
     30     -35.4769      2.00000
     31     -18.7290      2.00000
     32     -18.6558      2.00000
     33     -18.5958      2.00000
     34     -18.4323      2.00000
     35     -18.3875      2.00000
     36     -18.3691      2.00000
     37     -18.3308      2.00000
     38     -18.3061      2.00000
     39     -18.2674      2.00000
     40     -18.1618      2.00000
     41     -18.1356      2.00000
     42     -18.0882      2.00000
     43     -18.0740      2.00000
     44     -18.0519      2.00000
     45     -18.0409      2.00000
     46     -18.0179      2.00000
     47     -17.9544      2.00000
     48     -17.8939      2.00000
     49     -17.7995      2.00000
     50     -17.7830      2.00000
     51     -17.7186      2.00000
     52     -17.6209      2.00000
     53     -17.5833      2.00000
     54     -17.5764      2.00000
     55     -17.5718      2.00000
     56     -17.5308      2.00000
     57     -17.5088      2.00000
     58     -17.4684      2.00000
     59     -17.4588      2.00000
     60     -17.4493      2.00000
     61     -17.4446      2.00000
     62     -17.4410      2.00000
     63     -17.3947      2.00000
     64     -17.3088      2.00000
     65     -17.2963      2.00000
     66     -17.2884      2.00000
     67     -17.2760      2.00000
     68     -17.2627      2.00000
     69     -17.2529      2.00000
     70     -17.2242      2.00000
     71     -17.2185      2.00000
     72     -17.1933      2.00000
     73     -17.1776      2.00000
     74     -17.1504      2.00000
     75     -17.1403      2.00000
     76     -17.1122      2.00000
     77     -17.0822      2.00000
     78     -17.0773      2.00000
     79     -17.0734      2.00000
     80     -17.0588      2.00000
     81     -17.0471      2.00000
     82     -17.0388      2.00000
     83     -17.0266      2.00000
     84     -17.0178      2.00000
     85     -17.0159      2.00000
     86     -17.0001      2.00000
     87     -16.9967      2.00000
     88     -16.9898      2.00000
     89     -16.9693      2.00000
     90     -16.9631      2.00000
     91     -16.9576      2.00000
     92     -16.9414      2.00000
     93     -16.9331      2.00000
     94     -16.9292      2.00000
     95     -16.9082      2.00000
     96     -16.8966      2.00000
     97     -16.8859      2.00000
     98     -16.8838      2.00000
     99     -16.8665      2.00000
    100     -16.8586      2.00000
    101     -16.8516      2.00000
    102     -16.8386      2.00000
    103     -16.8367      2.00000
    104     -16.8249      2.00000
    105     -16.8164      2.00000
    106     -16.8054      2.00000
    107     -16.8024      2.00000
    108     -16.7921      2.00000
    109     -16.7818      2.00000
    110     -16.7783      2.00000
    111     -16.7650      2.00000
    112     -16.7534      2.00000
    113     -16.7435      2.00000
    114     -16.7391      2.00000
    115     -16.7310      2.00000
    116     -16.7218      2.00000
    117     -16.7124      2.00000
    118     -16.6957      2.00000
    119     -16.6817      2.00000
    120     -16.6692      2.00000
    121     -16.6610      2.00000
    122     -16.6428      2.00000
    123     -16.6327      2.00000
    124     -16.6270      2.00000
    125     -16.6173      2.00000
    126     -16.6123      2.00000
    127     -16.5981      2.00000
    128     -16.5893      2.00000
    129     -16.5878      2.00000
    130     -16.5749      2.00000
    131     -16.5319      2.00000
    132     -16.5117      2.00000
    133     -16.4819      2.00000
    134     -16.4744      2.00000
    135     -16.4463      2.00000
    136     -16.4396      2.00000
    137     -16.4101      2.00000
    138     -16.3824      2.00000
    139     -15.8381      2.00000
    140     -15.8199      2.00000
    141     -15.7669      2.00000
    142     -15.7176      2.00000
    143     -15.6880      2.00000
    144     -15.6630      2.00000
    145     -15.5424      2.00000
    146     -15.5200      2.00000
    147     -15.5074      2.00000
    148     -15.4663      2.00000
    149     -15.4416      2.00000
    150     -15.4335      2.00000
    151     -15.4170      2.00000
    152     -15.4067      2.00000
    153     -15.3890      2.00000
    154     -15.3595      2.00000
    155     -15.3533      2.00000
    156     -15.3263      2.00000
    157     -15.2904      2.00000
    158     -15.2631      2.00000
    159     -15.2585      2.00000
    160     -15.2476      2.00000
    161     -15.2400      2.00000
    162     -15.2372      2.00000
    163     -15.2272      2.00000
    164     -15.2192      2.00000
    165     -15.2070      2.00000
    166     -15.2029      2.00000
    167     -15.1838      2.00000
    168     -15.1513      2.00000
    169     -15.1448      2.00000
    170     -15.1259      2.00000
    171     -15.1171      2.00000
    172     -15.0947      2.00000
    173     -15.0868      2.00000
    174     -15.0747      2.00000
    175     -15.0504      2.00000
    176     -15.0394      2.00000
    177     -15.0288      2.00000
    178     -15.0192      2.00000
    179     -15.0033      2.00000
    180     -14.9807      2.00000
    181     -14.9641      2.00000
    182     -14.9563      2.00000
    183     -14.9364      2.00000
    184     -14.9288      2.00000
    185     -14.9155      2.00000
    186     -14.8967      2.00000
    187     -14.8958      2.00000
    188     -14.8833      2.00000
    189     -14.8673      2.00000
    190     -14.8347      2.00000
    191     -14.8106      2.00000
    192     -14.7996      2.00000
    193     -14.7730      2.00000
    194     -14.7045      2.00000
    195     -14.6099      2.00000
    196     -14.5737      2.00000
    197     -14.5012      2.00000
    198      -5.4994      2.00000
    199      -5.4094      2.00000
    200      -5.3531      2.00000
    201      -5.1448      2.00000
    202      -5.1195      2.00000
    203      -5.0359      2.00000
    204      -5.0169      2.00000
    205      -5.0051      2.00000
    206      -4.9765      2.00000
    207      -4.9253      2.00000
    208      -4.8421      2.00000
    209      -4.8323      2.00000
    210      -4.7913      2.00000
    211      -4.7430      2.00000
    212      -4.7177      2.00000
    213      -4.7047      2.00000
    214      -4.6444      2.00000
    215      -4.5778      2.00000
    216      -3.6415      2.00000
    217      -3.4601      2.00000
    218      -3.3622      2.00000
    219      -3.3066      2.00000
    220      -3.1944      2.00000
    221      -3.1798      2.00000
    222      -3.1663      2.00000
    223      -3.1405      2.00000
    224      -3.1266      2.00000
    225      -3.0713      2.00000
    226      -3.0462      2.00000
    227      -3.0268      2.00000
    228      -3.0200      2.00000
    229      -3.0059      2.00000
    230      -2.9851      2.00000
    231      -2.9634      2.00000
    232      -2.9497      2.00000
    233      -2.9168      2.00000
    234      -2.8918      2.00000
    235      -2.8465      2.00000
    236      -2.8260      2.00000
    237      -2.8083      2.00000
    238      -2.7844      2.00000
    239      -2.7794      2.00000
    240      -2.7677      2.00000
    241      -2.7518      2.00000
    242      -2.7324      2.00000
    243      -2.7304      2.00000
    244      -2.7189      2.00000
    245      -2.6899      2.00000
    246      -2.6617      2.00000
    247      -2.6377      2.00000
    248      -2.6327      2.00000
    249      -2.6260      2.00000
    250      -2.6065      2.00000
    251      -2.5926      2.00000
    252      -2.5549      2.00000
    253      -2.5368      2.00000
    254      -2.5239      2.00000
    255      -2.4854      2.00000
    256      -2.4613      2.00000
    257      -2.4406      2.00000
    258      -2.4276      2.00000
    259      -2.4145      2.00000
    260      -2.3809      2.00000
    261      -2.3758      2.00000
    262      -2.3680      2.00000
    263      -2.3230      2.00000
    264      -2.3070      2.00000
    265      -2.2620      2.00000
    266      -2.2469      2.00000
    267      -2.2303      2.00000
    268      -2.2179      2.00000
    269      -2.1838      2.00000
    270      -2.1592      2.00000
    271      -2.1248      2.00000
    272      -2.0682      2.00000
    273      -1.9494      2.00000
    274      -1.6557      2.00000
    275      -1.3261      2.00000
    276      -1.2624      2.00000
    277      -1.1836      2.00000
    278      -1.1297      2.00000
    279      -1.1231      2.00000
    280      -1.0558      2.00000
    281      -1.0065      2.00000
    282      -0.9563      2.00000
    283      -0.9099      2.00000
    284      -0.8961      2.00000
    285      -0.8456      2.00000
    286      -0.8358      2.00000
    287      -0.8107      2.00000
    288      -0.8042      2.00000
    289      -0.8013      2.00000
    290      -0.7763      2.00000
    291      -0.7657      2.00000
    292      -0.7343      2.00000
    293      -0.7237      2.00000
    294      -0.7059      2.00000
    295      -0.6880      2.00000
    296      -0.6740      2.00000
    297      -0.6551      2.00000
    298      -0.6276      2.00000
    299      -0.6030      2.00000
    300      -0.5906      2.00000
    301      -0.5828      2.00000
    302      -0.5458      2.00000
    303      -0.5375      2.00000
    304      -0.5222      2.00000
    305      -0.5004      2.00000
    306      -0.4802      2.00000
    307      -0.4388      2.00000
    308      -0.4303      2.00000
    309      -0.4235      2.00000
    310      -0.4163      2.00000
    311      -0.3907      2.00000
    312      -0.3779      2.00000
    313      -0.3660      2.00000
    314      -0.3536      2.00000
    315      -0.3435      2.00000
    316      -0.3301      2.00000
    317      -0.3151      2.00000
    318      -0.3000      2.00000
    319      -0.2892      2.00000
    320      -0.2777      2.00000
    321      -0.2635      2.00000
    322      -0.2502      2.00000
    323      -0.2376      2.00000
    324      -0.2235      2.00000
    325      -0.2048      2.00000
    326      -0.1928      2.00000
    327      -0.1772      2.00000
    328      -0.1682      2.00000
    329      -0.1653      2.00000
    330      -0.1287      2.00000
    331      -0.0997      2.00000
    332      -0.0607      2.00000
    333      -0.0419      2.00000
    334      -0.0379      2.00000
    335      -0.0314      2.00000
    336      -0.0117      2.00000
    337       0.0157      2.00000
    338       0.0257      2.00000
    339       0.0380      2.00000
    340       0.0723      2.00000
    341       0.1019      2.00000
    342       0.1233      2.00000
    343       0.1544      2.00000
    344       0.1653      2.00000
    345       0.1842      2.00000
    346       0.1950      2.00000
    347       0.2147      2.00000
    348       0.2291      2.00000
    349       0.2692      2.00000
    350       0.2942      2.00000
    351       0.3018      2.00000
    352       0.3396      2.00000
    353       0.3653      2.00000
    354       0.3819      2.00000
    355       0.4098      2.00000
    356       0.4344      2.00000
    357       0.4495      2.00000
    358       0.4828      2.00000
    359       0.5067      2.00000
    360       0.5150      2.00000
    361       0.6053      2.00000
    362       0.6111      2.00000
    363       0.6394      2.00000
    364       0.6610      2.00000
    365       0.6772      2.00000
    366       0.7312      2.00000
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    368       0.8353      2.00000
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    370       0.8760      2.00000
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    372       0.9428      2.00000
    373       0.9526      2.00000
    374       0.9646      2.00000
    375       1.0052      2.00000
    376       1.0417      2.00000
    377       1.0603      2.00000
    378       1.0651      2.00000
    379       1.0811      2.00000
    380       1.1219      2.00000
    381       1.1361      2.00000
    382       1.1502      2.00000
    383       1.1854      2.00000
    384       1.1917      2.00000
    385       1.2074      2.00000
    386       1.2187      2.00000
    387       1.2257      2.00000
    388       1.2348      2.00000
    389       1.2473      2.00000
    390       1.2776      2.00000
    391       1.2840      2.00000
    392       1.2992      2.00000
    393       1.3234      2.00000
    394       1.3431      2.00000
    395       1.3512      2.00000
    396       1.3558      2.00000
    397       1.3715      2.00000
    398       1.3882      2.00000
    399       1.3983      2.00000
    400       1.4186      2.00000
    401       1.4285      2.00000
    402       1.4360      2.00000
    403       1.4580      2.00000
    404       1.4664      2.00000
    405       1.4733      2.00000
    406       1.4906      2.00000
    407       1.5157      2.00000
    408       1.5318      2.00000
    409       1.5531      2.00000
    410       1.5684      2.00000
    411       1.5767      2.00000
    412       1.5832      2.00000
    413       1.6008      2.00000
    414       1.6225      2.00000
    415       1.6496      2.00000
    416       1.6691      2.00000
    417       1.6805      2.00000
    418       1.6995      2.00000
    419       1.7198      2.00000
    420       1.7399      2.00000
    421       1.7571      2.00000
    422       1.7769      2.00000
    423       1.7938      2.00000
    424       1.8375      2.00000
    425       1.8899      2.00000
    426       1.9213      2.00000
    427       1.9509      2.00000
    428       2.0015      2.00000
    429       6.2923      0.00000
    430       7.7121      0.00000
    431       7.8626      0.00000
    432       7.9045      0.00000
    433       7.9175      0.00000
    434       8.0538      0.00000
    435       8.1590      0.00000
    436       8.2417      0.00000
    437       8.2775      0.00000
    438       8.3253      0.00000
    439       8.3892      0.00000
    440       8.4098      0.00000
    441       8.4957      0.00000
    442       8.5097      0.00000
    443       8.5232      0.00000
    444       8.5708      0.00000
    445       8.6135      0.00000
    446       8.6206      0.00000
    447       8.6452      0.00000
    448       8.6554      0.00000
    449       8.6813      0.00000
    450       8.6949      0.00000
    451       8.7350      0.00000
    452       8.7912      0.00000
    453       8.7978      0.00000
    454       8.8194      0.00000
    455       8.8434      0.00000
    456       8.8602      0.00000
    457       8.8764      0.00000
    458       8.8977      0.00000
    459       8.9092      0.00000
    460       8.9309      0.00000
    461       8.9436      0.00000
    462       8.9555      0.00000
    463       8.9893      0.00000
    464       9.0126      0.00000
    465       9.0271      0.00000
    466       9.0442      0.00000
    467       9.0668      0.00000
    468       9.0958      0.00000
    469       9.1115      0.00000
    470       9.1195      0.00000
    471       9.1345      0.00000
    472       9.1523      0.00000
    473       9.1701      0.00000
    474       9.1807      0.00000
    475       9.2025      0.00000
    476       9.2248      0.00000
    477       9.2278      0.00000
    478       9.2384      0.00000
    479       9.2582      0.00000
    480       9.2870      0.00000
    481       9.2937      0.00000
    482       9.3061      0.00000
    483       9.3155      0.00000
    484       9.3294      0.00000
    485       9.3548      0.00000
    486       9.3605      0.00000
    487       9.3728      0.00000
    488       9.3856      0.00000
    489       9.4101      0.00000
    490       9.4187      0.00000
    491       9.4361      0.00000
    492       9.4449      0.00000
    493       9.4713      0.00000
    494       9.4933      0.00000
    495       9.5028      0.00000
    496       9.5138      0.00000
    497       9.5187      0.00000
    498       9.5344      0.00000
    499       9.5389      0.00000
    500       9.5622      0.00000
    501       9.5676      0.00000
    502       9.5769      0.00000
    503       9.5897      0.00000
    504       9.6140      0.00000
    505       9.6218      0.00000
    506       9.6358      0.00000
    507       9.6508      0.00000
    508       9.6570      0.00000
    509       9.6699      0.00000
    510       9.6922      0.00000
    511       9.7090      0.00000
    512       9.7187      0.00000
    513       9.7675      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
 12.350 -15.040   0.023  -0.067  -0.044  -0.028   0.084   0.055
-15.040  18.337  -0.029   0.085   0.056   0.036  -0.107  -0.070
  0.023  -0.029  -8.532   0.026   0.020  10.260  -0.034  -0.027
 -0.067   0.085   0.026  -8.610  -0.053  -0.034  10.363   0.071
 -0.044   0.056   0.020  -0.053  -8.564  -0.027   0.071  10.303
 -0.028   0.036  10.260  -0.034  -0.027 -12.186   0.046   0.036
  0.084  -0.107  -0.034  10.363   0.071   0.046 -12.326  -0.096
  0.055  -0.070  -0.027   0.071  10.303   0.036  -0.096 -12.244
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.084   0.253   0.167  -0.037   0.111   0.073
  0.522   0.138  -0.080   0.236   0.156  -0.020   0.061   0.040
 -0.084  -0.080   2.211  -0.037  -0.044   0.262  -0.036  -0.031
  0.253   0.236  -0.037   2.379   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.263  -0.031   0.081   0.307
 -0.037  -0.020   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.111   0.061  -0.036   0.378   0.081  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.30
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3119.97980  3119.97980  3119.97980
  Ewald  -16633.61372-16633.62149-15277.01517    -0.00159     0.00137     0.00037
  Hartree  5686.38703  5686.38117  6407.29451    -0.00129     0.00024     0.00029
  E(xc)   -4017.14603 -4017.14618 -4012.25731    -0.00012     0.00000     0.00000
  Local   -2182.99480 -2182.98388 -4200.20390     0.00029    -0.00149    -0.00073
  n-local -2152.72424 -2152.72367 -2169.24292     0.00141     0.00006    -0.00001
  augment  1156.31689  1156.31901  1158.76205     0.00088    -0.00001     0.00002
  Kinetic 14973.66382 14973.66277 14923.47438    -0.00063    -0.00021     0.00016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.13125   -50.13248   -49.20858    -0.00104    -0.00005     0.00010
  in kB     -49.02199   -49.02320   -48.11974    -0.00102    -0.00005     0.00010
  external pressure =      -48.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.938E+02 0.579E+01 0.897E+02   -.112E+03 0.343E+01 -.117E+03   0.178E+02 -.922E+01 0.272E+02   -.652E-04 -.111E-03 0.390E-03
   0.147E+03 0.104E+02 0.643E+02   -.166E+03 -.148E+01 -.917E+02   0.186E+02 -.891E+01 0.274E+02   0.148E-02 -.292E-03 0.289E-03
   0.923E+02 0.111E+01 0.129E+03   -.109E+03 0.861E+01 -.155E+03   0.171E+02 -.972E+01 0.264E+02   0.235E-03 -.458E-04 -.292E-04
   -.116E+03 -.921E+01 -.129E+03   0.132E+03 -.221E+01 0.155E+03   -.160E+02 0.114E+02 -.262E+02   -.454E-03 -.139E-03 -.437E-03
   -.923E+02 -.759E+01 -.687E+02   0.110E+03 -.227E+01 0.967E+02   -.173E+02 0.985E+01 -.280E+02   -.110E-03 -.301E-03 0.980E-03
   -.875E+02 -.272E+00 -.108E+03   0.104E+03 -.104E+02 0.135E+03   -.163E+02 0.107E+02 -.272E+02   -.285E-05 -.146E-03 0.199E-03
   -.519E+02 0.784E+02 0.897E+02   0.529E+02 -.984E+02 -.117E+03   -.922E+00 0.200E+02 0.272E+02   0.129E-03 -.135E-05 0.390E-03
   -.826E+02 0.122E+03 0.643E+02   0.841E+02 -.143E+03 -.917E+02   -.158E+01 0.206E+02 0.274E+02   -.488E-03 0.143E-02 0.286E-03
   -.471E+02 0.794E+02 0.129E+03   0.473E+02 -.991E+02 -.155E+03   -.155E+00 0.197E+02 0.264E+02   -.778E-04 0.226E-03 -.278E-04
   0.658E+02 -.956E+02 -.129E+03   -.640E+02 0.115E+03 0.155E+03   -.187E+01 -.196E+02 -.262E+02   0.347E-03 -.323E-03 -.438E-03
   0.527E+02 -.761E+02 -.687E+02   -.528E+02 0.960E+02 0.967E+02   0.110E+00 -.199E+02 -.280E+02   0.314E-03 0.564E-04 0.982E-03
   0.440E+02 -.757E+02 -.108E+03   -.429E+02 0.952E+02 0.135E+03   -.112E+01 -.195E+02 -.272E+02   0.128E-03 0.730E-04 0.204E-03
   -.419E+02 -.842E+02 0.897E+02   0.588E+02 0.950E+02 -.117E+03   -.169E+02 -.108E+02 0.272E+02   -.644E-04 0.113E-03 0.390E-03
   -.646E+02 -.133E+03 0.643E+02   0.816E+02 0.144E+03 -.917E+02   -.170E+02 -.117E+02 0.274E+02   -.997E-03 -.114E-02 0.286E-03
   -.452E+02 -.805E+02 0.129E+03   0.622E+02 0.905E+02 -.155E+03   -.170E+02 -.999E+01 0.264E+02   -.158E-03 -.181E-03 -.268E-04
   0.499E+02 0.105E+03 -.129E+03   -.678E+02 -.113E+03 0.155E+03   0.179E+02 0.818E+01 -.262E+02   0.107E-03 0.463E-03 -.434E-03
   0.396E+02 0.837E+02 -.687E+02   -.567E+02 -.937E+02 0.967E+02   0.172E+02 0.100E+02 -.280E+02   -.207E-03 0.244E-03 0.982E-03
   0.435E+02 0.759E+02 -.108E+03   -.610E+02 -.847E+02 0.135E+03   0.174E+02 0.877E+01 -.272E+02   -.130E-03 0.749E-04 0.204E-03
   -.976E+02 -.106E+02 0.711E+02   0.116E+03 0.214E+01 -.985E+02   -.185E+02 0.851E+01 0.274E+02   -.126E-03 -.107E-03 -.864E-03
   -.131E+03 -.158E+02 0.128E+03   0.148E+03 0.541E+01 -.154E+03   -.172E+02 0.104E+02 0.256E+02   -.208E-03 -.136E-03 0.481E-03
   -.937E+02 -.434E+01 0.107E+03   0.111E+03 -.512E+01 -.134E+03   -.175E+02 0.947E+01 0.267E+02   -.706E-04 -.177E-03 -.715E-04
   0.867E+02 -.262E+01 -.126E+03   -.103E+03 0.137E+02 0.152E+03   0.159E+02 -.110E+02 -.266E+02   0.194E-03 -.103E-03 -.174E-03
   0.153E+03 0.109E+02 -.743E+02   -.171E+03 -.127E+01 0.102E+03   0.181E+02 -.967E+01 -.277E+02   0.844E-03 -.620E-03 -.590E-03
   0.875E+02 0.172E+01 -.897E+02   -.104E+03 0.879E+01 0.117E+03   0.166E+02 -.105E+02 -.276E+02   -.132E-03 -.173E-03 -.393E-03
   0.580E+02 -.792E+02 0.711E+02   -.599E+02 0.995E+02 -.985E+02   0.187E+01 -.203E+02 0.274E+02   0.156E-03 -.538E-04 -.867E-03
   0.792E+02 -.106E+03 0.128E+03   -.787E+02 0.126E+03 -.154E+03   -.408E+00 -.201E+02 0.256E+02   0.220E-03 -.111E-03 0.480E-03
   0.506E+02 -.790E+02 0.107E+03   -.511E+02 0.988E+02 -.134E+03   0.536E+00 -.199E+02 0.267E+02   0.188E-03 0.284E-04 -.764E-04
   -.411E+02 0.764E+02 -.126E+03   0.395E+02 -.957E+02 0.152E+03   0.161E+01 0.193E+02 -.266E+02   -.793E-05 0.217E-03 -.174E-03
   -.857E+02 0.127E+03 -.743E+02   0.864E+02 -.147E+03 0.102E+03   -.656E+00 0.205E+02 -.277E+02   0.113E-03 0.104E-02 -.590E-03
   -.453E+02 0.749E+02 -.897E+02   0.444E+02 -.945E+02 0.117E+03   0.826E+00 0.196E+02 -.276E+02   0.216E-03 -.272E-04 -.393E-03
   0.396E+02 0.899E+02 0.711E+02   -.562E+02 -.102E+03 -.985E+02   0.166E+02 0.118E+02 0.274E+02   -.334E-04 0.162E-03 -.867E-03
   0.518E+02 0.121E+03 0.128E+03   -.694E+02 -.131E+03 -.154E+03   0.176E+02 0.968E+01 0.256E+02   -.148E-04 0.248E-03 0.484E-03
   0.431E+02 0.833E+02 0.107E+03   -.600E+02 -.937E+02 -.134E+03   0.169E+02 0.104E+02 0.267E+02   -.119E-03 0.149E-03 -.767E-04
   -.456E+02 -.738E+02 -.126E+03   0.631E+02 0.820E+02 0.152E+03   -.175E+02 -.826E+01 -.266E+02   -.186E-03 -.115E-03 -.173E-03
   -.668E+02 -.138E+03 -.743E+02   0.842E+02 0.148E+03 0.102E+03   -.174E+02 -.108E+02 -.277E+02   -.954E-03 -.420E-03 -.590E-03
   -.423E+02 -.767E+02 -.897E+02   0.597E+02 0.858E+02 0.117E+03   -.174E+02 -.908E+01 -.276E+02   -.842E-04 0.199E-03 -.393E-03
   -.638E+02 -.236E+02 -.173E+02   0.896E+02 0.426E+02 0.173E+02   -.258E+02 -.191E+02 0.321E-01   0.517E-04 -.957E-04 0.106E-03
   -.541E+02 -.174E+02 -.205E+01   0.780E+02 0.392E+02 0.208E+01   -.238E+02 -.218E+02 -.331E-01   -.105E-02 -.305E-03 -.133E-03
   -.631E+02 -.230E+02 0.180E+02   0.888E+02 0.421E+02 -.177E+02   -.257E+02 -.191E+02 -.265E+00   0.117E-04 -.198E-03 -.177E-03
   0.666E+02 0.217E+02 -.349E+02   -.924E+02 -.408E+02 0.350E+02   0.258E+02 0.191E+02 -.674E-01   0.219E-03 -.234E-03 -.949E-03
   0.678E+02 0.181E+02 0.359E+02   -.937E+02 -.370E+02 -.358E+02   0.260E+02 0.189E+02 -.366E-01   -.401E-04 -.349E-03 0.912E-03
   0.634E+02 0.241E+02 0.471E+00   -.891E+02 -.432E+02 -.420E+00   0.258E+02 0.192E+02 -.521E-01   0.871E-04 -.230E-04 0.128E-03
   0.523E+02 -.435E+02 -.173E+02   -.817E+02 0.563E+02 0.173E+02   0.294E+02 -.128E+02 0.321E-01   0.549E-04 0.937E-04 0.106E-03
   0.421E+02 -.382E+02 -.205E+01   -.729E+02 0.479E+02 0.208E+01   0.308E+02 -.976E+01 -.331E-01   0.791E-03 -.756E-03 -.134E-03
   0.515E+02 -.432E+02 0.180E+02   -.809E+02 0.559E+02 -.177E+02   0.294E+02 -.127E+02 -.265E+00   0.166E-03 0.109E-03 -.178E-03
   -.520E+02 0.468E+02 -.349E+02   0.815E+02 -.596E+02 0.350E+02   -.295E+02 0.128E+02 -.674E-01   0.944E-04 0.307E-03 -.948E-03
   -.496E+02 0.497E+02 0.359E+02   0.789E+02 -.627E+02 -.358E+02   -.293E+02 0.130E+02 -.367E-01   0.322E-03 0.139E-03 0.912E-03
   -.525E+02 0.428E+02 0.471E+00   0.820E+02 -.556E+02 -.420E+00   -.295E+02 0.127E+02 -.520E-01   -.222E-04 0.895E-04 0.128E-03
   0.115E+02 0.670E+02 -.173E+02   -.787E+01 -.989E+02 0.173E+02   -.361E+01 0.318E+02 0.321E-01   -.106E-03 0.371E-05 0.106E-03
   0.120E+02 0.556E+02 -.205E+01   -.505E+01 -.871E+02 0.208E+01   -.693E+01 0.315E+02 -.330E-01   0.260E-03 0.106E-02 -.132E-03
   0.116E+02 0.662E+02 0.180E+02   -.795E+01 -.980E+02 -.177E+02   -.368E+01 0.318E+02 -.265E+00   -.177E-03 0.888E-04 -.178E-03
   -.145E+02 -.685E+02 -.349E+02   0.109E+02 0.100E+03 0.350E+02   0.366E+01 -.319E+02 -.674E-01   -.312E-03 -.764E-04 -.949E-03
   -.182E+02 -.678E+02 0.359E+02   0.148E+02 0.997E+02 -.358E+02   0.339E+01 -.319E+02 -.367E-01   -.282E-03 0.208E-03 0.911E-03
   -.108E+02 -.669E+02 0.471E+00   0.711E+01 0.988E+02 -.419E+00   0.373E+01 -.319E+02 -.520E-01   -.616E-04 -.671E-04 0.128E-03
   -.861E+02 0.127E+02 -.153E+02   0.115E+03 0.214E+01 0.143E+02   -.286E+02 -.148E+02 0.963E+00   -.489E-04 -.228E-03 0.187E-03
   -.697E+02 -.834E+01 -.136E+01   0.956E+02 0.246E+02 0.101E+01   -.259E+02 -.162E+02 0.361E+00   -.777E-03 -.535E-03 0.398E-03
   -.855E+02 0.120E+02 0.224E+02   0.114E+03 0.279E+01 -.228E+02   -.285E+02 -.148E+02 0.465E+00   -.104E-03 -.160E-04 -.264E-03
   0.881E+02 -.175E+02 -.239E+02   -.117E+03 0.254E+01 0.222E+02   0.285E+02 0.150E+02 0.175E+01   0.759E-04 0.236E-03 -.131E-02
   0.903E+02 -.204E+02 0.301E+02   -.119E+03 0.551E+01 -.299E+02   0.287E+02 0.149E+02 -.275E+00   -.366E-03 0.727E-05 0.897E-03
   0.860E+02 -.135E+02 0.302E+01   -.114E+03 -.133E+01 -.370E+01   0.285E+02 0.148E+02 0.685E+00   0.802E-04 -.200E-03 0.111E-03
   0.321E+02 -.809E+02 -.153E+02   -.592E+02 0.982E+02 0.143E+02   0.271E+02 -.173E+02 0.964E+00   0.222E-03 0.707E-04 0.187E-03
   0.421E+02 -.562E+02 -.136E+01   -.691E+02 0.705E+02 0.101E+01   0.270E+02 -.143E+02 0.361E+00   0.844E-03 -.404E-03 0.399E-03
   0.323E+02 -.801E+02 0.224E+02   -.594E+02 0.973E+02 -.228E+02   0.271E+02 -.172E+02 0.465E+00   0.663E-04 -.840E-04 -.263E-03
   -.289E+02 0.850E+02 -.239E+02   0.561E+02 -.102E+03 0.222E+02   -.272E+02 0.172E+02 0.175E+01   -.239E-03 -.549E-04 -.131E-02
   -.275E+02 0.884E+02 0.301E+02   0.547E+02 -.106E+03 -.299E+02   -.273E+02 0.174E+02 -.275E+00   0.178E-03 -.325E-03 0.897E-03
   -.313E+02 0.812E+02 0.302E+01   0.584E+02 -.985E+02 -.370E+01   -.270E+02 0.173E+02 0.685E+00   0.137E-03 0.164E-03 0.110E-03
   0.540E+02 0.682E+02 -.153E+02   -.555E+02 -.100E+03 0.143E+02   0.145E+01 0.321E+02 0.963E+00   -.171E-03 0.157E-03 0.187E-03
   0.276E+02 0.646E+02 -.136E+01   -.265E+02 -.951E+02 0.101E+01   -.111E+01 0.305E+02 0.360E+00   -.741E-04 0.936E-03 0.398E-03
   0.532E+02 0.680E+02 0.224E+02   -.546E+02 -.100E+03 -.228E+02   0.138E+01 0.321E+02 0.465E+00   0.394E-04 0.101E-03 -.263E-03
   -.592E+02 -.675E+02 -.239E+02   0.605E+02 0.997E+02 0.222E+02   -.127E+01 -.321E+02 0.175E+01   0.168E-03 -.179E-03 -.131E-02
   -.628E+02 -.680E+02 0.301E+02   0.643E+02 0.100E+03 -.299E+02   -.144E+01 -.323E+02 -.275E+00   0.190E-03 0.316E-03 0.896E-03
   -.547E+02 -.678E+02 0.302E+01   0.561E+02 0.998E+02 -.370E+01   -.142E+01 -.320E+02 0.685E+00   -.209E-03 0.376E-04 0.112E-03
   -.826E-04 -.467E-03 0.783E+01   -.143E-04 0.504E-03 -.407E+02   0.995E-04 -.349E-04 0.329E+02   -.216E-05 -.547E-06 -.501E-03
   -.373E-03 0.594E-05 0.485E+02   0.354E-03 -.387E-04 -.813E+02   0.217E-04 0.321E-04 0.328E+02   0.363E-06 0.672E-06 -.323E-03
   -.174E-03 0.995E-03 -.441E+02   0.192E-03 -.100E-02 0.107E+02   -.114E-04 0.864E-05 0.334E+02   -.191E-05 -.514E-06 0.390E-03
   -.508E-03 0.675E-03 0.106E+03   0.523E-03 -.656E-03 -.139E+03   -.734E-05 -.216E-04 0.326E+02   -.503E-06 0.146E-05 0.111E-02
   0.151E-03 0.452E-03 0.292E+02   -.101E-03 -.483E-03 -.622E+02   -.461E-04 0.325E-04 0.329E+02   -.143E-05 -.147E-06 0.828E-04
   0.108E+03 0.478E+02 -.332E+02   -.106E+03 -.485E+02 0.328E+02   -.200E+01 0.767E+00 0.369E+00   -.710E-04 -.583E-05 -.232E-04
   0.145E+03 0.184E+03 -.101E+02   -.142E+03 -.182E+03 0.102E+02   -.302E+01 -.230E+01 -.260E-01   0.317E-03 0.766E-03 -.641E-04
   0.107E+03 0.472E+02 0.425E+02   -.105E+03 -.480E+02 -.420E+02   -.202E+01 0.759E+00 -.499E+00   -.601E-04 -.349E-04 -.189E-03
   -.117E+03 -.586E+02 -.817E+02   0.115E+03 0.594E+02 0.809E+02   0.185E+01 -.777E+00 0.751E+00   -.490E-03 -.955E-03 -.174E-02
   -.127E+03 -.647E+02 0.103E+03   0.125E+03 0.657E+02 -.102E+03   0.179E+01 -.102E+01 -.996E+00   -.321E-03 -.546E-03 0.189E-02
   -.108E+03 -.481E+02 0.485E+01   0.106E+03 0.489E+02 -.477E+01   0.196E+01 -.766E+00 -.746E-01   -.371E-03 0.204E-03 0.283E-03
   -.953E+02 0.696E+02 -.332E+02   0.950E+02 -.675E+02 0.328E+02   0.338E+00 -.212E+01 0.369E+00   0.412E-04 -.575E-04 -.208E-04
   -.232E+03 0.334E+02 -.101E+02   0.229E+03 -.319E+02 0.102E+02   0.350E+01 -.147E+01 -.260E-01   -.828E-03 -.103E-03 -.506E-04
   -.946E+02 0.695E+02 0.425E+02   0.943E+02 -.673E+02 -.420E+02   0.352E+00 -.213E+01 -.499E+00   0.569E-04 -.294E-04 -.188E-03
   0.109E+03 -.717E+02 -.817E+02   -.109E+03 0.697E+02 0.809E+02   -.255E+00 0.199E+01 0.751E+00   0.107E-02 0.579E-04 -.174E-02
   0.119E+03 -.776E+02 0.103E+03   -.119E+03 0.755E+02 -.102E+03   -.817E-02 0.206E+01 -.996E+00   0.635E-03 -.638E-06 0.189E-02
   0.955E+02 -.691E+02 0.485E+01   -.952E+02 0.671E+02 -.477E+01   -.316E+00 0.208E+01 -.746E-01   0.595E-05 -.423E-03 0.278E-03
   -.126E+02 -.117E+03 -.332E+02   0.109E+02 0.116E+03 0.328E+02   0.167E+01 0.135E+01 0.369E+00   0.233E-04 0.612E-04 -.235E-04
   0.872E+02 -.218E+03 -.101E+02   -.867E+02 0.214E+03 0.102E+02   -.478E+00 0.376E+01 -.260E-01   0.498E-03 -.657E-03 -.252E-04
   -.128E+02 -.117E+03 0.425E+02   0.112E+02 0.115E+03 -.420E+02   0.167E+01 0.137E+01 -.499E+00   0.823E-07 0.679E-04 -.190E-03
   0.756E+01 0.130E+03 -.817E+02   -.596E+01 -.129E+03 0.809E+02   -.160E+01 -.122E+01 0.751E+00   -.586E-03 0.899E-03 -.174E-02
   0.744E+01 0.142E+03 0.103E+03   -.566E+01 -.141E+03 -.102E+03   -.178E+01 -.104E+01 -.996E+00   -.315E-03 0.549E-03 0.190E-02
   0.121E+02 0.117E+03 0.485E+01   -.105E+02 -.116E+03 -.477E+01   -.164E+01 -.131E+01 -.745E-01   0.360E-03 0.217E-03 0.281E-03
   -.708E-03 -.410E-03 -.108E+03   0.697E-03 0.406E-03 0.107E+03   0.106E-04 -.582E-06 0.104E+01   0.385E-05 0.173E-06 -.175E-02
   0.119E-02 -.777E-03 0.208E+01   -.116E-02 0.748E-03 -.121E+01   -.392E-04 0.274E-04 -.861E+00   0.400E-05 -.210E-06 0.186E-03
   0.724E-03 0.796E-03 -.739E+02   -.717E-03 -.791E-03 0.737E+02   -.117E-04 -.114E-04 0.190E+00   0.310E-05 0.730E-06 0.580E-03
   -.236E-03 0.622E-04 -.145E+02   0.220E-03 -.657E-04 0.133E+02   0.171E-04 0.384E-05 0.123E+01   -.497E-06 -.200E-05 -.149E-02
   -.945E-03 -.931E-03 0.112E+03   0.920E-03 0.923E-03 -.112E+03   0.235E-04 0.464E-05 -.504E+00   -.412E-06 -.103E-06 0.194E-03
   -.152E-02 0.187E-03 0.317E+02   0.149E-02 -.159E-03 -.321E+02   0.223E-04 -.269E-04 0.421E+00   0.111E-05 0.144E-05 0.805E-03
   0.472E-03 -.574E-03 -.111E+03   -.455E-03 0.566E-03 0.110E+03   -.189E-04 0.847E-05 0.502E+00   0.418E-06 0.144E-05 -.211E-03
   -.130E-03 -.190E-03 0.111E+02   0.116E-03 0.195E-03 -.977E+01   0.113E-04 -.663E-06 -.131E+01   0.200E-06 -.451E-05 0.162E-02
   -.162E-02 -.591E-03 -.320E+02   0.159E-02 0.587E-03 0.324E+02   0.351E-04 0.246E-05 -.368E+00   0.272E-05 0.278E-05 -.586E-03
   0.360E-03 0.442E-04 0.388E+00   -.354E-03 -.638E-04 -.120E+01   0.152E-06 0.309E-05 0.813E+00   0.466E-05 0.391E-07 -.669E-03
   -.987E-03 -.366E-03 0.104E+03   0.970E-03 0.360E-03 -.103E+03   0.150E-04 -.816E-06 -.116E+01   0.366E-05 0.618E-05 0.153E-02
   0.153E-02 -.287E-03 0.725E+02   -.150E-02 0.266E-03 -.724E+02   -.239E-04 0.225E-04 -.139E+00   0.136E-07 -.230E-06 -.817E-04
   0.930E+01 0.415E+02 -.142E+02   -.103E+02 -.407E+02 0.141E+02   0.999E+00 -.803E+00 0.141E+00   0.578E-04 -.345E-03 0.187E-03
   0.389E+02 0.294E+02 -.204E+01   -.411E+02 -.288E+02 0.221E+01   0.218E+01 -.596E+00 -.171E+00   0.167E-03 0.178E-03 -.202E-04
   0.961E+01 0.412E+02 0.178E+02   -.106E+02 -.404E+02 -.174E+02   0.103E+01 -.819E+00 -.377E+00   0.265E-04 -.214E-03 -.350E-03
   -.150E+02 -.456E+02 -.255E+02   0.159E+02 0.448E+02 0.252E+02   -.947E+00 0.773E+00 0.213E+00   -.652E-03 0.613E-04 -.103E-02
   -.162E+02 -.478E+02 0.285E+02   0.171E+02 0.469E+02 -.280E+02   -.917E+00 0.850E+00 -.562E+00   -.544E-03 0.100E-03 0.933E-03
   -.954E+01 -.417E+02 0.134E+01   0.106E+02 0.409E+02 -.120E+01   -.102E+01 0.746E+00 -.143E+00   0.123E-06 -.360E-03 0.729E-04
   -.406E+02 -.127E+02 -.142E+02   0.404E+02 0.114E+02 0.141E+02   0.195E+00 0.127E+01 0.141E+00   0.271E-03 0.219E-03 0.187E-03
   -.449E+02 0.190E+02 -.204E+01   0.455E+02 -.212E+02 0.221E+01   -.574E+00 0.219E+01 -.171E+00   -.234E-03 0.544E-04 -.191E-04
   -.405E+02 -.123E+02 0.178E+02   0.403E+02 0.110E+02 -.174E+02   0.196E+00 0.130E+01 -.377E+00   0.173E-03 0.129E-03 -.350E-03
   0.470E+02 0.980E+01 -.255E+02   -.468E+02 -.859E+01 0.252E+02   -.196E+00 -.121E+01 0.213E+00   0.273E-03 -.598E-03 -.103E-02
   0.495E+02 0.986E+01 0.285E+02   -.492E+02 -.864E+01 -.280E+02   -.278E+00 -.122E+01 -.562E+00   0.184E-03 -.520E-03 0.930E-03
   0.409E+02 0.126E+02 0.134E+01   -.407E+02 -.113E+02 -.120E+01   -.138E+00 -.125E+01 -.143E+00   0.311E-03 0.176E-03 0.700E-04
   0.313E+02 -.288E+02 -.142E+02   -.301E+02 0.293E+02 0.141E+02   -.119E+01 -.464E+00 0.141E+00   -.327E-03 0.126E-03 0.187E-03
   0.596E+01 -.484E+02 -.204E+01   -.435E+01 0.500E+02 0.221E+01   -.161E+01 -.159E+01 -.171E+00   0.684E-04 -.229E-03 -.201E-04
   0.309E+02 -.289E+02 0.178E+02   -.297E+02 0.294E+02 -.174E+02   -.122E+01 -.480E+00 -.377E+00   -.197E-03 0.839E-04 -.350E-03
   -.320E+02 0.358E+02 -.255E+02   0.308E+02 -.362E+02 0.252E+02   0.114E+01 0.433E+00 0.213E+00   0.382E-03 0.537E-03 -.103E-02
   -.333E+02 0.379E+02 0.285E+02   0.321E+02 -.383E+02 -.280E+02   0.119E+01 0.369E+00 -.562E+00   0.358E-03 0.420E-03 0.932E-03
   -.313E+02 0.291E+02 0.134E+01   0.302E+02 -.296E+02 -.120E+01   0.115E+01 0.508E+00 -.143E+00   -.309E-03 0.183E-03 0.696E-04
   -.398E-04 0.155E-03 -.956E+02   0.312E-04 -.158E-03 0.103E+03   0.937E-05 0.188E-05 -.787E+01   -.261E-06 0.658E-07 0.598E-04
   -.707E-04 0.111E-03 -.654E+02   0.704E-04 -.113E-03 0.733E+02   0.283E-05 0.302E-05 -.786E+01   -.988E-07 0.137E-06 0.135E-03
   0.375E-04 0.682E-04 -.763E+02   -.523E-04 -.703E-04 0.842E+02   0.148E-04 0.250E-05 -.786E+01   -.383E-06 -.779E-07 0.337E-04
   -.114E-03 -.264E-04 -.788E+02   0.135E-03 0.299E-04 0.867E+02   -.227E-04 -.281E-05 -.786E+01   -.372E-06 -.123E-06 -.165E-03
   -.464E-04 -.102E-03 -.732E+02   0.570E-04 0.115E-03 0.811E+02   -.972E-05 -.144E-04 -.785E+01   0.302E-07 0.114E-06 -.430E-04
 -----------------------------------------------------------------------------------------------
   0.627E-04 0.358E-03 -.123E+03   -.566E-13 0.124E-12 -.426E-13   -.222E-04 -.408E-03 0.123E+03   -.177E-05 0.164E-04 -.136E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82977      0.67698      0.42566        -0.002302     -0.000649     -0.003113
      2.64177      0.64770      7.34946         0.007910      0.000404     -0.001521
      2.84544      0.69147     14.24240         0.003038      0.000226      0.000668
      1.80231      7.51975      6.40252        -0.008701      0.001165     -0.001387
      1.87042      7.57652     13.28074         0.003111     -0.003252      0.005095
      1.87157      7.54565     20.20330        -0.000106     -0.000326     -0.000084
      7.55101      2.11215      0.42567         0.001716     -0.001670     -0.003109
      7.67035      1.96399      7.34946        -0.004312      0.006640     -0.001529
      7.53062      2.11848     14.24240        -0.001717      0.002525      0.000673
     -2.63738      6.07338      6.40252         0.003347     -0.008124     -0.001395
     -2.72059      6.10398     13.28073         0.001260      0.004297      0.005110
     -2.69443      6.12041     20.20330         0.000320      0.000097     -0.000059
      3.94747      5.48328      0.42567         0.000589      0.002322     -0.003109
      4.01612      5.66071      7.34946        -0.003608     -0.007069     -0.001517
      3.95219      5.46246     14.24240        -0.001330     -0.002749      0.000671
      0.83506      2.95168      6.40252         0.005361      0.006955     -0.001395
      0.85017      2.86432     13.28073        -0.004369     -0.001066      0.005099
      0.82287      2.87876     20.20330        -0.000242      0.000226     -0.000057
      1.95077      7.62017      3.90031         0.007123      0.000188     -0.002059
      1.85899      7.55661     10.77569        -0.006182      0.000750      0.002677
      1.93506      7.58909     17.70174        -0.000386     -0.000149     -0.001433
      2.91386      0.74029      2.92547         0.002291     -0.000967     -0.000749
      2.67119      0.67399      9.81271        -0.000957     -0.006030     -0.002923
      2.89417      0.72202     16.74428        -0.002615     -0.000539      0.000595
     -2.79857      6.15174      3.90031        -0.003722      0.006099     -0.002050
     -2.69763      6.10403     10.77569         0.002441     -0.005724      0.002637
     -2.76381      6.15368     17.70174         0.000317     -0.000259     -0.001437
      7.45412      2.15333      2.92548        -0.000310      0.002467     -0.000750
      7.63287      1.97633      9.81271         0.005681      0.002184     -0.002915
      7.47979      2.14542     16.74428         0.001777     -0.001991      0.000590
      0.84780      2.77290      3.90031        -0.003421     -0.006281     -0.002047
      0.83865      2.88417     10.77569         0.003738      0.004977      0.002673
      0.82874      2.80205     17.70174         0.000068      0.000404     -0.001435
      3.96025      5.37879      2.92548        -0.001979     -0.001497     -0.000747
      4.02417      5.62209      9.81271        -0.004723      0.003845     -0.002917
      3.95427      5.40498     16.74428         0.000837      0.002536      0.000592
     -0.84361      4.02141      1.67862        -0.000085     -0.002111      0.000419
     -0.80483      3.96366      8.58373        -0.006672      0.000049     -0.000448
     -0.84445      4.02326     15.48896         0.000549      0.000098     -0.001583
      5.63197      4.22681      5.15882         0.003918      0.000419      0.004150
      5.63524      4.22091     12.00688         0.002682     -0.000401     -0.003481
      5.62262      4.24465     18.94981         0.000864     -0.000476     -0.000751
      1.71524      5.53111      1.67862         0.001858      0.000981      0.000416
      1.74587      5.59357      8.58373         0.003300     -0.005802     -0.000453
      1.71406      5.52945     15.48896        -0.000352      0.000422     -0.001587
      3.07565      2.76402      5.15883        -0.002324      0.003175      0.004147
      3.07912      2.76980     12.00688        -0.000978      0.002497     -0.003496
      3.06487      2.74702     18.94981        -0.000025      0.000988     -0.000748
     -0.87163      6.99230      1.67862        -0.001782      0.001135      0.000417
     -0.94104      6.98759      8.58373         0.003370      0.005777     -0.000445
     -0.86961      6.99210     15.48897        -0.000189     -0.000530     -0.001583
      5.62062      1.28158      5.15883        -0.001597     -0.003617      0.004142
      5.61388      1.28169     12.00688        -0.001684     -0.002095     -0.003497
      5.64075      1.28074     18.94981        -0.000845     -0.000524     -0.000746
      5.02685      1.02815      1.62085        -0.000065     -0.001930      0.002232
      4.84099      1.04830      8.56040        -0.005055      0.000746      0.005900
      5.02415      1.03013     15.45621        -0.001182     -0.001274     -0.000313
     -0.27073      7.24415      5.05174        -0.003407      0.000848      0.001989
     -0.28504      7.24494     12.02895        -0.003159      0.000804     -0.006431
     -0.25083      7.24241     18.90835         0.001159      0.000298      0.000704
      6.14833      3.83929      1.62084         0.001699      0.000906      0.002228
      6.22381      3.66827      8.56040         0.001854     -0.004754      0.005906
      6.14797      3.83597     15.45621         0.001696     -0.000387     -0.000315
     -1.36218      4.41588      5.05174         0.000986     -0.003371      0.001992
     -1.35570      4.40309     12.02895         0.000860     -0.003144     -0.006408
     -1.37062      4.43399     18.90834        -0.000822      0.000840      0.000689
      3.15307      3.40496      1.62085        -0.001636      0.001015      0.002227
      3.26343      3.55583      8.56040         0.003179      0.004009      0.005888
      3.15613      3.40631     15.45620        -0.000517      0.001664     -0.000316
      1.63290      4.88479      5.05173         0.002456      0.002562      0.001961
      1.64075      4.89679     12.02895         0.002275      0.002327     -0.006428
      1.62144      4.86843     18.90835        -0.000321     -0.001127      0.000688
     -4.77608      8.27241      1.91405         0.000000      0.000001     -0.001191
     -4.77608      8.27241     15.70399         0.000003      0.000000     -0.001227
      9.55215      0.00000      5.30832         0.000004     -0.000001      0.006499
      9.55215      0.00000     12.37076         0.000007     -0.000001      0.001122
      9.55215      0.00000     19.17493         0.000002      0.000001     -0.001048
      1.19441      2.07077      1.63180         0.000431      0.000448      0.000100
      1.29371      2.36670      8.58104        -0.000622     -0.000413      0.000686
      1.19975      2.07517     15.49683         0.000308      0.000989     -0.000579
      3.58396      6.21446      5.05201         0.000286      0.002120      0.000562
      3.58323      6.24761     12.07598        -0.001026      0.001741     -0.000682
      3.57989      6.20181     18.93016         0.000110     -0.000467     -0.000068
      2.38554      8.27141      1.63180        -0.000596      0.000154      0.000110
      2.07960      8.20944      8.58104         0.000663     -0.000327      0.000688
      7.15514      0.00143     15.49683        -0.001013     -0.000227     -0.000578
     -2.39780      8.26899      5.05201        -0.001958     -0.000819      0.000562
     -2.42612      8.25177     12.07598        -0.001001     -0.001764     -0.000675
     -2.38479      8.27178     18.93016         0.000346      0.000328     -0.000061
     -3.57994      6.20264      1.63179         0.000170     -0.000599      0.000103
     -3.37331      5.96867      8.58104        -0.000050      0.000750      0.000701
      5.97335      6.19581     15.49683         0.000702     -0.000760     -0.000578
     -1.18618      2.06137      5.05201         0.001696     -0.001308      0.000561
     -1.15710      2.04544     12.07598         0.002021      0.000016     -0.000678
     -1.19510      2.07123     18.93016        -0.000461      0.000140     -0.000062
     -0.00000      5.51494      6.78734         0.000003     -0.000004     -0.004370
      0.00000      5.51494     13.80052         0.000003     -0.000002      0.001375
     -0.00000      5.51494     20.65549        -0.000002     -0.000005      0.000812
      4.77608      2.75747      6.79639        -0.000000     -0.000001      0.002855
      4.77608      2.75747     13.76401        -0.000002     -0.000003      0.002692
      4.77608      2.75747     20.63429        -0.000003      0.000003     -0.001563
      4.77608      2.75747      3.35981        -0.000002      0.000001     -0.002493
      4.77608      2.75747     10.35010        -0.000003      0.000000      0.001850
      4.77608      2.75747     17.22378        -0.000000      0.000002      0.001908
     -0.00000      5.51494      3.32928         0.000011     -0.000016     -0.001679
     -0.00000      5.51494     10.34329         0.000002     -0.000001      0.002209
     -0.00000      5.51494     17.20411         0.000003      0.000002     -0.003177
      3.67164      0.25245      1.65765        -0.000927     -0.000633     -0.000794
      3.49789      0.23202      8.57692         0.001256      0.001792     -0.000028
      3.66979      0.25190     15.48695        -0.000821     -0.001439      0.000462
      1.08157      8.02287      5.11718         0.000975     -0.001469     -0.005588
      1.06865      8.02221     12.03599         0.000219     -0.001414      0.005217
      1.10308      8.02186     18.94095         0.001041      0.001486     -0.000821
      7.49771      3.05351      1.65765         0.001013     -0.000478     -0.000786
      7.60228      2.91326      8.57692        -0.002167      0.000190     -0.000026
      7.49912      3.05218     15.48695         0.001657      0.000005      0.000462
     -2.71272      5.19765      5.11718         0.000786      0.001580     -0.005600
     -2.70568      5.18678     12.03599         0.001116      0.000909      0.005199
     -2.72260      5.21678     18.94095        -0.001800      0.000160     -0.000814
      3.15889      4.96645      1.65765        -0.000086      0.001116     -0.000785
      3.22806      5.12713      8.57692         0.000914     -0.001974     -0.000014
      3.15933      4.96833     15.48695        -0.000829      0.001437      0.000466
      1.63114      3.32431      5.11718        -0.001760     -0.000112     -0.005595
      1.63703      3.33583     12.03599        -0.001333      0.000520      0.005211
      1.61952      3.30619     18.94095         0.000762     -0.001637     -0.000814
      9.55215      0.00000      6.28373         0.000000     -0.000001      0.006311
      9.55215      0.00000     13.35048         0.000002      0.000001      0.002159
      9.55215      0.00000     20.15327        -0.000001      0.000001     -0.001035
     -4.77607      8.27241      2.89197        -0.000002      0.000001     -0.002156
      0.00000      0.00000     16.68295         0.000001     -0.000001      0.000275
 -----------------------------------------------------------------------------------
    total drift:                                0.000039     -0.000034      0.003400


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -926.85190418 eV

  energy  without entropy=     -926.85190418  energy(sigma->0) =     -926.85190418
 
 d Force = 0.4716906E-04[ 0.345E-04, 0.598E-04]  d Energy = 0.5100788E-04-0.384E-05
 d Force =-0.4548860E+00[-0.455E+00,-0.455E+00]  d Ewald  =-0.4548830E+00-0.300E-05


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


    POTLOK:  cpu time    0.06: real time    0.06


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000051  1 .order   -0.000047   -0.000060   -0.000035
  (g-gl).g = 0.797E-04      g.g   = 0.820E-04  gl.gl    = 0.669E-04
 g(Force)  = 0.820E-04   g(Stress)= 0.000E+00 ortho     =-0.818E-06
 gamma     =   1.19098
 trial     =   0.73857
 opt step  =   1.74684  (harmonic =   1.74684) maximal distance =0.00091083
 next E    =  -926.851924   (d E  =  -0.00007)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    6.94: real time    6.96
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    75264. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24483. kBytes
   fftplans  :       3776. kBytes
   grid      :       7346. kBytes
   one-center:        171. kBytes
   wavefun   :       9488. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       84.385
                            User time (sec):       79.449
                          System time (sec):        4.936
                         Elapsed time (sec):       84.715
  
                   Maximum memory used (kb):      107060.
                   Average memory used (kb):           0.
  
                          Minor page faults:        36533
                          Major page faults:            2
                 Voluntary context switches:         3755
