 vasp.5.3.5 31Mar14 (build Oct 30 2015 19:57:12) complex                        
  
 executed on             LinuxIFC date 2016.04.15  00:55:37
 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  0.338  0.082  0.020- 109 1.55  90 2.37  79 2.48
   2  0.338  0.082  0.354- 110 1.55  88 2.37  80 2.48
   3  0.338  0.082  0.687- 111 1.55  89 2.37  81 2.48
   4  0.652  0.912  0.308- 112 1.55  86 2.36  82 2.52
   5  0.652  0.912  0.641- 113 1.55  87 2.36  83 2.52
   6  0.652  0.912  0.974- 114 1.55  85 2.36  84 2.52
   7  0.918  0.256  0.020- 115 1.55  96 2.37  85 2.48
   8  0.918  0.256  0.354- 116 1.55  94 2.37  86 2.48
   9  0.918  0.256  0.687- 117 1.55  95 2.37  87 2.48
  10  0.088  0.740  0.308- 118 1.55  92 2.36  88 2.52
  11  0.088  0.740  0.641- 119 1.55  93 2.36  89 2.52
  12  0.088  0.740  0.974- 120 1.55  91 2.36  90 2.52
  13  0.744  0.662  0.020- 121 1.55  84 2.37  91 2.48
  14  0.744  0.662  0.354- 122 1.55  82 2.37  92 2.48
  15  0.744  0.662  0.687- 123 1.55  83 2.37  93 2.48
  16  0.260  0.348  0.308- 124 1.55  80 2.36  94 2.52
  17  0.260  0.348  0.641- 125 1.55  81 2.36  95 2.52
  18  0.260  0.348  0.974- 126 1.55  79 2.36  96 2.52
  19  0.662  0.918  0.187- 112 1.55  85 2.37  82 2.48
  20  0.662  0.918  0.520- 113 1.55  86 2.37  83 2.48
  21  0.662  0.918  0.854- 114 1.55  87 2.37  84 2.48
  22  0.348  0.088  0.141- 109 1.55  88 2.36  79 2.52
  23  0.348  0.088  0.474- 110 1.55  89 2.36  80 2.52
  24  0.348  0.088  0.808- 111 1.55  90 2.36  81 2.52
  25  0.082  0.744  0.187- 118 1.55  91 2.37  88 2.48
  26  0.082  0.744  0.520- 119 1.55  92 2.37  89 2.48
  27  0.082  0.744  0.854- 120 1.55  93 2.37  90 2.48
  28  0.912  0.260  0.141- 115 1.55  94 2.36  85 2.52
  29  0.912  0.260  0.474- 116 1.55  95 2.36  86 2.52
  30  0.912  0.260  0.808- 117 1.55  96 2.36  87 2.52
  31  0.256  0.338  0.187- 124 1.55  79 2.37  94 2.48
  32  0.256  0.338  0.520- 125 1.55  80 2.37  95 2.48
  33  0.256  0.338  0.854- 126 1.55  81 2.37  96 2.48
  34  0.740  0.652  0.141- 121 1.55  82 2.36  91 2.52
  35  0.740  0.652  0.474- 122 1.55  83 2.36  92 2.52
  36  0.740  0.652  0.808- 123 1.55  84 2.36  93 2.52
  37  0.155  0.487  0.081- 115 1.55 106 2.41  99 2.44
  38  0.155  0.487  0.414- 116 1.55 107 2.41  97 2.44
  39  0.155  0.487  0.747- 117 1.55 108 2.41  98 2.44
  40  0.845  0.513  0.247- 118 1.55 100 2.41 103 2.44
  41  0.845  0.513  0.581- 119 1.55 101 2.41 104 2.44
  42  0.845  0.513  0.914- 120 1.55 102 2.41 105 2.44
  43  0.513  0.668  0.081- 121 1.55 106 2.41  99 2.44
  44  0.513  0.668  0.414- 122 1.55 107 2.41  97 2.44
  45  0.513  0.668  0.747- 123 1.55 108 2.41  98 2.44
  46  0.487  0.332  0.247- 124 1.55 100 2.41 103 2.44
  47  0.487  0.332  0.581- 125 1.55 101 2.41 104 2.44
  48  0.487  0.332  0.914- 126 1.55 102 2.41 105 2.44
  49  0.332  0.845  0.081- 109 1.55 106 2.41  99 2.44
  50  0.332  0.845  0.414- 110 1.55 107 2.41  97 2.44
  51  0.332  0.845  0.747- 111 1.55 108 2.41  98 2.44
  52  0.668  0.155  0.247- 112 1.55 100 2.41 103 2.44
  53  0.668  0.155  0.581- 113 1.55 101 2.41 104 2.44
  54  0.668  0.155  0.914- 114 1.55 102 2.41 105 2.44
  55  0.588  0.125  0.079- 109 1.56  85 2.37 102 2.44 103 2.48
  56  0.588  0.125  0.412- 110 1.56  86 2.37 100 2.45 104 2.48
  57  0.588  0.125  0.745- 111 1.56  87 2.37 101 2.44 105 2.48
  58  0.412  0.875  0.245- 112 1.56  88 2.37 106 2.44  97 2.48
  59  0.412  0.875  0.579- 113 1.56  89 2.37 107 2.44  98 2.48
  60  0.412  0.875  0.912- 114 1.56  90 2.37 108 2.45  99 2.48
  61  0.875  0.464  0.079- 115 1.56  91 2.37 102 2.44 103 2.48
  62  0.875  0.464  0.412- 116 1.56  92 2.37 100 2.45 104 2.48
  63  0.875  0.464  0.745- 117 1.56  93 2.37 101 2.44 105 2.48
  64  0.125  0.536  0.245- 118 1.56  94 2.37 106 2.44  97 2.48
  65  0.125  0.536  0.579- 119 1.56  95 2.37 107 2.44  98 2.48
  66  0.125  0.536  0.912- 120 1.56  96 2.37 108 2.45  99 2.48
  67  0.536  0.412  0.079- 121 1.56  79 2.37 102 2.44 103 2.48
  68  0.536  0.412  0.412- 122 1.56  80 2.37 100 2.45 104 2.48
  69  0.536  0.412  0.745- 123 1.56  81 2.37 101 2.44 105 2.48
  70  0.464  0.588  0.245- 124 1.56  82 2.37 106 2.44  97 2.48
  71  0.464  0.588  0.579- 125 1.56  83 2.37 107 2.44  98 2.48
  72  0.464  0.588  0.912- 126 1.56  84 2.37 108 2.45  99 2.48
  73  1.000  1.000  0.092- 130 0.98  91 2.41  85 2.41  79 2.41
  74  1.000  1.000  0.425- 131 0.98  92 2.41  86 2.41  80 2.41
  75  1.000  1.000  0.758- 132 0.98  93 2.41  87 2.41  81 2.41
  76  0.000  0.000  0.258- 127 0.98  94 2.41  88 2.41  82 2.41
  77  0.000  0.000  0.592- 128 0.98  95 2.41  89 2.41  83 2.41
  78  1.000  0.000  0.925- 129 0.98  96 2.41  90 2.41  84 2.41
  79  0.251  0.251  0.080-  18 2.36  31 2.37  67 2.37  73 2.41   1 2.48  22 2.52
  80  0.251  0.251  0.413-  16 2.36  32 2.37  68 2.37  74 2.41   2 2.48  23 2.52
  81  0.251  0.251  0.747-  17 2.36  33 2.37  69 2.37  75 2.41   3 2.48  24 2.52
  82  0.749  0.749  0.247-  34 2.36  14 2.37  70 2.37  76 2.41  19 2.48   4 2.52
  83  0.749  0.749  0.580-  35 2.36  15 2.37  71 2.37  77 2.41  20 2.48   5 2.52
  84  0.749  0.749  0.913-  36 2.36  13 2.37  72 2.37  78 2.41  21 2.48   6 2.52
  85  0.749  1.000  0.080-   6 2.36  19 2.37  55 2.37  73 2.41   7 2.48  28 2.52
  86  0.749  0.000  0.413-   4 2.36  20 2.37  56 2.37  74 2.41   8 2.48  29 2.52
  87  0.749  1.000  0.747-   5 2.36  21 2.37  57 2.37  75 2.41   9 2.48  30 2.52
  88  0.251  0.000  0.247-  22 2.36   2 2.37  58 2.37  76 2.41  25 2.48  10 2.52
  89  0.251  0.000  0.580-  23 2.36   3 2.37  59 2.37  77 2.41  26 2.48  11 2.52
  90  0.251  1.000  0.913-  24 2.36   1 2.37  60 2.37  78 2.41  27 2.48  12 2.52
  91  0.000  0.749  0.080-  12 2.36  25 2.37  61 2.37  73 2.41  13 2.48  34 2.52
  92  1.000  0.749  0.413-  10 2.36  26 2.37  62 2.37  74 2.41  14 2.48  35 2.52
  93  0.000  0.749  0.747-  11 2.36  27 2.37  63 2.37  75 2.41  15 2.48  36 2.52
  94  1.000  0.251  0.247-  28 2.36   8 2.37  64 2.37  76 2.41  31 2.48  16 2.52
  95  1.000  0.251  0.580-  29 2.36   9 2.37  65 2.37  77 2.41  32 2.48  17 2.52
  96  0.000  0.251  0.913-  30 2.36   7 2.37  66 2.37  78 2.41  33 2.48  18 2.52
  97  0.333  0.667  0.330-  44 2.44  38 2.44  50 2.44  58 2.48  70 2.48  64 2.48
  98  0.333  0.667  0.664-  45 2.44  51 2.44  39 2.44  59 2.48  71 2.48  65 2.48
  99  0.333  0.667  0.997-  43 2.44  37 2.44  49 2.44  60 2.48  72 2.48  66 2.48
 100  0.667  0.333  0.329-  46 2.41  52 2.41  40 2.41  68 2.45  62 2.45  56 2.45
 101  0.667  0.333  0.663-  47 2.41  41 2.41  53 2.41  69 2.44  63 2.44  57 2.44
 102  0.667  0.333  0.996-  48 2.41  54 2.41  42 2.41  67 2.44  61 2.44  55 2.44
 103  0.667  0.333  0.164-  46 2.44  52 2.44  40 2.44  55 2.48  67 2.48  61 2.48
 104  0.667  0.333  0.497-  47 2.44  41 2.44  53 2.44  56 2.48  68 2.48  62 2.48
 105  0.667  0.333  0.830-  48 2.44  42 2.44  54 2.44  57 2.48  69 2.48  63 2.48
 106  0.333  0.667  0.163-  43 2.41  49 2.41  37 2.41  70 2.44  64 2.44  58 2.44
 107  0.333  0.667  0.496-  44 2.41  50 2.41  38 2.41  71 2.44  65 2.44  59 2.44
 108  0.333  0.667  0.829-  51 2.41  45 2.41  39 2.41  72 2.45  66 2.45  60 2.45
 109  0.399  0.030  0.080-  49 1.55  22 1.55   1 1.55  55 1.56
 110  0.399  0.030  0.414-  50 1.55  23 1.55   2 1.55  56 1.56
 111  0.399  0.030  0.747-  51 1.55  24 1.55   3 1.55  57 1.56
 112  0.601  0.970  0.247-  52 1.55   4 1.55  19 1.55  58 1.56
 113  0.601  0.970  0.580-  53 1.55   5 1.55  20 1.55  59 1.56
 114  0.601  0.970  0.914-  54 1.55   6 1.55  21 1.55  60 1.56
 115  0.970  0.369  0.080-  37 1.55  28 1.55   7 1.55  61 1.56
 116  0.970  0.369  0.414-  38 1.55  29 1.55   8 1.55  62 1.56
 117  0.970  0.369  0.747-  39 1.55  30 1.55   9 1.55  63 1.56
 118  0.030  0.631  0.247-  40 1.55  10 1.55  25 1.55  64 1.56
 119  0.030  0.631  0.580-  41 1.55  11 1.55  26 1.55  65 1.56
 120  0.030  0.631  0.914-  42 1.55  12 1.55  27 1.55  66 1.56
 121  0.631  0.601  0.080-  43 1.55  34 1.55  13 1.55  67 1.56
 122  0.631  0.601  0.414-  44 1.55  35 1.55  14 1.55  68 1.56
 123  0.631  0.601  0.747-  45 1.55  36 1.55  15 1.55  69 1.56
 124  0.369  0.399  0.247-  46 1.55  16 1.55  31 1.55  70 1.56
 125  0.369  0.399  0.580-  47 1.55  17 1.55  32 1.55  71 1.56
 126  0.369  0.399  0.914-  48 1.55  18 1.55  33 1.55  72 1.56
 127  0.000  0.000  0.306-  76 0.98
 128  1.000  0.000  0.639-  77 0.98
 129  1.000  0.000  0.972-  78 0.98
 130  1.000  1.000  0.139-  73 0.98
 131  0.000  1.000  0.472-  74 0.98
 132  1.000  1.000  0.806-  75 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=    522
   number of dos      NEDOS =   1000   number of ions     NIONS =    132
   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 =              78  30  18   6
 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 =     864.0000    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 =  0.48E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.41        83.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.322625  2.499399 23.801171  1.749337
  Thomas-Fermi vector in A             =   2.452292
 
 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           90
 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) 
   0.33798928  0.08209616  0.02049322
   0.33799250  0.08208738  0.35382445
   0.33793462  0.08207825  0.68717037
   0.65229757  0.91244818  0.30784581
   0.65227862  0.91244186  0.64116934
   0.65235172  0.91246828  0.97449872
   0.91790465  0.25589236  0.02049347
   0.91791337  0.25590426  0.35382462
   0.91792249  0.25585572  0.68717055
   0.08755119  0.73984914  0.30784588
   0.08755766  0.73983638  0.64116945
   0.08753105  0.73988310  0.97449881
   0.74410707  0.66201132  0.02049338
   0.74409509  0.66200815  0.35382455
   0.74414381  0.66206591  0.68717046
   0.26015123  0.34770184  0.30784589
   0.26016382  0.34772101  0.64116939
   0.26011718  0.34764764  0.97449876
   0.66206526  0.91792169  0.18717042
   0.66201064  0.91790372  0.52049326
   0.66200751  0.91791267  0.85382440
   0.34772125  0.08755806  0.14116935
   0.34764839  0.08753171  0.47449868
   0.34770234  0.08755174  0.80784585
   0.08207745  0.74414419  0.18717059
   0.08209531  0.74410764  0.52049345
   0.08208657  0.74409567  0.85382463
   0.91244225  0.26016359  0.14116946
   0.91246872  0.26011678  0.47449877
   0.91244874  0.26015085  0.80784588
   0.25585614  0.33793407  0.18717049
   0.25589280  0.33798862  0.52049336
   0.25590483  0.33799180  0.85382454
   0.73983609  0.65227897  0.14116941
   0.73988265  0.65235204  0.47449874
   0.73984869  0.65229815  0.80784587
   0.15478486  0.48723281  0.08068997
   0.15479851  0.48721948  0.41402714
   0.15477737  0.48723199  0.74736599
   0.84522281  0.51276815  0.24736599
   0.84521519  0.51276722  0.58068995
   0.84520157  0.51278052  0.91402712
   0.51276633  0.66755099  0.08068984
   0.51277955  0.66757790  0.41402701
   0.51276708  0.66754433  0.74736581
   0.48723270  0.33245564  0.24736581
   0.48723341  0.33244893  0.58068984
   0.48722033  0.33242217  0.91402698
   0.33244794  0.84521533  0.08069001
   0.33242108  0.84520180  0.41402720
   0.33245457  0.84522265  0.74736599
   0.66754520  0.15477693  0.24736598
   0.66755190  0.15478436  0.58069001
   0.66757882  0.15479797  0.91402720
   0.58835145  0.12472576  0.07856411
   0.58832112  0.12471855  0.41191590
   0.58832543  0.12474285  0.74522317
   0.41167458  0.87525706  0.24522318
   0.41164851  0.87527414  0.57856411
   0.41167873  0.87528131  0.91191595
   0.87527433  0.46362518  0.07856385
   0.87528153  0.46360201  0.41191569
   0.87525727  0.46358207  0.74522298
   0.12474265  0.53641794  0.24522301
   0.12472563  0.53637479  0.57856385
   0.12471839  0.53639787  0.91191573
   0.53637489  0.41164844  0.07856404
   0.53639798  0.41167875  0.41191584
   0.53641799  0.41167449  0.74522311
   0.46358196  0.58832546  0.24522312
   0.46362504  0.58835148  0.57856403
   0.46360189  0.58832122  0.91191590
   0.99999995  0.99999988  0.09182465
   0.99999997  0.99999981  0.42514111
   0.99999997  0.99999986  0.75846721
   0.00000004  0.00000016  0.25846727
   0.00000003  0.00000012  0.59182453
   0.99999996  0.00000009  0.92514107
   0.25062331  0.25062537  0.07984542
   0.25062725  0.25062527  0.41317765
   0.25063506  0.25065331  0.74650717
   0.74936493  0.74934664  0.24650716
   0.74937667  0.74937450  0.57984541
   0.74937267  0.74937461  0.91317765
   0.74937490  0.99999769  0.07984539
   0.74937487  0.00000168  0.41317763
   0.74934701  0.99998157  0.74650715
   0.25065297  0.00001842  0.24650712
   0.25062512  0.00000232  0.57984538
   0.25062504  0.99999822  0.91317763
   0.00000195  0.74937694  0.07984543
   0.99999789  0.74937281  0.41317765
   0.00001812  0.74936518  0.74650717
   0.99998181  0.25063475  0.24650715
   0.99999788  0.25062300  0.57984540
   0.00000198  0.25062708  0.91317765
   0.33333312  0.66666677  0.33023483
   0.33333306  0.66666679  0.66357730
   0.33333310  0.66666682  0.99690024
   0.66666652  0.33333314  0.32922785
   0.66666655  0.33333316  0.66255375
   0.66666652  0.33333313  0.99589264
   0.66666688  0.33333313  0.16357728
   0.66666675  0.33333308  0.49690022
   0.66666679  0.33333309  0.83023481
   0.33333336  0.66666676  0.16255374
   0.33333339  0.66666679  0.49589267
   0.33333341  0.66666678  0.82922789
   0.39947548  0.03025916  0.08024172
   0.39944141  0.03023087  0.41358060
   0.39944885  0.03025578  0.74691542
   0.60055118  0.96974440  0.24691538
   0.60052456  0.96974096  0.58024177
   0.60055874  0.96976943  0.91358061
   0.96974123  0.36921616  0.08024172
   0.96976951  0.36921029  0.41358060
   0.96974466  0.36919296  0.74691541
   0.03025501  0.63080685  0.24691537
   0.03025848  0.63078368  0.58024175
   0.03023001  0.63078938  0.91358062
   0.63078341  0.60052446  0.08024171
   0.63078919  0.60055857  0.41358057
   0.63080658  0.60055110  0.74691535
   0.36919351  0.39944874  0.24691532
   0.36921661  0.39947537  0.58024174
   0.36921091  0.39944119  0.91358059
   0.00000001  0.00000013  0.30565700
   0.99999996  0.00000009  0.63901716
   0.99999995  0.00000012  0.97233519
   0.99999998  0.99999987  0.13901717
   0.00000002  0.99999984  0.47233519
   0.99999998  0.99999984  0.80565701
 
 position of ions in cartesian coordinates  (Angst):
   2.83642878  0.67913309  0.42491777
   2.83650146  0.67906047  7.33639091
   2.83599220  0.67898496 14.24816867
   1.87292461  7.54814556  6.38304449
   1.87277376  7.54809332 13.29435808
   1.87334579  7.54831188 20.20579299
   7.54580692  2.11684653  0.42492281
   7.54583333  2.11694496  7.33639445
   7.54615231  2.11654342 14.24817243
  -2.69727471  6.12033557  6.38304588
  -2.69715191  6.12022995 13.29436025
  -2.69762930  6.12061642 20.20579468
   3.94600932  5.47642919  0.42492098
   3.94590994  5.47640297  7.33639302
   3.94609950  5.47688078 14.24817062
   0.82435408  2.87633227  6.38304615
   0.82438279  2.87649083 13.29435910
   0.82428767  2.87588388 20.20579375
   1.94008512  7.59342470  3.88089453
   1.93964926  7.59327605 10.79219373
   1.93957655  7.59335009 17.70366520
   2.90330365  0.72431620  2.92708310
   2.90273349  0.72409818  9.83851680
   2.90315318  0.72426394 16.75032046
  -2.77007420  6.15586595  3.88089806
  -2.76972907  6.15556359 10.79219771
  -2.76975539  6.15546459 17.70366985
   7.47322951  2.15217988  2.92708525
   7.47370592  2.15179269  9.83851872
   7.47335227  2.15207456 16.75032118
   0.82997833  2.79552921  3.88089599
   0.83006803  2.79598046 10.79219588
   0.83016771  2.79600680 17.70366796
   3.95169472  5.39591919  2.92708419
   3.95179047  5.39652362  9.83851803
   3.95172350  5.39607783 16.75032096
  -0.84853283  4.03058961  1.67307019
  -0.84833878  4.03047935  8.58466658
  -0.84860044  4.03058282 15.49629783
   5.62467971  4.24182847  5.12902257
   5.62461141  4.24182072 12.04034515
   5.62441775  4.24193080 18.95194136
   1.70974846  5.52225555  1.67306758
   1.70974618  5.52247820  8.58466388
   1.70978746  5.52220045 15.49629409
   3.06628886  2.75020942  5.12901881
   3.06632771  2.75015390 12.04034270
   3.06633052  2.74993250 18.95193864
  -0.86121981  6.99196788  1.67307104
  -0.86141177  6.99185595  8.58466782
  -0.86119143  6.99202842 15.49629783
   5.63726943  1.28037828  5.12902248
   5.63729794  1.28043969 12.04034624
   5.63749007  1.28055231 18.95194316
   5.02432509  1.03178265  1.62899143
   5.02406987  1.03172300  8.54089092
   5.02399498  1.03192400 15.45186734
  -0.24791616  7.24048537  5.08459246
  -0.24824678  7.24062664 11.99626682
  -0.24799237  7.24068597 18.90816726
   6.14644720  3.83529761  1.62898621
   6.14662667  3.83510597  8.54088668
   6.14649015  3.83494099 15.45186353
  -1.37041270  4.43746921  5.08458897
  -1.37036924  4.43711228 11.99626131
  -1.37054868  4.43730322 18.90816278
   3.15747171  3.40532475  1.62899014
   3.15754748  3.40557547  8.54088968
   3.15775900  3.40554024 15.45186619
   1.61831893  4.86686954  5.08459123
   1.61860618  4.86708476 11.99626502
   1.61852961  4.86683440 18.90816624
   4.77607827  8.27240919  1.90394277
   4.77607880  8.27240861  8.81510972
   4.77607865  8.27240898 15.72647664
  -0.00000036  0.00000129  5.35920259
  -0.00000026  0.00000102 12.27121559
   9.55215559  0.00000077 19.18238429
   1.19698668  2.07327588  1.65555894
   1.19702486  2.07327500  8.56705277
   1.19696547  2.07350695 15.47849060
   3.57911285  6.19890278  5.11121516
   3.57909195  6.19913318 12.02283391
   3.57905318  6.19913414 18.93432817
   2.38207903  8.27239108  1.65555832
   7.15813800  0.00001387  8.56705252
   2.38188970  8.27225768 15.47849022
   2.39418844  0.00015238  5.11121432
   2.39399927  0.00001920 12.02283340
  -2.38206013  8.27239545 18.93432765
  -3.57906420  6.19915337  1.65555902
   5.97307314  6.19911924  8.56705294
  -3.57885364  6.19905614 15.47849056
   8.35493154  2.07335344  5.11121498
   8.35514114  2.07325627 12.02283380
  -1.19699566  2.07328997 18.93432803
  -0.00000255  5.51494093  6.84727071
  -0.00000317  5.51494112 13.75897705
  -0.00000296  5.51494137 20.67027834
   4.77607780  2.75746843  6.82639149
   4.77607795  2.75746863 13.73775410
   4.77607783  2.75746837 20.64938623
   4.77608129  2.75746835  3.39170142
   4.77608025  2.75746797 10.30300267
   4.77608056  2.75746807 17.21454560
  -0.00000014  5.51494084  3.37047877
  -0.00000005  5.51494110 10.28211151
   0.00000012  5.51494107 17.19366748
   3.67133219  0.25031619  1.66377601
   3.67114188  0.25008214  8.57540791
   3.67109395  0.25028825 15.48695545
   1.10498369  8.02212342  5.11967941
   1.10474582  8.02209500 12.03105229
   1.10493637  8.02233044 18.94268317
   7.49971475  3.05430748  1.66377598
   7.50001282  3.05425894  8.57540778
   7.49985825  3.05411556 15.48695522
  -2.72378231  5.21829299  5.11967921
  -2.72363844  5.21810131 12.03105177
  -2.72393766  5.21814846 18.94268354
   3.15719002  4.96778460  1.66377580
   3.15708238  4.96806678  8.57540725
   3.15728413  4.96800501 15.48695410
   1.61879572  3.30440384  5.11967821
   1.61888923  3.30462408 12.03105161
   1.61899801  3.30434134 18.94268278
  -0.00000048  0.00000105  6.33766046
   9.55215561  0.00000072 13.24973361
   9.55215545  0.00000097 20.16093303
   4.77607869  8.27240905  2.88245849
  -4.77607721  8.27240879  9.79365789
   4.77607878  8.27240886 16.70493601
 


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


 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   :      61359.12 KBytes
  max/ min on nodes  :       5753.41       4788.45


 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    75775. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24828. kBytes
   fftplans  :       3776. kBytes
   grid      :       7346. kBytes
   one-center:        171. kBytes
   wavefun   :       9654. 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     864.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          900
 Maximum index for augmentation-charges          705 (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    0.02: real time    0.02


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.49: real time    1.50
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.56: real time    1.59

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8236293E+04  (-0.3897621E+05)
 number of electron     864.0000000 magnetization 
 augmentation part      864.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -16117.79571725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.16441554
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.04377876
  eigenvalues    EBANDS =      -242.30603268
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      8236.29337197 eV

  energy without entropy =     8236.33715072  energy(sigma->0) =     8236.31526135


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




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


     EDDAV:  cpu time    1.68: real time    1.69
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.68: real time    1.69

 eigenvalue-minimisations  :  4905
 total energy-change (2. order) :-0.8455260E+04  (-0.8198415E+04)
 number of electron     864.0000000 magnetization 
 augmentation part      864.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -16117.79571725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.16441554
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8697.60940757
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -218.96622417 eV

  energy without entropy =     -218.96622417  energy(sigma->0) =     -218.96622417


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




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


     EDDAV:  cpu time    1.72: real time    1.73
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.72: real time    1.73

 eigenvalue-minimisations  :  4986
 total energy-change (2. order) :-0.7775403E+03  (-0.7741962E+03)
 number of electron     864.0000000 magnetization 
 augmentation part      864.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -16117.79571725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.16441554
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9475.14969059
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -996.50650719 eV

  energy without entropy =     -996.50650719  energy(sigma->0) =     -996.50650719


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




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


     EDDAV:  cpu time    2.01: real time    2.02
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.01: real time    2.02

 eigenvalue-minimisations  :  6093
 total energy-change (2. order) :-0.4101922E+02  (-0.4093814E+02)
 number of electron     864.0000000 magnetization 
 augmentation part      864.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -16117.79571725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.16441554
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9516.16891307
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =     -1037.52572967 eV

  energy without entropy =    -1037.52572967  energy(sigma->0) =    -1037.52572967


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




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


     EDDAV:  cpu time    2.34: real time    2.35
       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    2.40: real time    2.41

 eigenvalue-minimisations  :  7317
 total energy-change (2. order) :-0.3677828E+01  (-0.3676731E+01)
 number of electron     863.9999950 magnetization 
 augmentation part      135.5529877 magnetization 

 Broyden mixing:
  rms(total) = 0.10107E+02    rms(broyden)= 0.10103E+02
  rms(prec ) = 0.10458E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -16117.79571725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.16441554
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9519.84674131
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =     -1041.20355791 eV

  energy without entropy =    -1041.20355791  energy(sigma->0) =    -1041.20355791


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




----------------------------------------- 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    0.73: 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    1.14: real time    1.15

 eigenvalue-minimisations  :  4219
 total energy-change (2. order) : 0.1056921E+03  (-0.5732456E+02)
 number of electron     863.9999967 magnetization 
 augmentation part      125.4716354 magnetization 

 Broyden mixing:
  rms(total) = 0.43612E+01    rms(broyden)= 0.43597E+01
  rms(prec ) = 0.44035E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2830
  1.2830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -17173.43890873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3622.15825318
  PAW double counting   =     69470.39057773   -69316.05397431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8282.69915031
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -935.51148225 eV

  energy without entropy =     -935.51148225  energy(sigma->0) =     -935.51148225


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.98: 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  :  5646
 total energy-change (2. order) : 0.4086079E+00  (-0.3010417E+01)
 number of electron     863.9999969 magnetization 
 augmentation part      123.2698937 magnetization 

 Broyden mixing:
  rms(total) = 0.18735E+01    rms(broyden)= 0.18731E+01
  rms(prec ) = 0.19016E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6003
  1.1778  2.0228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -17260.62721105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3629.63369405
  PAW double counting   =     86527.35605560   -86461.77157454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8113.82555857
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -935.10287431 eV

  energy without entropy =     -935.10287431  energy(sigma->0) =     -935.10287431


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  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    1.25

 eigenvalue-minimisations  :  4694
 total energy-change (2. order) : 0.7006247E-01  (-0.1101592E+01)
 number of electron     863.9999967 magnetization 
 augmentation part      123.9270214 magnetization 

 Broyden mixing:
  rms(total) = 0.37450E+00    rms(broyden)= 0.37436E+00
  rms(prec ) = 0.40128E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5575
  2.3660  1.1532  1.1532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -17183.69092682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3625.07541660
  PAW double counting   =     99533.52925088   -99527.13180230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8126.94647040
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -935.03281184 eV

  energy without entropy =     -935.03281184  energy(sigma->0) =     -935.03281184


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.92: real time    0.93
    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    1.33: real time    1.34

 eigenvalue-minimisations  :  5019
 total energy-change (2. order) : 0.2567815E+00  (-0.2501683E+00)
 number of electron     863.9999968 magnetization 
 augmentation part      123.2367118 magnetization 

 Broyden mixing:
  rms(total) = 0.12244E+00    rms(broyden)= 0.12231E+00
  rms(prec ) = 0.12562E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5532
  1.0702  1.0702  2.1218  1.9506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -17267.67157562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.22112045
  PAW double counting   =    102303.67788059  -102309.90734471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.22783129
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.77603038 eV

  energy without entropy =     -934.77603038  energy(sigma->0) =     -934.77603038


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.16: real time    1.16
    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    1.56: real time    1.57

 eigenvalue-minimisations  :  6556
 total energy-change (2. order) :-0.4227652E-01  (-0.3812682E-01)
 number of electron     863.9999968 magnetization 
 augmentation part      123.0315039 magnetization 

 Broyden mixing:
  rms(total) = 0.70427E-01    rms(broyden)= 0.70413E-01
  rms(prec ) = 0.73052E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7223
  2.6302  2.6302  1.1081  1.1081  1.1351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -17269.06018691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.17164957
  PAW double counting   =    101803.52138008  -101806.54320798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.03966185
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.81830689 eV

  energy without entropy =     -934.81830689  energy(sigma->0) =     -934.81830689


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.11: real time    1.11
    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    1.52: real time    1.53

 eigenvalue-minimisations  :  6310
 total energy-change (2. order) :-0.1639619E-01  (-0.1258772E-01)
 number of electron     863.9999968 magnetization 
 augmentation part      123.0106208 magnetization 

 Broyden mixing:
  rms(total) = 0.27040E-01    rms(broyden)= 0.27018E-01
  rms(prec ) = 0.28239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6741
  2.6700  2.1153  2.1153  0.9903  1.0769  1.0769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -17270.39324063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.08724795
  PAW double counting   =    101539.39849770  -101538.61755592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.44137237
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.83470308 eV

  energy without entropy =     -934.83470308  energy(sigma->0) =     -934.83470308


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.21: 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    1.62: real time    1.63

 eigenvalue-minimisations  :  7024
 total energy-change (2. order) :-0.2608973E-02  (-0.4498816E-02)
 number of electron     863.9999968 magnetization 
 augmentation part      122.9195735 magnetization 

 Broyden mixing:
  rms(total) = 0.15270E-01    rms(broyden)= 0.15259E-01
  rms(prec ) = 0.15913E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7467
  2.8850  2.8850  2.4892  1.0488  1.0488  0.9350  0.9350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -17276.23440668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48290117
  PAW double counting   =    101747.65886283  -101746.67768982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.19869974
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.83731205 eV

  energy without entropy =     -934.83731205  energy(sigma->0) =     -934.83731205


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.20: real time    1.21
    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    1.62

 eigenvalue-minimisations  :  7019
 total energy-change (2. order) :-0.1219087E-02  (-0.1476784E-02)
 number of electron     863.9999968 magnetization 
 augmentation part      122.8994494 magnetization 

 Broyden mixing:
  rms(total) = 0.48873E-02    rms(broyden)= 0.48811E-02
  rms(prec ) = 0.50716E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7659
  3.8356  2.6982  2.4525  1.0624  1.0624  1.0544  0.9809  0.9809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -17277.06192692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48373801
  PAW double counting   =    101742.99076116  -101740.39677726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.98604632
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.83853114 eV

  energy without entropy =     -934.83853114  energy(sigma->0) =     -934.83853114


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  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    1.67: real time    1.68

 eigenvalue-minimisations  :  7460
 total energy-change (2. order) :-0.4929096E-03  (-0.5461434E-03)
 number of electron     863.9999968 magnetization 
 augmentation part      122.8760730 magnetization 

 Broyden mixing:
  rms(total) = 0.18600E-02    rms(broyden)= 0.18538E-02
  rms(prec ) = 0.19609E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7228
  3.8182  2.8399  2.3973  1.4986  1.0594  1.0594  1.0144  1.0144  0.8038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -17278.31225154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54946539
  PAW double counting   =    101736.66478818  -101733.34099465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.53175162
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.83902405 eV

  energy without entropy =     -934.83902405  energy(sigma->0) =     -934.83902405


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.26: 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    1.67: real time    1.68

 eigenvalue-minimisations  :  7466
 total energy-change (2. order) :-0.1305282E-03  (-0.1478007E-03)
 number of electron     863.9999967 magnetization 
 augmentation part      122.8693851 magnetization 

 Broyden mixing:
  rms(total) = 0.16020E-02    rms(broyden)= 0.16002E-02
  rms(prec ) = 0.16465E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7330
  4.5491  2.8532  2.3898  1.7591  1.0622  1.0622  1.0781  1.0271  0.7744  0.7744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -17278.06297172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53051023
  PAW double counting   =    101736.81759837  -101733.36896509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.88704656
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.83915458 eV

  energy without entropy =     -934.83915458  energy(sigma->0) =     -934.83915458


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.26: 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    1.67: real time    1.68

 eigenvalue-minimisations  :  7419
 total energy-change (2. order) :-0.5314835E-04  (-0.4962787E-04)
 number of electron     863.9999967 magnetization 
 augmentation part      122.8633527 magnetization 

 Broyden mixing:
  rms(total) = 0.59526E-03    rms(broyden)= 0.59365E-03
  rms(prec ) = 0.62157E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7439
  3.8658  2.8029  2.8029  2.3430  1.6031  1.0684  1.0684  0.9976  0.9485  0.9485
  0.7333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -17278.30807686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54106455
  PAW double counting   =    101742.09277203  -101738.38266471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.91402292
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.83920773 eV

  energy without entropy =     -934.83920773  energy(sigma->0) =     -934.83920773


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.21: real time    1.21
    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    1.62: real time    1.63

 eigenvalue-minimisations  :  6948
 total energy-change (2. order) :-0.8398085E-05  (-0.1039005E-04)
 number of electron     863.9999967 magnetization 
 augmentation part      122.8615313 magnetization 

 Broyden mixing:
  rms(total) = 0.10612E-02    rms(broyden)= 0.10610E-02
  rms(prec ) = 0.10985E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7432
  4.6717  2.9579  2.7411  2.4114  1.7716  1.0588  1.0588  0.9965  0.9723  0.9723
  0.7439  0.5628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -17278.18723918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53546770
  PAW double counting   =    101740.14670978  -101736.48912164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8035.97675298
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.83921613 eV

  energy without entropy =     -934.83921613  energy(sigma->0) =     -934.83921613


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.09: real time    1.09
    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    1.50: real time    1.51

 eigenvalue-minimisations  :  6190
 total energy-change (2. order) :-0.7803596E-05  (-0.3921322E-05)
 number of electron     863.9999967 magnetization 
 augmentation part      122.8603552 magnetization 

 Broyden mixing:
  rms(total) = 0.26576E-03    rms(broyden)= 0.26549E-03
  rms(prec ) = 0.27482E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6612
  4.4690  3.0846  2.6934  2.4203  1.7542  1.0591  1.0591  1.0259  0.9557  0.9557
  0.7855  0.6666  0.6666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -17278.26047769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53769132
  PAW double counting   =    101741.18585026  -101737.41299633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.02101169
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.83922393 eV

  energy without entropy =     -934.83922393  energy(sigma->0) =     -934.83922393


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4372
 total energy-change (2. order) :-0.4771573E-06  (-0.9057488E-06)
 number of electron     863.9999967 magnetization 
 augmentation part      122.8603552 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49557.51568220
  -Hartree energ DENC   =    -17278.24540082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53694422
  PAW double counting   =    101741.09881022  -101737.33371127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.02758696
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.83922441 eV

  energy without entropy =     -934.83922441  energy(sigma->0) =     -934.83922441


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




 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 -71.5021       2 -71.5018       3 -71.5021       4 -71.4748       5 -71.4747
       6 -71.4743       7 -71.5021       8 -71.5018       9 -71.5021      10 -71.4747
      11 -71.4747      12 -71.4743      13 -71.5021      14 -71.5018      15 -71.5021
      16 -71.4748      17 -71.4747      18 -71.4743      19 -71.5021      20 -71.5021
      21 -71.5018      22 -71.4747      23 -71.4743      24 -71.4748      25 -71.5021
      26 -71.5021      27 -71.5018      28 -71.4747      29 -71.4743      30 -71.4748
      31 -71.5021      32 -71.5021      33 -71.5018      34 -71.4747      35 -71.4743
      36 -71.4748      37 -71.7189      38 -71.7195      39 -71.7194      40 -71.7194
      41 -71.7189      42 -71.7196      43 -71.7189      44 -71.7195      45 -71.7194
      46 -71.7194      47 -71.7189      48 -71.7196      49 -71.7189      50 -71.7195
      51 -71.7194      52 -71.7194      53 -71.7189      54 -71.7196      55 -71.7024
      56 -71.7021      57 -71.7022      58 -71.7022      59 -71.7024      60 -71.7021
      61 -71.7024      62 -71.7021      63 -71.7022      64 -71.7022      65 -71.7024
      66 -71.7021      67 -71.7024      68 -71.7021      69 -71.7022      70 -71.7022
      71 -71.7024      72 -71.7021      73 -71.1919      74 -71.1916      75 -71.1915
      76 -71.1915      77 -71.1919      78 -71.1916      79 -44.6118      80 -44.6113
      81 -44.6119      82 -44.6119      83 -44.6118      84 -44.6113      85 -44.6118
      86 -44.6113      87 -44.6119      88 -44.6119      89 -44.6118      90 -44.6113
      91 -44.6118      92 -44.6113      93 -44.6119      94 -44.6119      95 -44.6118
      96 -44.6113      97 -44.9167      98 -44.9171      99 -44.9160     100 -44.8229
     101 -44.8219     102 -44.8223     103 -44.9171     104 -44.9160     105 -44.9167
     106 -44.8218     107 -44.8222     108 -44.8229     109 -86.5463     110 -86.5461
     111 -86.5463     112 -86.5463     113 -86.5462     114 -86.5461     115 -86.5463
     116 -86.5461     117 -86.5463     118 -86.5463     119 -86.5462     120 -86.5461
     121 -86.5463     122 -86.5461     123 -86.5463     124 -86.5463     125 -86.5462
     126 -86.5461     127 -35.9127     128 -35.9121     129 -35.9118     130 -35.9122
     131 -35.9118     132 -35.9127
 
 
 
 E-fermi :   2.0702     XC(G=0): -10.0083     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0300      2.00000
      2     -36.0298      2.00000
      3     -36.0285      2.00000
      4     -36.0284      2.00000
      5     -36.0278      2.00000
      6     -36.0278      2.00000
      7     -35.9433      2.00000
      8     -35.9433      2.00000
      9     -35.9427      2.00000
     10     -35.9427      2.00000
     11     -35.9412      2.00000
     12     -35.9411      2.00000
     13     -35.7410      2.00000
     14     -35.7397      2.00000
     15     -35.7394      2.00000
     16     -35.7369      2.00000
     17     -35.7369      2.00000
     18     -35.7369      2.00000
     19     -35.7365      2.00000
     20     -35.7363      2.00000
     21     -35.7363      2.00000
     22     -35.7360      2.00000
     23     -35.7360      2.00000
     24     -35.7352      2.00000
     25     -35.7349      2.00000
     26     -35.7349      2.00000
     27     -35.7345      2.00000
     28     -35.7345      2.00000
     29     -35.7340      2.00000
     30     -35.7340      2.00000
     31     -18.3126      2.00000
     32     -18.2928      2.00000
     33     -18.2927      2.00000
     34     -18.2665      2.00000
     35     -18.2665      2.00000
     36     -18.2500      2.00000
     37     -18.2500      2.00000
     38     -18.2457      2.00000
     39     -18.2457      2.00000
     40     -18.2227      2.00000
     41     -18.2226      2.00000
     42     -18.1667      2.00000
     43     -18.1556      2.00000
     44     -18.1556      2.00000
     45     -18.1510      2.00000
     46     -18.1510      2.00000
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    266      -2.3366      2.00000
    267      -2.3364      2.00000
    268      -2.3285      2.00000
    269      -2.3284      2.00000
    270      -2.3283      2.00000
    271      -2.2715      2.00000
    272      -2.2713      2.00000
    273      -2.2075      2.00000
    274      -2.0642      2.00000
    275      -2.0637      2.00000
    276      -1.7389      2.00000
    277      -1.0564      2.00000
    278      -0.9934      2.00000
    279      -0.9850      2.00000
    280      -0.9849      2.00000
    281      -0.9730      2.00000
    282      -0.9729      2.00000
    283      -0.9530      2.00000
    284      -0.8322      2.00000
    285      -0.8321      2.00000
    286      -0.8066      2.00000
    287      -0.7995      2.00000
    288      -0.7994      2.00000
    289      -0.7757      2.00000
    290      -0.7756      2.00000
    291      -0.7542      2.00000
    292      -0.6716      2.00000
    293      -0.6715      2.00000
    294      -0.6109      2.00000
    295      -0.6109      2.00000
    296      -0.5949      2.00000
    297      -0.5646      2.00000
    298      -0.5646      2.00000
    299      -0.5614      2.00000
    300      -0.5613      2.00000
    301      -0.5550      2.00000
    302      -0.5385      2.00000
    303      -0.5384      2.00000
    304      -0.4804      2.00000
    305      -0.4693      2.00000
    306      -0.4692      2.00000
    307      -0.4676      2.00000
    308      -0.4675      2.00000
    309      -0.4596      2.00000
    310      -0.4596      2.00000
    311      -0.4552      2.00000
    312      -0.4152      2.00000
    313      -0.4146      2.00000
    314      -0.3931      2.00000
    315      -0.3931      2.00000
    316      -0.3458      2.00000
    317      -0.3430      2.00000
    318      -0.3190      2.00000
    319      -0.3189      2.00000
    320      -0.3143      2.00000
    321      -0.3035      2.00000
    322      -0.3034      2.00000
    323      -0.2856      2.00000
    324      -0.2476      2.00000
    325      -0.2476      2.00000
    326      -0.2344      2.00000
    327      -0.2153      2.00000
    328      -0.1915      2.00000
    329      -0.1914      2.00000
    330      -0.1486      2.00000
    331      -0.1062      2.00000
    332      -0.0787      2.00000
    333      -0.0450      2.00000
    334      -0.0450      2.00000
    335      -0.0412      2.00000
    336      -0.0412      2.00000
    337       0.0356      2.00000
    338       0.0529      2.00000
    339       0.0768      2.00000
    340       0.1008      2.00000
    341       0.1009      2.00000
    342       0.1153      2.00000
    343       0.1566      2.00000
    344       0.1566      2.00000
    345       0.1665      2.00000
    346       0.1666      2.00000
    347       0.1769      2.00000
    348       0.1770      2.00000
    349       0.2209      2.00000
    350       0.2210      2.00000
    351       0.2262      2.00000
    352       0.2264      2.00000
    353       0.2794      2.00000
    354       0.3164      2.00000
    355       0.3166      2.00000
    356       0.3305      2.00000
    357       0.3360      2.00000
    358       0.4318      2.00000
    359       0.4319      2.00000
    360       0.4600      2.00000
    361       0.4914      2.00000
    362       0.4915      2.00000
    363       0.5062      2.00000
    364       0.5063      2.00000
    365       0.5228      2.00000
    366       0.5610      2.00000
    367       0.8946      2.00000
    368       0.8947      2.00000
    369       0.9142      2.00000
    370       0.9144      2.00000
    371       0.9162      2.00000
    372       0.9453      2.00000
    373       1.0409      2.00000
    374       1.0411      2.00000
    375       1.0445      2.00000
    376       1.0783      2.00000
    377       1.0786      2.00000
    378       1.0943      2.00000
    379       1.1298      2.00000
    380       1.1445      2.00000
    381       1.1614      2.00000
    382       1.1615      2.00000
    383       1.1919      2.00000
    384       1.1921      2.00000
    385       1.2048      2.00000
    386       1.2064      2.00000
    387       1.2198      2.00000
    388       1.2224      2.00000
    389       1.2225      2.00000
    390       1.2488      2.00000
    391       1.2489      2.00000
    392       1.2894      2.00000
    393       1.2895      2.00000
    394       1.2944      2.00000
    395       1.2945      2.00000
    396       1.3166      2.00000
    397       1.3417      2.00000
    398       1.3455      2.00000
    399       1.3457      2.00000
    400       1.3537      2.00000
    401       1.3538      2.00000
    402       1.4096      2.00000
    403       1.4096      2.00000
    404       1.4107      2.00000
    405       1.4472      2.00000
    406       1.4473      2.00000
    407       1.4562      2.00000
    408       1.4787      2.00000
    409       1.4921      2.00000
    410       1.4922      2.00000
    411       1.5030      2.00000
    412       1.5237      2.00000
    413       1.5408      2.00000
    414       1.5409      2.00000
    415       1.5622      2.00000
    416       1.5793      2.00000
    417       1.5795      2.00000
    418       1.5800      2.00000
    419       1.6075      2.00000
    420       1.6077      2.00000
    421       1.6136      2.00000
    422       1.6274      2.00000
    423       1.6276      2.00000
    424       1.6732      2.00000
    425       1.6734      2.00000
    426       1.7384      2.00000
    427       1.7848      2.00000
    428       1.7850      2.00000
    429       1.8039      2.00000
    430       1.8041      2.00000
    431       1.8043      2.00000
    432       1.8175      2.00000
    433       7.5482      0.00000
    434       8.0717      0.00000
    435       8.0725      0.00000
    436       8.1124      0.00000
    437       8.1613      0.00000
    438       8.4307      0.00000
    439       8.4311      0.00000
    440       8.4683      0.00000
    441       8.4688      0.00000
    442       8.4816      0.00000
    443       8.5254      0.00000
    444       8.5535      0.00000
    445       8.5539      0.00000
    446       8.6292      0.00000
    447       8.6300      0.00000
    448       8.6746      0.00000
    449       8.7588      0.00000
    450       8.7591      0.00000
    451       8.7673      0.00000
    452       8.7678      0.00000
    453       8.8132      0.00000
    454       8.8445      0.00000
    455       8.8450      0.00000
    456       8.8785      0.00000
    457       8.9035      0.00000
    458       8.9057      0.00000
    459       8.9067      0.00000
    460       8.9393      0.00000
    461       8.9707      0.00000
    462       8.9807      0.00000
    463       8.9823      0.00000
    464       8.9892      0.00000
    465       8.9932      0.00000
    466       9.0778      0.00000
    467       9.0900      0.00000
    468       9.0950      0.00000
    469       9.1569      0.00000
    470       9.1607      0.00000
    471       9.1691      0.00000
    472       9.1704      0.00000
    473       9.1748      0.00000
    474       9.2139      0.00000
    475       9.2192      0.00000
    476       9.2532      0.00000
    477       9.2631      0.00000
    478       9.2694      0.00000
    479       9.2796      0.00000
    480       9.2980      0.00000
    481       9.3288      0.00000
    482       9.3514      0.00000
    483       9.3529      0.00000
    484       9.3594      0.00000
    485       9.3773      0.00000
    486       9.3858      0.00000
    487       9.3905      0.00000
    488       9.3936      0.00000
    489       9.4064      0.00000
    490       9.4341      0.00000
    491       9.4374      0.00000
    492       9.4410      0.00000
    493       9.4455      0.00000
    494       9.4554      0.00000
    495       9.4638      0.00000
    496       9.4738      0.00000
    497       9.4856      0.00000
    498       9.4953      0.00000
    499       9.5084      0.00000
    500       9.5163      0.00000
    501       9.5270      0.00000
    502       9.5555      0.00000
    503       9.5633      0.00000
    504       9.6015      0.00000
    505       9.6224      0.00000
    506       9.6428      0.00000
    507       9.6638      0.00000
    508       9.7045      0.00000
    509       9.7318      0.00000
    510       9.7535      0.00000
    511       9.7862      0.00000
    512       9.8181      0.00000
    513       9.8248      0.00000
    514       9.8505      0.00000
    515       9.8721      0.00000
    516       9.8927      0.00000
    517       9.9204      0.00000
    518       9.9511      0.00000
    519       9.9709      0.00000
    520      10.0325      0.00000
    521      10.0733      0.00000
    522      10.1259      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.375 -15.073   0.023  -0.066  -0.043  -0.029   0.083   0.054
-15.073  18.379  -0.029   0.084   0.055   0.037  -0.106  -0.069
  0.023  -0.029  -8.566   0.026   0.020  10.306  -0.034  -0.027
 -0.066   0.084   0.026  -8.644  -0.053  -0.034  10.411   0.071
 -0.043   0.055   0.020  -0.053  -8.596  -0.027   0.071  10.347
 -0.029   0.037  10.306  -0.034  -0.027 -12.252   0.046   0.036
  0.083  -0.106  -0.034  10.411   0.071   0.046 -12.392  -0.095
  0.054  -0.069  -0.027   0.071  10.347   0.036  -0.095 -12.307
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.085   0.250   0.165  -0.037   0.110   0.072
  0.522   0.138  -0.080   0.234   0.153  -0.020   0.061   0.040
 -0.085  -0.080   2.210  -0.037  -0.043   0.262  -0.036  -0.030
  0.250   0.234  -0.037   2.378   0.112  -0.036   0.378   0.080
  0.165   0.153  -0.043   0.112   2.261  -0.030   0.080   0.306
 -0.037  -0.020   0.262  -0.036  -0.030   0.035  -0.011  -0.009
  0.110   0.061  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.306  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16859.64861-16859.66402-15838.67013    -0.00515    -0.00009    -0.00024
  Hartree  5611.20451  5611.19477  6055.89090    -0.00414    -0.00004    -0.00004
  E(xc)   -4053.21384 -4053.21399 -4048.48597    -0.00013    -0.00000    -0.00000
  Local   -2020.24304 -2020.22109 -3390.37054     0.00665     0.00011     0.00027
  n-local -2181.01441 -2181.01423 -2195.59649     0.00261    -0.00001     0.00001
  augment  1164.45065  1164.45276  1163.48070    -0.00028     0.00000    -0.00000
  Kinetic 15134.42100 15134.42021 15047.90365    -0.00061     0.00001     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.08263   -45.08447   -46.88675    -0.00106    -0.00002    -0.00000
  in kB     -44.08509   -44.08689   -45.84929    -0.00104    -0.00002    -0.00000
  external pressure =      -44.67 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
 -----------------------------------------------------------------------------------------------
   0.945E+02 0.499E+01 0.101E+03   -.112E+03 0.430E+01 -.128E+03   0.176E+02 -.929E+01 0.269E+02   0.353E-03 -.160E-04 0.175E-03
   0.944E+02 0.495E+01 0.101E+03   -.112E+03 0.434E+01 -.128E+03   0.175E+02 -.929E+01 0.269E+02   0.362E-03 -.306E-04 0.172E-03
   0.945E+02 0.498E+01 0.101E+03   -.112E+03 0.431E+01 -.128E+03   0.176E+02 -.929E+01 0.269E+02   0.367E-03 -.268E-04 0.181E-03
   -.882E+02 -.985E+00 -.102E+03   0.105E+03 -.959E+01 0.130E+03   -.163E+02 0.106E+02 -.274E+02   -.316E-03 0.478E-04 -.216E-03
   -.882E+02 -.100E+01 -.102E+03   0.105E+03 -.957E+01 0.130E+03   -.163E+02 0.106E+02 -.274E+02   -.312E-03 0.296E-04 -.204E-03
   -.882E+02 -.980E+00 -.102E+03   0.105E+03 -.960E+01 0.130E+03   -.164E+02 0.106E+02 -.274E+02   -.315E-03 0.328E-04 -.216E-03
   -.515E+02 0.793E+02 0.101E+03   0.523E+02 -.992E+02 -.128E+03   -.735E+00 0.198E+02 0.269E+02   -.167E-03 0.330E-03 0.172E-03
   -.515E+02 0.793E+02 0.101E+03   0.522E+02 -.991E+02 -.128E+03   -.728E+00 0.198E+02 0.269E+02   -.168E-03 0.317E-03 0.171E-03
   -.515E+02 0.793E+02 0.101E+03   0.523E+02 -.992E+02 -.128E+03   -.739E+00 0.199E+02 0.269E+02   -.164E-03 0.338E-03 0.176E-03
   0.450E+02 -.759E+02 -.102E+03   -.440E+02 0.954E+02 0.130E+03   -.989E+00 -.194E+02 -.274E+02   0.132E-03 -.282E-03 -.220E-03
   0.450E+02 -.759E+02 -.102E+03   -.440E+02 0.954E+02 0.130E+03   -.987E+00 -.194E+02 -.274E+02   0.133E-03 -.305E-03 -.208E-03
   0.450E+02 -.759E+02 -.102E+03   -.440E+02 0.954E+02 0.130E+03   -.985E+00 -.195E+02 -.274E+02   0.136E-03 -.294E-03 -.214E-03
   -.429E+02 -.843E+02 0.101E+03   0.597E+02 0.949E+02 -.128E+03   -.168E+02 -.106E+02 0.269E+02   -.195E-03 -.307E-03 0.172E-03
   -.429E+02 -.842E+02 0.101E+03   0.597E+02 0.948E+02 -.128E+03   -.168E+02 -.106E+02 0.269E+02   -.209E-03 -.291E-03 0.168E-03
   -.429E+02 -.843E+02 0.101E+03   0.597E+02 0.948E+02 -.128E+03   -.168E+02 -.106E+02 0.269E+02   -.204E-03 -.308E-03 0.176E-03
   0.433E+02 0.769E+02 -.102E+03   -.606E+02 -.858E+02 0.130E+03   0.173E+02 0.887E+01 -.274E+02   0.192E-03 0.262E-03 -.213E-03
   0.432E+02 0.769E+02 -.102E+03   -.606E+02 -.858E+02 0.130E+03   0.173E+02 0.887E+01 -.274E+02   0.178E-03 0.253E-03 -.203E-03
   0.433E+02 0.769E+02 -.102E+03   -.606E+02 -.858E+02 0.130E+03   0.173E+02 0.887E+01 -.274E+02   0.198E-03 0.261E-03 -.209E-03
   -.945E+02 -.498E+01 0.101E+03   0.112E+03 -.431E+01 -.128E+03   -.176E+02 0.929E+01 0.269E+02   -.370E-03 0.221E-04 0.170E-03
   -.945E+02 -.499E+01 0.101E+03   0.112E+03 -.430E+01 -.128E+03   -.176E+02 0.929E+01 0.269E+02   -.352E-03 0.230E-04 0.161E-03
   -.944E+02 -.495E+01 0.101E+03   0.112E+03 -.434E+01 -.128E+03   -.175E+02 0.929E+01 0.269E+02   -.364E-03 0.173E-04 0.167E-03
   0.882E+02 0.100E+01 -.102E+03   -.105E+03 0.957E+01 0.130E+03   0.163E+02 -.106E+02 -.274E+02   0.317E-03 -.322E-04 -.197E-03
   0.882E+02 0.980E+00 -.102E+03   -.105E+03 0.960E+01 0.130E+03   0.164E+02 -.106E+02 -.274E+02   0.320E-03 -.420E-04 -.231E-03
   0.882E+02 0.985E+00 -.102E+03   -.105E+03 0.959E+01 0.130E+03   0.163E+02 -.106E+02 -.274E+02   0.314E-03 -.477E-04 -.213E-03
   0.515E+02 -.793E+02 0.101E+03   -.523E+02 0.992E+02 -.128E+03   0.739E+00 -.199E+02 0.269E+02   0.171E-03 -.324E-03 0.176E-03
   0.515E+02 -.793E+02 0.101E+03   -.523E+02 0.992E+02 -.128E+03   0.735E+00 -.198E+02 0.269E+02   0.167E-03 -.330E-03 0.177E-03
   0.515E+02 -.793E+02 0.101E+03   -.522E+02 0.991E+02 -.128E+03   0.728E+00 -.198E+02 0.269E+02   0.166E-03 -.331E-03 0.169E-03
   -.450E+02 0.759E+02 -.102E+03   0.440E+02 -.954E+02 0.130E+03   0.987E+00 0.194E+02 -.274E+02   -.140E-03 0.303E-03 -.222E-03
   -.450E+02 0.759E+02 -.102E+03   0.440E+02 -.954E+02 0.130E+03   0.985E+00 0.195E+02 -.274E+02   -.137E-03 0.286E-03 -.215E-03
   -.450E+02 0.759E+02 -.102E+03   0.440E+02 -.954E+02 0.130E+03   0.989E+00 0.194E+02 -.274E+02   -.127E-03 0.299E-03 -.219E-03
   0.429E+02 0.843E+02 0.101E+03   -.597E+02 -.948E+02 -.128E+03   0.168E+02 0.106E+02 0.269E+02   0.202E-03 0.310E-03 0.174E-03
   0.429E+02 0.843E+02 0.101E+03   -.597E+02 -.949E+02 -.128E+03   0.168E+02 0.106E+02 0.269E+02   0.185E-03 0.304E-03 0.162E-03
   0.429E+02 0.842E+02 0.101E+03   -.597E+02 -.948E+02 -.128E+03   0.168E+02 0.106E+02 0.269E+02   0.202E-03 0.299E-03 0.160E-03
   -.432E+02 -.769E+02 -.102E+03   0.606E+02 0.858E+02 0.130E+03   -.173E+02 -.887E+01 -.274E+02   -.182E-03 -.247E-03 -.203E-03
   -.433E+02 -.769E+02 -.102E+03   0.606E+02 0.858E+02 0.130E+03   -.173E+02 -.887E+01 -.274E+02   -.194E-03 -.251E-03 -.203E-03
   -.433E+02 -.769E+02 -.102E+03   0.606E+02 0.858E+02 0.130E+03   -.173E+02 -.887E+01 -.274E+02   -.202E-03 -.264E-03 -.218E-03
   -.636E+02 -.252E+02 0.274E-01   0.893E+02 0.446E+02 0.443E-01   -.257E+02 -.194E+02 -.722E-01   -.363E-03 -.165E-03 0.138E-04
   -.636E+02 -.252E+02 0.565E-01   0.893E+02 0.446E+02 0.149E-01   -.257E+02 -.194E+02 -.719E-01   -.350E-03 -.175E-03 0.413E-05
   -.636E+02 -.253E+02 0.303E-01   0.893E+02 0.446E+02 0.437E-01   -.257E+02 -.194E+02 -.745E-01   -.368E-03 -.177E-03 0.470E-05
   0.636E+02 0.253E+02 0.303E-01   -.893E+02 -.446E+02 0.438E-01   0.257E+02 0.194E+02 -.745E-01   0.364E-03 0.183E-03 0.132E-05
   0.636E+02 0.252E+02 0.274E-01   -.893E+02 -.446E+02 0.443E-01   0.257E+02 0.194E+02 -.721E-01   0.362E-03 0.166E-03 0.999E-05
   0.636E+02 0.252E+02 0.567E-01   -.893E+02 -.446E+02 0.147E-01   0.257E+02 0.194E+02 -.719E-01   0.352E-03 0.169E-03 0.238E-05
   0.536E+02 -.425E+02 0.276E-01   -.833E+02 0.550E+02 0.441E-01   0.296E+02 -.126E+02 -.721E-01   0.316E-03 -.225E-03 0.113E-04
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 -----------------------------------------------------------------------------------------------
   -.498E-04 0.190E-03 -.147E+03   0.716E-12 -.195E-12 0.782E-12   -.404E-04 -.188E-03 0.147E+03   0.467E-04 0.300E-04 0.487E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83643      0.67913      0.42492         0.002905      0.000387      0.001875
      2.83650      0.67906      7.33639         0.002898     -0.000032      0.002501
      2.83599      0.67898     14.24817         0.003158     -0.000134      0.002621
      1.87292      7.54815      6.38304         0.000009      0.001877     -0.002673
      1.87277      7.54809     13.29436         0.000092      0.001538     -0.002494
      1.87335      7.54831     20.20579        -0.000084      0.001838     -0.003096
      7.54581      2.11685      0.42492        -0.001777      0.002282      0.001841
      7.54583      2.11694      7.33639        -0.001417      0.002520      0.002503
      7.54615      2.11654     14.24817        -0.001454      0.002779      0.002592
     -2.69727      6.12034      6.38305        -0.001630     -0.000911     -0.002660
     -2.69715      6.12023     13.29436        -0.001382     -0.000670     -0.002496
     -2.69763      6.12062     20.20579        -0.001558     -0.000979     -0.003057
      3.94601      5.47643      0.42492        -0.001111     -0.002698      0.001865
      3.94591      5.47640      7.33639        -0.001474     -0.002494      0.002510
      3.94610      5.47688     14.24817        -0.001696     -0.002666      0.002615
      0.82435      2.87633      6.38305         0.001641     -0.000940     -0.002714
      0.82438      2.87649     13.29436         0.001281     -0.000858     -0.002495
      0.82429      2.87588     20.20579         0.001624     -0.000851     -0.003075
      1.94009      7.59342      3.88089        -0.003126      0.000134      0.002562
      1.93965      7.59328     10.79219        -0.002909     -0.000370      0.001896
      1.93958      7.59335     17.70367        -0.002931      0.000076      0.002629
      2.90330      0.72432      2.92708        -0.000070     -0.001532     -0.002543
      2.90273      0.72410      9.83852         0.000049     -0.001798     -0.003021
      2.90315      0.72426     16.75032        -0.000004     -0.001852     -0.002673
     -2.77007      6.15587      3.88090         0.001434     -0.002774      0.002549
     -2.76973      6.15556     10.79220         0.001761     -0.002317      0.001880
     -2.76976      6.15546     17.70367         0.001402     -0.002549      0.002543
      7.47323      2.15218      2.92709         0.001370      0.000675     -0.002511
      7.47371      2.15179      9.83852         0.001541      0.000953     -0.003030
      7.47335      2.15207     16.75032         0.001616      0.000890     -0.002629
      0.82998      2.79553      3.88090         0.001700      0.002649      0.002586
      0.83007      2.79598     10.79220         0.001146      0.002699      0.001901
      0.83017      2.79601     17.70367         0.001511      0.002497      0.002552
      3.95169      5.39592      2.92708        -0.001275      0.000839     -0.002515
      3.95179      5.39652      9.83852        -0.001586      0.000856     -0.003035
      3.95172      5.39608     16.75032        -0.001599      0.000940     -0.002667
     -0.84853      4.03059      1.67307        -0.003694     -0.002873     -0.000420
     -0.84834      4.03048      8.58467        -0.000798     -0.000633     -0.000489
     -0.84860      4.03058     15.49630        -0.001898     -0.001539     -0.000516
      5.62468      4.24183      5.12902         0.001770      0.001421     -0.000524
      5.62461      4.24182     12.04035         0.003616      0.002809     -0.000408
      5.62442      4.24193     18.95194         0.000657      0.000514     -0.000491
      1.70975      5.52226      1.67307         0.004357     -0.001767     -0.000417
      1.70975      5.52248      8.58466         0.000969     -0.000378     -0.000495
      1.70979      5.52220     15.49629         0.002316     -0.000887     -0.000520
      3.06629      2.75021      5.12902        -0.002186      0.000840     -0.000527
      3.06633      2.75015     12.04034        -0.004243      0.001728     -0.000412
      3.06633      2.74993     18.95194        -0.000815      0.000319     -0.000485
     -0.86122      6.99197      1.67307        -0.000650      0.004688     -0.000425
     -0.86141      6.99186      8.58467        -0.000149      0.000997     -0.000491
     -0.86119      6.99203     15.49630        -0.000402      0.002528     -0.000510
      5.63727      1.28038      5.12902         0.000373     -0.002334     -0.000518
      5.63730      1.28044     12.04035         0.000619     -0.004533     -0.000412
      5.63749      1.28055     18.95194         0.000122     -0.000836     -0.000492
      5.02433      1.03178      1.62899        -0.001943     -0.001281      0.001798
      5.02407      1.03172      8.54089        -0.002744     -0.002015      0.001923
      5.02399      1.03192     15.45187        -0.002517     -0.001989      0.001967
     -0.24792      7.24049      5.08459         0.002501      0.002011      0.001955
     -0.24825      7.24063     11.99627         0.001946      0.001309      0.001798
     -0.24799      7.24069     18.90817         0.002810      0.002086      0.001920
      6.14645      3.83530      1.62899         0.002063     -0.001035      0.001795
      6.14663      3.83511      8.54089         0.003115     -0.001367      0.001924
      6.14649      3.83494     15.45186         0.002944     -0.001171      0.001969
     -1.37041      4.43747      5.08459        -0.002964      0.001156      0.001956
     -1.37037      4.43711     11.99626        -0.002101      0.001036      0.001805
     -1.37055      4.43730     18.90816        -0.003172      0.001374      0.001927
      3.15747      3.40532      1.62899        -0.000137      0.002331      0.001798
      3.15755      3.40558      8.54089        -0.000372      0.003422      0.001929
      3.15776      3.40554     15.45187        -0.000464      0.003168      0.001966
      1.61832      4.86687      5.08459         0.000486     -0.003213      0.001958
      1.61861      4.86708     11.99627         0.000153     -0.002356      0.001810
      1.61853      4.86683     18.90817         0.000397     -0.003487      0.001929
      4.77608      8.27241      1.90394         0.000005      0.000005     -0.000657
      4.77608      8.27241      8.81511        -0.000005     -0.000001      0.000739
      4.77608      8.27241     15.72648         0.000010     -0.000003     -0.002146
     -0.00000      0.00000      5.35920        -0.000006     -0.000002     -0.002220
     -0.00000      0.00000     12.27122        -0.000008     -0.000004     -0.000545
      9.55216      0.00000     19.18238         0.000003     -0.000000      0.000765
      1.19699      2.07328      1.65556        -0.000493      0.000883     -0.000047
      1.19702      2.07327      8.56705        -0.000206      0.000863     -0.000018
      1.19697      2.07351     15.47849        -0.000328      0.000689      0.000197
      3.57911      6.19890      5.11122         0.000303     -0.000669      0.000205
      3.57909      6.19913     12.02283         0.000470     -0.000871     -0.000045
      3.57905      6.19913     18.93433         0.000190     -0.000856     -0.000009
      2.38208      8.27239      1.65556        -0.000505     -0.000870     -0.000026
      7.15814      0.00001      8.56705        -0.000634     -0.000613     -0.000000
      2.38189      8.27226     15.47849        -0.000415     -0.000629      0.000198
      2.39419      0.00015      5.11121         0.000425      0.000607      0.000219
      2.39400      0.00002     12.02283         0.000511      0.000846     -0.000040
     -2.38206      8.27240     18.93433         0.000628      0.000579      0.000007
     -3.57906      6.19915      1.65556         0.001007     -0.000010     -0.000023
      5.97307      6.19912      8.56705         0.000854     -0.000245     -0.000006
     -3.57885      6.19906     15.47849         0.000754     -0.000051      0.000208
      8.35493      2.07335      5.11121        -0.000742      0.000065      0.000220
      8.35514      2.07326     12.02283        -0.000989      0.000022     -0.000034
     -1.19700      2.07329     18.93433        -0.000823      0.000254      0.000000
     -0.00000      5.51494      6.84727        -0.000001     -0.000001     -0.000635
     -0.00000      5.51494     13.75898        -0.000001     -0.000000     -0.000202
     -0.00000      5.51494     20.67028        -0.000001      0.000003     -0.000164
      4.77608      2.75747      6.82639         0.000000     -0.000002      0.001955
      4.77608      2.75747     13.73775         0.000002     -0.000003      0.001714
      4.77608      2.75747     20.64939        -0.000005     -0.000003      0.002017
      4.77608      2.75747      3.39170        -0.000002     -0.000003     -0.000196
      4.77608      2.75747     10.30300        -0.000004     -0.000002     -0.000157
      4.77608      2.75747     17.21455         0.000002      0.000003     -0.000638
     -0.00000      5.51494      3.37048        -0.000000      0.000002      0.001729
     -0.00000      5.51494     10.28211         0.000006      0.000002      0.001998
      0.00000      5.51494     17.19367        -0.000000     -0.000003      0.001947
      3.67133      0.25032      1.66378         0.000244     -0.002280      0.000046
      3.67114      0.25008      8.57541        -0.000633      0.003424     -0.000086
      3.67109      0.25029     15.48696        -0.000191      0.000692     -0.001062
      1.10498      8.02212      5.11968         0.000206     -0.000912     -0.000993
      1.10475      8.02209     12.03105        -0.000241      0.002094     -0.000020
      1.10494      8.02233     18.94268         0.000644     -0.003692     -0.000056
      7.49971      3.05431      1.66378         0.001823      0.001360      0.000055
      7.50001      3.05426      8.57541        -0.002636     -0.002260     -0.000080
      7.49986      3.05412     15.48696        -0.000557     -0.000558     -0.001061
     -2.72378      5.21829      5.11968         0.000731      0.000683     -0.000984
     -2.72364      5.21810     12.03105        -0.001691     -0.001266     -0.000002
     -2.72394      5.21815     18.94268         0.002854      0.002422     -0.000091
      3.15719      4.96778      1.66378        -0.002098      0.000899      0.000029
      3.15708      4.96807      8.57541         0.003246     -0.001185     -0.000088
      3.15728      4.96801     15.48695         0.000756     -0.000201     -0.001049
      1.61880      3.30440      5.11968        -0.000937      0.000290     -0.000975
      1.61889      3.30462     12.03105         0.001942     -0.000828     -0.000033
      1.61900      3.30434     18.94268        -0.003487      0.001288     -0.000082
     -0.00000      0.00000      6.33766        -0.000000     -0.000001     -0.000622
      9.55216      0.00000     13.24973        -0.000001     -0.000000     -0.003372
      9.55216      0.00000     20.16093        -0.000001     -0.000001     -0.005037
      4.77608      8.27241      2.88246         0.000002      0.000001     -0.003266
     -4.77608      8.27241      9.79366         0.000001     -0.000000     -0.005007
      4.77608      8.27241     16.70494         0.000002     -0.000001     -0.000688
 -----------------------------------------------------------------------------------
    total drift:                               -0.000043      0.000032      0.005900


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.83922441 eV

  energy  without entropy=     -934.83922441  energy(sigma->0) =     -934.83922441
 


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


    POTLOK:  cpu time    0.07: real time    0.07


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   32.30: real time   32.50
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    75775. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24828. kBytes
   fftplans  :       3776. kBytes
   grid      :       7346. kBytes
   one-center:        171. kBytes
   wavefun   :       9654. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       46.523
                            User time (sec):       41.307
                          System time (sec):        5.216
                         Elapsed time (sec):       45.278
  
                   Maximum memory used (kb):       99932.
                   Average memory used (kb):           0.
  
                          Minor page faults:        30259
                          Major page faults:            0
                 Voluntary context switches:         1399
