 vasp.5.3.5 31Mar14 (build Feb 15 2017 00:18:04) complex                        
  
 executed on             LinuxIFC date 2017.08.18  18:14:30
 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                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.1, (03/28/14)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ca5 H O13 P3                            
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.343  0.083  0.020- 109 1.55  90 2.37  79 2.49
   2  0.337  0.085  0.353- 110 1.55  88 2.40  80 2.49
   3  0.343  0.084  0.687- 111 1.56  89 2.34  81 2.50
   4  0.644  0.913  0.309- 112 1.56  86 2.32
   5  0.656  0.919  0.641- 113 1.55  87 2.39  83 2.48
   6  0.650  0.914  0.975- 114 1.55  85 2.34  84 2.54
   7  0.916  0.257  0.020- 115 1.55  96 2.37  85 2.47
   8  0.918  0.253  0.352- 116 1.55  94 2.40  86 2.51
   9  0.914  0.256  0.686- 117 1.56  95 2.34  87 2.49
  10  0.099  0.741  0.309- 118 1.56  92 2.27  88 2.55
  11  0.089  0.743  0.642- 119 1.55  93 2.38  89 2.49
  12  0.091  0.741  0.975- 120 1.55  91 2.34  90 2.52
  13  0.749  0.671  0.023- 121 1.55  84 2.37  91 2.44
  14  0.777  0.713  0.366- 122 1.58  82 2.55
  15  0.750  0.671  0.690- 123 1.55  83 2.30  93 2.45
  16  0.259  0.348  0.307- 124 1.56  80 2.31  94 2.53
  17  0.247  0.323  0.637- 125 1.55  81 2.39  95 2.42
  18  0.257  0.342  0.974- 126 1.55  79 2.33  96 2.49
  19  0.674  0.922  0.189- 112 1.55  85 2.40  82 2.42
  20  0.656  0.913  0.520- 113 1.56  86 2.33  83 2.53
  21  0.665  0.918  0.854- 114 1.55  87 2.35  84 2.47
  22  0.348  0.091  0.141- 109 1.56  88 2.31  79 2.50
  23  0.330  0.088  0.473- 110 1.55  89 2.39  80 2.45
  24  0.347  0.091  0.808- 111 1.55  90 2.36  81 2.49
  25  0.076  0.746  0.189- 118 1.55  91 2.38  88 2.45
  26  0.086  0.740  0.522- 119 1.56  92 2.27  89 2.52
  27  0.081  0.745  0.855- 120 1.55  93 2.34  90 2.47
  28  0.914  0.261  0.140- 115 1.55  94 2.31  85 2.52
  29  0.924  0.253  0.472- 116 1.55  95 2.36  86 2.50
  30  0.916  0.261  0.807- 117 1.55  96 2.35  87 2.50
  31  0.263  0.349  0.187- 124 1.55  79 2.41  94 2.48
  32  0.272  0.361  0.516- 125 1.56  80 2.33
  33  0.261  0.346  0.853- 126 1.56  81 2.36  96 2.51
  34  0.737  0.647  0.143- 121 1.56  82 2.33  91 2.57
  35  0.726  0.637  0.482- 122 1.54  83 2.34
  36  0.735  0.645  0.810- 123 1.55  84 2.36  93 2.54
  37  0.155  0.487  0.079- 115 1.55 106 2.38  99 2.44
  38  0.151  0.498  0.412- 116 1.56  97 2.46 107 2.49
  39  0.156  0.486  0.745- 117 1.55  98 2.40 108 2.44
  40  0.845  0.519  0.252- 118 1.55 100 2.39 103 2.53
  41  0.848  0.512  0.583- 119 1.55 104 2.40 101 2.42
  42  0.846  0.514  0.916- 120 1.55 102 2.40 105 2.44
  43  0.514  0.669  0.082- 121 1.55 106 2.36  99 2.47
  44  0.517  0.676  0.416- 122 1.55 107 2.41  97 2.48
  45  0.514  0.670  0.748- 123 1.55 108 2.41  98 2.43
  46  0.486  0.330  0.248- 124 1.55 100 2.39 103 2.46
  47  0.488  0.333  0.580- 125 1.55 104 2.35 101 2.46
  48  0.488  0.333  0.914- 126 1.55 105 2.41 102 2.42
  49  0.332  0.846  0.082- 109 1.55 106 2.41  99 2.44
  50  0.333  0.850  0.416- 110 1.55  92 2.50  97 2.50 107 2.51
  51  0.332  0.847  0.749- 111 1.55  98 2.38 108 2.43
  52  0.667  0.155  0.246- 112 1.55 100 2.34 103 2.46
  53  0.671  0.158  0.578- 113 1.55 104 2.44 101 2.44
  54  0.668  0.156  0.913- 114 1.55 102 2.39 105 2.44
  55  0.590  0.124  0.081- 109 1.56  85 2.37 102 2.46 103 2.46
  56  0.582  0.132  0.416- 110 1.56  86 2.27 100 2.43 104 2.47
  57  0.589  0.125  0.747- 111 1.56  87 2.37 101 2.42 105 2.49
  58  0.413  0.874  0.241- 112 1.56  88 2.37 106 2.44  97 2.47
  59  0.412  0.879  0.579- 113 1.56  89 2.36 107 2.45  98 2.48
  60  0.412  0.876  0.911- 114 1.56  90 2.37 108 2.44  99 2.47
  61  0.876  0.465  0.079- 115 1.56  91 2.37 103 2.45 102 2.47
  62  0.866  0.450  0.413- 116 1.57  92 2.27 104 2.42 100 2.46
  63  0.877  0.465  0.746- 117 1.56  93 2.37 101 2.45 105 2.48
  64  0.122  0.535  0.243- 118 1.56  94 2.36 106 2.44  97 2.53
  65  0.127  0.536  0.582- 119 1.56  95 2.37 107 2.44  98 2.49
  66  0.125  0.537  0.912- 120 1.56  96 2.37 108 2.43  99 2.48
  67  0.538  0.414  0.077- 121 1.56  79 2.37 102 2.44 103 2.47
  68  0.549  0.430  0.401- 122 1.56 100 2.38  80 2.39
  69  0.536  0.414  0.742- 123 1.56  81 2.37 101 2.42 105 2.53
  70  0.471  0.591  0.249- 124 1.56  82 2.37  97 2.42 106 2.53
  71  0.461  0.587  0.588- 125 1.56  83 2.36  98 2.43 107 2.47
  72  0.465  0.590  0.915- 126 1.56  84 2.37  99 2.45 108 2.45
  73  0.002  0.002  0.092- 130 0.98  85 2.40  91 2.41  79 2.41
  74  0.980  0.973  0.424- 131 0.98 133 1.05
  75  0.001  0.001  0.760- 132 0.98  93 2.40  87 2.40  81 2.40
  76  0.004  0.003  0.258- 127 0.98  82 2.39  94 2.40  88 2.41
  77  0.996  0.997  0.585- 128 0.98  83 2.39  89 2.40  95 2.42
  78  0.001  0.001  0.925- 129 0.98  84 2.40  90 2.41  96 2.41
  79  0.253  0.252  0.079-  18 2.33  67 2.37  73 2.41  31 2.41   1 2.49  22 2.50
  80  0.263  0.266  0.412-  16 2.31  32 2.33  68 2.39  23 2.45   2 2.49 110 3.03
  81  0.250  0.251  0.747-  33 2.36  69 2.37  17 2.39  75 2.40  24 2.49   3 2.50
  82  0.756  0.753  0.246-  34 2.33  70 2.37  76 2.39  19 2.42  14 2.55
  83  0.745  0.747  0.585-  15 2.30  35 2.34  71 2.36  77 2.39   5 2.48  20 2.53
  84  0.750  0.750  0.914-  36 2.36  13 2.37  72 2.37  78 2.40  21 2.47   6 2.54
  85  0.752  0.001  0.079-   6 2.34  55 2.37  19 2.40  73 2.40   7 2.47  28 2.52
  86  0.726  0.002  0.414-  56 2.27   4 2.32  20 2.33  29 2.50   8 2.51 116 3.05
  87  0.751  0.001  0.748-  21 2.35  57 2.37   5 2.39  75 2.40   9 2.49  30 2.50
  88  0.254  0.001  0.244-  22 2.31  58 2.37   2 2.40  76 2.41  25 2.45  10 2.55
  89  0.251  0.002  0.582-   3 2.34  59 2.36  23 2.39  77 2.40  11 2.49  26 2.52
  90  0.252  0.001  0.913-  24 2.36   1 2.37  60 2.37  78 2.41  27 2.47  12 2.52
  91  0.002  0.751  0.080-  12 2.34  61 2.37  25 2.38  73 2.41  13 2.44  34 2.57
  92  0.032  0.723  0.415-  10 2.27  26 2.27  62 2.27  50 2.50
  93  0.000  0.751  0.749-  27 2.34  63 2.37  11 2.38  75 2.40  15 2.45  36 2.54
  94  0.002  0.251  0.243-  28 2.31  64 2.36   8 2.40  76 2.40  31 2.48  16 2.53
  95  0.998  0.250  0.581-   9 2.34  29 2.36  65 2.37  77 2.42  17 2.42
  96  0.001  0.251  0.913-  30 2.35  66 2.37   7 2.37  78 2.41  18 2.49  33 2.51
  97  0.339  0.673  0.328-  70 2.42  38 2.46  58 2.47  44 2.48  50 2.50  64 2.53
  98  0.335  0.676  0.667-  51 2.38  39 2.40  45 2.43  71 2.43  59 2.48  65 2.49
  99  0.335  0.672  0.997-  37 2.44  49 2.44  72 2.45  43 2.47  60 2.47  66 2.48
 100  0.663  0.323  0.327-  52 2.34  68 2.38  40 2.39  46 2.39  56 2.43  62 2.46
 101  0.667  0.328  0.664-  69 2.42  41 2.42  57 2.42  53 2.44  63 2.45  47 2.46
 102  0.666  0.329  0.996-  54 2.39  42 2.40  48 2.42  67 2.44  55 2.46  61 2.47
 103  0.668  0.338  0.162-  61 2.45  46 2.46  55 2.46  52 2.46  67 2.47  40 2.53
 104  0.668  0.346  0.499-  47 2.35  41 2.40  62 2.42  53 2.44  56 2.47
 105  0.668  0.338  0.831-  48 2.41  42 2.44  54 2.44  63 2.48  57 2.49  69 2.53
 106  0.332  0.660  0.161-  43 2.36  37 2.38  49 2.41  58 2.44  64 2.44  70 2.53
 107  0.337  0.663  0.500-  44 2.41  65 2.44  59 2.45  71 2.47  38 2.49  50 2.51
 108  0.333  0.663  0.830-  45 2.41  66 2.43  51 2.43  60 2.44  39 2.44  72 2.45
 109  0.401  0.031  0.081-  49 1.55   1 1.55  22 1.56  55 1.56
 110  0.393  0.034  0.415-  23 1.55   2 1.55  50 1.55  56 1.56  80 3.03
 111  0.400  0.032  0.748-  24 1.55  51 1.55   3 1.56  57 1.56
 112  0.601  0.970  0.246-  19 1.55  52 1.55   4 1.56  58 1.56
 113  0.601  0.972  0.580-   5 1.55  53 1.55  20 1.56  59 1.56
 114  0.601  0.971  0.913-  54 1.55   6 1.55  21 1.55  60 1.56
 115  0.970  0.370  0.079-  37 1.55   7 1.55  28 1.55  61 1.56
 116  0.969  0.364  0.412-  29 1.55   8 1.55  38 1.56  62 1.57  86 3.05
 117  0.970  0.370  0.746-  30 1.55  39 1.55   9 1.56  63 1.56
 118  0.031  0.632  0.248-  25 1.55  40 1.55  64 1.56  10 1.56
 119  0.032  0.630  0.583-  41 1.55  11 1.55  26 1.56  65 1.56
 120  0.031  0.632  0.915-  42 1.55  27 1.55  12 1.55  66 1.56
 121  0.632  0.602  0.081-  13 1.55  43 1.55  34 1.56  67 1.56
 122  0.639  0.614  0.417-  35 1.54  44 1.55  68 1.56  14 1.58
 123  0.631  0.602  0.748-  45 1.55  36 1.55  15 1.55  69 1.56
 124  0.372  0.402  0.247-  46 1.55  31 1.55  16 1.56  70 1.56
 125  0.369  0.399  0.581-  17 1.55  47 1.55  71 1.56  32 1.56
 126  0.370  0.401  0.914-  48 1.55  18 1.55  33 1.56  72 1.56
 127  0.013  0.012  0.305-  76 0.98
 128  0.999  0.001  0.632-  77 0.98
 129  0.003  0.004  0.972-  78 0.98
 130  0.004  0.004  0.139-  73 0.98
 131  0.969  0.956  0.471-  74 0.98
 132  0.003  0.004  0.807-  75 0.98
 133  0.893  0.868  0.401-  74 1.05
 

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 =    133
   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   7
 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  = 0.5000    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.               =      12.32        83.13
  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) 
   0.34254885  0.08312983  0.02039201
   0.33688244  0.08490091  0.35340252
   0.34302357  0.08389714  0.68737626
   0.64390790  0.91316360  0.30938399
   0.65634686  0.91911250  0.64061821
   0.65025812  0.91375321  0.97502834
   0.91553736  0.25680211  0.01977496
   0.91825521  0.25255650  0.35231391
   0.91407907  0.25636485  0.68643367
   0.09916011  0.74070895  0.30863059
   0.08934163  0.74340308  0.64232129
   0.09071457  0.74102682  0.97549051
   0.74931449  0.67127407  0.02250572
   0.77734053  0.71292275  0.36635074
   0.74991649  0.67092049  0.68982392
   0.25879028  0.34781927  0.30748037
   0.24704753  0.32311055  0.63664377
   0.25715128  0.34238604  0.97358161
   0.67375404  0.92154378  0.18900233
   0.65598077  0.91301411  0.51980352
   0.66497034  0.91820848  0.85447609
   0.34768385  0.09082684  0.14090204
   0.33022896  0.08794762  0.47338659
   0.34654057  0.09069779  0.80807972
   0.07631920  0.74598306  0.18873279
   0.08568657  0.74015033  0.52179980
   0.08079758  0.74474871  0.85502279
   0.91421694  0.26122242  0.14042564
   0.92437202  0.25269118  0.47198913
   0.91614515  0.26086274  0.80712229
   0.26269203  0.34918577  0.18662290
   0.27156576  0.36111048  0.51623255
   0.26081490  0.34638593  0.85286558
   0.73708469  0.64692414  0.14292692
   0.72584623  0.63694727  0.48216507
   0.73507065  0.64527667  0.80983227
   0.15520470  0.48721901  0.07938258
   0.15058188  0.49800435  0.41197467
   0.15606402  0.48625636  0.74539638
   0.84483886  0.51901633  0.25237957
   0.84750027  0.51247579  0.58289498
   0.84564620  0.51399601  0.91586065
   0.51414216  0.66919714  0.08187934
   0.51748586  0.67640835  0.41600382
   0.51423061  0.67039519  0.74818581
   0.48565033  0.32985732  0.24767651
   0.48804674  0.33341291  0.57954037
   0.48783022  0.33322910  0.91394424
   0.33155504  0.84559965  0.08245473
   0.33280235  0.84989911  0.41576433
   0.33170274  0.84663582  0.74947691
   0.66666943  0.15486293  0.24610348
   0.67070866  0.15757561  0.57756519
   0.66820502  0.15564007  0.91311622
   0.58952695  0.12428229  0.08066549
   0.58161908  0.13220236  0.41640127
   0.58930212  0.12505636  0.74748170
   0.41297767  0.87428075  0.24095659
   0.41231009  0.87907910  0.57917166
   0.41229886  0.87606692  0.91065556
   0.87620843  0.46533161  0.07893878
   0.86592794  0.45006076  0.41317809
   0.87702239  0.46526873  0.74567312
   0.12174922  0.53457504  0.24333586
   0.12657037  0.53580058  0.58191681
   0.12484439  0.53686976  0.91231036
   0.53823864  0.41369984  0.07660005
   0.54916805  0.42959517  0.40128073
   0.53606492  0.41355300  0.74229294
   0.47083631  0.59082282  0.24890803
   0.46086237  0.58719289  0.58758801
   0.46466485  0.58956861  0.91484946
   0.00238724  0.00217390  0.09227248
   0.98017389  0.97311163  0.42406243
   0.00097860  0.00103426  0.75982928
   0.00446138  0.00253105  0.25763062
   0.99645263  0.99677688  0.58473247
   0.00077207  0.00079831  0.92477119
   0.25261647  0.25223136  0.07856419
   0.26263452  0.26556075  0.41196039
   0.25044200  0.25111633  0.74684638
   0.75649148  0.75344282  0.24583998
   0.74472356  0.74724746  0.58487093
   0.75047642  0.75044960  0.91423786
   0.75169170  0.00062947  0.07905459
   0.72628307  0.00228773  0.41388389
   0.75117666  0.00090955  0.74809879
   0.25395244  0.00130312  0.24413945
   0.25062123  0.00183471  0.58216751
   0.25159723  0.00093904  0.91344434
   0.00166357  0.75148916  0.07953186
   0.03221222  0.72262227  0.41453248
   0.00041048  0.75105894  0.74901223
   0.00151161  0.25066984  0.24342607
   0.99751645  0.25031149  0.58064777
   0.00065058  0.25136414  0.91276818
   0.33917367  0.67285043  0.32808298
   0.33459479  0.67600781  0.66676313
   0.33494696  0.67177218  0.99677378
   0.66292477  0.32288450  0.32738429
   0.66672415  0.32842147  0.66409773
   0.66631126  0.32930604  0.99559832
   0.66773587  0.33818528  0.16222031
   0.66753054  0.34589043  0.49906397
   0.66788364  0.33842233  0.83101720
   0.33213520  0.65982330  0.16112779
   0.33711657  0.66319668  0.49999508
   0.33291030  0.66286606  0.83049947
   0.40071803  0.03094677  0.08095620
   0.39273000  0.03399843  0.41490078
   0.40049961  0.03194023  0.74842954
   0.60141909  0.97015321  0.24568179
   0.60112679  0.97217148  0.57964861
   0.60110265  0.97060192  0.91323262
   0.96997386  0.37023619  0.07941253
   0.96938068  0.36404157  0.41233668
   0.97047263  0.36987257  0.74636871
   0.03093174  0.63185126  0.24758302
   0.03226886  0.63024110  0.58282393
   0.03071354  0.63150191  0.91468948
   0.63227791  0.60231012  0.08067369
   0.63873071  0.61351240  0.41693923
   0.63099283  0.60183239  0.74770927
   0.37208128  0.40192086  0.24749026
   0.36893329  0.39916182  0.58061606
   0.37024030  0.40068480  0.91391051
   0.01349515  0.01155783  0.30450293
   0.99940831  0.00091539  0.63194788
   0.00309600  0.00351172  0.97194326
   0.00436752  0.00383197  0.13942725
   0.96891051  0.95596528  0.47095281
   0.00327434  0.00415107  0.80703270
   0.89251977  0.86759490  0.40109113
 
 position of ions in cartesian coordinates  (Angst):
   2.87504560  0.68768406  0.42281912
   2.81246041  0.70233513  7.32764249
   2.87591546  0.69403159 14.25243778
   1.78936825  7.55406385  6.41493792
   1.87977466  7.60327560 13.28293051
   1.84721052  7.55894133 20.21677425
   7.51884909  2.12437240  0.41002486
   7.56508781  2.08925098  7.30507047
   7.50700770  2.12075520 14.23289364
  -2.59049097  6.12744821  6.39931646
  -2.69714599  6.14973516 13.31824319
  -2.67268233  6.13007778 20.22635722
   3.95151176  5.55305439  0.46664593
   4.02030353  5.89758941  7.59611791
   3.95895093  5.55012948 14.30318899
   0.81079324  2.87730365  6.37546715
   0.81663538  2.67290300 13.20052232
   0.82108672  2.83235773 20.18677708
   2.03443879  7.62338809  3.91887846
   1.90540408  7.55282722 10.77789241
   1.96646518  7.59579715 17.71717770
   2.88733441  0.75135686  2.92154050
   2.73435392  0.72753880  9.81545806
   2.87702998  0.75028936 16.75516974
  -2.83386058  6.17107787  3.91328952
  -2.71652434  6.12282712 10.81928435
  -2.78518695  6.16086680 17.72851316
   7.48512448  2.16093901  2.91166246
   7.62287328  2.09036508  9.78648234
   7.50526092  2.15796356 16.73531786
   0.84153688  2.88860786  3.86954200
   0.86934678  2.98725399 10.70384987
   0.83697850  2.86544645 17.68378436
   3.95098796  5.35162180  2.96352535
   3.89128675  5.26908909  9.99747594
   3.93961798  5.33799324 16.79150818
  -0.84445653  4.03047545  1.64596203
  -0.94012603  4.11969621  8.54210957
  -0.83165049  4.02251205 15.45545878
   5.59117038  4.29351591  5.23297685
   5.64783067  4.23940992 12.08606541
   5.62285970  4.25198577 18.98995894
   1.71502841  5.53587323  1.69773131
   1.71252667  5.59552730  8.62565227
   1.71015134  5.54578401 15.51329651
   3.06358358  2.72871504  5.13546104
   3.06949261  2.75812838 12.01650910
   3.06830238  2.75660775 18.95022306
  -0.87158448  6.99514713  1.70966184
  -0.88020449  7.03071404  8.62068653
  -0.87512244  7.00371873 15.54006682
   5.62849323  1.28108963  5.10284503
   5.65412059  1.30353005 11.97555465
   5.63944979  1.28751846 18.93305429
   5.03767175  1.02811404  1.67256272
   4.92430769  1.09363212  8.63389309
   5.03182714  1.03451747 15.49869712
  -0.23080598  7.23240895  4.99612658
  -0.26010004  7.27210289 12.00886398
  -0.24582096  7.24718490 18.88203363
   6.14721977  3.84941396  1.63676016
   6.12195374  3.72308716  8.56706188
   6.15529519  3.84889377 15.46119695
  -1.39020468  4.42222403  5.04545963
  -1.35000545  4.43236212 12.06578345
  -1.37159887  4.44120688 18.91634525
   3.16547697  3.42229472  1.58826764
   3.19395898  3.55378746  8.32037557
   3.14541454  3.42108002 15.39111045
   1.67568613  4.88752866  5.16099607
   1.59775025  4.85750045 12.18337329
   1.62272549  4.87715339 18.96899231
   0.01242058  0.01798337  1.91322829
   4.71511704  8.04997851  8.79274388
   0.00440805  0.00855582 15.75471862
   0.03052727  0.02093788  5.34185501
   4.75758707  8.24574717 12.12416498
   0.00356211  0.00660396 19.17471492
   1.20835529  2.08656125  1.62899314
   1.24038709  2.19682741  8.54181356
   1.19290989  2.07733732 15.48552392
   3.62762312  6.23278806  5.09738154
   3.54480362  6.18153745 12.12703590
   3.58446219  6.20802687 18.95631099
   7.17727034  0.00520719  1.63916132
   6.92664317  0.01892502  8.58169651
   7.17101283  0.00752420 15.51149214
   2.41956966  0.01077996  5.06212171
   2.38521046  0.01517750 12.07098154
   2.39881112  0.00776816 18.93985777
  -3.57328036  6.21662657  1.64905728
  -3.14360435  5.97782784  8.59514469
  -3.58319525  6.21306756 15.53043193
  -1.18277963  2.07364370  5.04733014
   8.33292594  2.07067934 12.03947043
  -1.19432041  2.07938728 18.92583800
   0.02625372  5.56609472  6.80265309
  -0.03256442  5.59221384 13.82503371
  -0.00897073  5.55717501 20.66765623
   4.79023946  2.67103301  6.78816615
   4.80008669  2.71683713 13.76976782
   4.79191805  2.72415459 20.64328354
   4.76311819  2.79760735  3.36356529
   4.72435636  2.86134753 10.34786706
   4.76339746  2.79956830 17.23076800
   0.02123972  5.45832894  3.34091232
   0.05271097  5.48623497 10.36717329
   0.01411112  5.48349989 17.22003318
   3.67991713  0.25600441  1.67859037
   3.58903920  0.28124899  8.60278117
   3.67308593  0.26422265 15.51835001
   1.11132161  8.02550528  5.09410152
   1.09889008  8.04220126 12.01875345
   1.10615588  8.02921714 18.93546796
   7.49706509  3.06274560  1.64658305
   7.52098488  3.01150115  8.54961564
   7.50356610  3.05973760 15.47561961
  -2.72230620  5.22693274  5.13352256
  -2.70184355  5.21361284 12.08459224
  -2.72272195  5.22404283 18.96567521
   3.16293722  4.98255636  1.67273264
   3.17107242  5.07522618  8.64504749
   3.15294366  4.97860437 15.50341568
   1.63457315  3.32485416  5.13159923
   1.61768045  3.30203026 12.03881294
   1.62289131  3.31462904 18.94952356
   0.07370668  0.09561115  6.31373146
   9.54213253  0.00757245 13.10315511
   0.01280117  0.02905042 20.15280656
   0.02341742  0.03169963  2.89096125
   4.68941986  7.90813689  9.76499479
   0.01145121  0.03433935 16.73346034
   4.38178740  7.17710084  8.31644426
 


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


 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   :      61475.49 KBytes
  max/ min on nodes  :       5771.67       4783.80


 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    75931. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24969. kBytes
   fftplans  :       3776. kBytes
   grid      :       7346. kBytes
   one-center:        186. 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     865.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          945
 Maximum index for augmentation-charges          707 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.05: real time    0.07
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.56
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8245786E+04  (-0.3898517E+05)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -16160.74324370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.11931140
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.04122039
  eigenvalues    EBANDS =      -237.87521652
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      8245.78587650 eV

  energy without entropy =     8245.82709689  energy(sigma->0) =     8245.80648670


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




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


     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  :  4923
 total energy-change (2. order) :-0.8475177E+04  (-0.8217528E+04)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -16160.74324370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.11931140
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8713.09307118
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -229.39075777 eV

  energy without entropy =     -229.39075777  energy(sigma->0) =     -229.39075777


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




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


     EDDAV:  cpu time    1.75: real time    1.75
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.75: real time    1.76

 eigenvalue-minimisations  :  4914
 total energy-change (2. order) :-0.7727089E+03  (-0.7693696E+03)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -16160.74324370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.11931140
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9485.80201667
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.09970326 eV

  energy without entropy =    -1002.09970326  energy(sigma->0) =    -1002.09970326


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




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


     EDDAV:  cpu time    2.08: real time    2.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.08: real time    2.09

 eigenvalue-minimisations  :  6021
 total energy-change (2. order) :-0.4157255E+02  (-0.4148676E+02)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -16160.74324370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.11931140
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9527.37456508
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =     -1043.67225167 eV

  energy without entropy =    -1043.67225167  energy(sigma->0) =    -1043.67225167


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




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


     EDDAV:  cpu time    2.39: real time    2.40
       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    2.44: real time    2.46

 eigenvalue-minimisations  :  7416
 total energy-change (2. order) :-0.3716024E+01  (-0.3714839E+01)
 number of electron     864.0000068 magnetization 
 augmentation part      135.4480850 magnetization 

 Broyden mixing:
  rms(total) = 0.10101E+02    rms(broyden)= 0.10096E+02
  rms(prec ) = 0.10449E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -16160.74324370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.11931140
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9531.09058917
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =     -1047.38827576 eV

  energy without entropy =    -1047.38827576  energy(sigma->0) =    -1047.38827576


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




----------------------------------------- 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    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4237
 total energy-change (2. order) : 0.1047703E+03  (-0.5666002E+02)
 number of electron     864.0000063 magnetization 
 augmentation part      125.4306875 magnetization 

 Broyden mixing:
  rms(total) = 0.43622E+01    rms(broyden)= 0.43607E+01
  rms(prec ) = 0.44054E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2875
  1.2875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17214.78375395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3622.42324225
  PAW double counting   =     69484.85413048   -69330.11466603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8293.18926340
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -942.61795208 eV

  energy without entropy =     -942.61795208  energy(sigma->0) =     -942.61795208


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




----------------------------------------- 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    1.01: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.42

 eigenvalue-minimisations  :  5752
 total energy-change (2. order) : 0.4780438E+00  (-0.3067490E+01)
 number of electron     864.0000062 magnetization 
 augmentation part      123.2434919 magnetization 

 Broyden mixing:
  rms(total) = 0.18705E+01    rms(broyden)= 0.18701E+01
  rms(prec ) = 0.18996E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6036
  1.1823  2.0250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17308.24766048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3630.20912371
  PAW double counting   =     86637.42895852   -86571.61468931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8118.10799934
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -942.13990832 eV

  energy without entropy =     -942.13990832  energy(sigma->0) =     -942.13990832


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




----------------------------------------- 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    0.80: real time    0.81
    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    1.22: real time    1.22

 eigenvalue-minimisations  :  4602
 total energy-change (2. order) : 0.1211193E+00  (-0.1168598E+01)
 number of electron     864.0000062 magnetization 
 augmentation part      123.9135874 magnetization 

 Broyden mixing:
  rms(total) = 0.37584E+00    rms(broyden)= 0.37569E+00
  rms(prec ) = 0.40386E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5608
  2.3655  1.1585  1.1585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17231.44479026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3625.55459397
  PAW double counting   =     99619.15907494   -99612.46075092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8131.01927534
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -942.01878903 eV

  energy without entropy =     -942.01878903  energy(sigma->0) =     -942.01878903


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




----------------------------------------- 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    0.88: real time    0.88
    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    1.29: real time    1.30

 eigenvalue-minimisations  :  4970
 total energy-change (2. order) : 0.3160918E+00  (-0.2544699E+00)
 number of electron     864.0000062 magnetization 
 augmentation part      123.2413564 magnetization 

 Broyden mixing:
  rms(total) = 0.12371E+00    rms(broyden)= 0.12358E+00
  rms(prec ) = 0.12774E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5491
  1.0703  1.0703  2.1886  1.8673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17317.72091275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81489494
  PAW double counting   =    102358.93431517  -102364.81758150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.10577165
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70269721 eV

  energy without entropy =     -941.70269721  energy(sigma->0) =     -941.70269721


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




----------------------------------------- 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    1.23: real time    1.23
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.65

 eigenvalue-minimisations  :  7085
 total energy-change (2. order) :-0.3361366E-01  (-0.3667057E-01)
 number of electron     864.0000062 magnetization 
 augmentation part      123.0352522 magnetization 

 Broyden mixing:
  rms(total) = 0.76104E-01    rms(broyden)= 0.76085E-01
  rms(prec ) = 0.79301E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6871
  2.5692  2.5692  1.1087  1.1087  1.0798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17319.61316410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79476463
  PAW double counting   =    101893.80729302  -101896.76674229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.15082071
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73631087 eV

  energy without entropy =     -941.73631087  energy(sigma->0) =     -941.73631087


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




----------------------------------------- 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    1.16: 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    1.57: real time    1.58

 eigenvalue-minimisations  :  6567
 total energy-change (2. order) :-0.1472240E-01  (-0.1369098E-01)
 number of electron     864.0000062 magnetization 
 augmentation part      123.0299384 magnetization 

 Broyden mixing:
  rms(total) = 0.27599E-01    rms(broyden)= 0.27570E-01
  rms(prec ) = 0.29176E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6336
  2.5990  2.5110  1.6100  1.0616  1.0616  0.9585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17319.26163892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58976280
  PAW double counting   =    101584.93298172  -101584.34936287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8042.85513458
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75103328 eV

  energy without entropy =     -941.75103328  energy(sigma->0) =     -941.75103328


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




----------------------------------------- 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    1.26: 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  :  7358
 total energy-change (2. order) :-0.2701326E-02  (-0.4424972E-02)
 number of electron     864.0000062 magnetization 
 augmentation part      122.9439717 magnetization 

 Broyden mixing:
  rms(total) = 0.13174E-01    rms(broyden)= 0.13165E-01
  rms(prec ) = 0.13716E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7577
  2.9335  2.9335  2.4740  1.0448  1.0448  0.9368  0.9368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17324.97025424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96256406
  PAW double counting   =    101743.29899343  -101742.24073660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.99665982
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75373460 eV

  energy without entropy =     -941.75373460  energy(sigma->0) =     -941.75373460


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




----------------------------------------- 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    1.27: 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  :  7351
 total energy-change (2. order) :-0.1483854E-02  (-0.1586517E-02)
 number of electron     864.0000062 magnetization 
 augmentation part      122.9118255 magnetization 

 Broyden mixing:
  rms(total) = 0.46983E-02    rms(broyden)= 0.46918E-02
  rms(prec ) = 0.48649E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7334
  3.6362  2.6479  2.4511  1.0596  1.0479  1.0479  0.9883  0.9883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17327.01094573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.04919957
  PAW double counting   =    101803.67530638  -101801.03678782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.62434943
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75521846 eV

  energy without entropy =     -941.75521846  energy(sigma->0) =     -941.75521846


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




----------------------------------------- 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    1.28: real time    1.29
    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    1.70: real time    1.70

 eigenvalue-minimisations  :  7498
 total energy-change (2. order) :-0.4322924E-03  (-0.4983140E-03)
 number of electron     864.0000062 magnetization 
 augmentation part      122.8925723 magnetization 

 Broyden mixing:
  rms(total) = 0.24845E-02    rms(broyden)= 0.24794E-02
  rms(prec ) = 0.26091E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7040
  3.9248  2.7846  2.3870  1.4186  1.0530  1.0530  0.9582  0.9582  0.7984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17328.00017436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10053959
  PAW double counting   =    101783.45849954  -101780.25660050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.25027359
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75565075 eV

  energy without entropy =     -941.75565075  energy(sigma->0) =     -941.75565075


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




----------------------------------------- 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    1.28: real time    1.29
    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    1.70: real time    1.70

 eigenvalue-minimisations  :  7487
 total energy-change (2. order) :-0.1347430E-03  (-0.1534059E-03)
 number of electron     864.0000062 magnetization 
 augmentation part      122.8859469 magnetization 

 Broyden mixing:
  rms(total) = 0.11571E-02    rms(broyden)= 0.11543E-02
  rms(prec ) = 0.11866E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7113
  4.4551  2.8230  2.3685  1.6972  1.0494  1.0494  0.9717  0.9518  0.9518  0.7955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17327.92207917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.08848449
  PAW double counting   =    101784.82297441  -101781.36947126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.56805254
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75578549 eV

  energy without entropy =     -941.75578549  energy(sigma->0) =     -941.75578549


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




----------------------------------------- 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    1.28: real time    1.29
    ORTHCH:  cpu time    0.08: real time    0.09
       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    1.70: real time    1.72

 eigenvalue-minimisations  :  7496
 total energy-change (2. order) :-0.5982425E-04  (-0.5963938E-04)
 number of electron     864.0000062 magnetization 
 augmentation part      122.8802411 magnetization 

 Broyden mixing:
  rms(total) = 0.61619E-03    rms(broyden)= 0.61421E-03
  rms(prec ) = 0.65467E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7846
  4.6667  2.8160  2.4509  2.0272  1.9931  1.0571  1.0571  0.9766  0.9485  0.9485
  0.6888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17328.03934127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09229485
  PAW double counting   =    101789.36630207  -101785.72014724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.64731230
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75584532 eV

  energy without entropy =     -941.75584532  energy(sigma->0) =     -941.75584532


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    1.23: real time    1.24
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.66

 eigenvalue-minimisations  :  7102
 total energy-change (2. order) :-0.1331547E-04  (-0.1189692E-04)
 number of electron     864.0000062 magnetization 
 augmentation part      122.8771820 magnetization 

 Broyden mixing:
  rms(total) = 0.33139E-03    rms(broyden)= 0.33051E-03
  rms(prec ) = 0.35813E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7497
  4.5105  2.9855  2.6826  2.4764  1.7288  1.0452  1.0452  1.0542  0.9664  0.9664
  0.8456  0.6890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17328.09858227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09619218
  PAW double counting   =    101792.20341620  -101788.48754161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.66170171
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75585863 eV

  energy without entropy =     -941.75585863  energy(sigma->0) =     -941.75585863


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




----------------------------------------- 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    1.13: real time    1.13
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.54

 eigenvalue-minimisations  :  6433
 total energy-change (2. order) :-0.3311405E-05  (-0.3849210E-05)
 number of electron     864.0000062 magnetization 
 augmentation part      122.8766965 magnetization 

 Broyden mixing:
  rms(total) = 0.26510E-03    rms(broyden)= 0.26484E-03
  rms(prec ) = 0.27896E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7527
  4.9630  3.2657  2.7046  2.4210  1.8655  1.0452  1.0452  1.1330  0.9690  0.9690
  0.8620  0.8620  0.6805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17328.04061539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09267052
  PAW double counting   =    101790.85636822  -101787.13926130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71738256
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75586194 eV

  energy without entropy =     -941.75586194  energy(sigma->0) =     -941.75586194


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




----------------------------------------- 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    1.05: real time    1.05
    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    1.46: real time    1.46

 eigenvalue-minimisations  :  5355
 total energy-change (2. order) :-0.2968198E-05  (-0.1104965E-05)
 number of electron     864.0000062 magnetization 
 augmentation part      122.8762344 magnetization 

 Broyden mixing:
  rms(total) = 0.14198E-03    rms(broyden)= 0.14183E-03
  rms(prec ) = 0.14939E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6728
  4.2676  3.3580  2.7835  2.4290  1.8614  1.0866  1.0866  1.0457  1.0457  1.0511
  0.9878  0.9878  0.7605  0.6675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17328.06250795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09324932
  PAW double counting   =    101791.62301718  -101787.86091185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74107018
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75586491 eV

  energy without entropy =     -941.75586491  energy(sigma->0) =     -941.75586491


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.94: real time    0.94
    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    1.34: real time    1.35

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.6543851E-06  (-0.1017336E-05)
 number of electron     864.0000062 magnetization 
 augmentation part      122.8764453 magnetization 

 Broyden mixing:
  rms(total) = 0.24813E-03    rms(broyden)= 0.24810E-03
  rms(prec ) = 0.25506E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6056
  4.3786  3.4743  2.8086  2.4121  1.8822  1.1552  1.1552  1.0495  1.0495  1.0369
  0.9830  0.9830  0.7746  0.6688  0.2730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17328.02066921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09125165
  PAW double counting   =    101790.93746756  -101787.21274032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74353250
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75586426 eV

  energy without entropy =     -941.75586426  energy(sigma->0) =     -941.75586426


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.62: real time    0.62
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.98: real time    0.99

 eigenvalue-minimisations  :  2999
 total energy-change (2. order) :-0.3902678E-06  (-0.3614394E-07)
 number of electron     864.0000062 magnetization 
 augmentation part      122.8764453 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.87604190
  -Hartree energ DENC   =    -17328.03585900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09203871
  PAW double counting   =    101791.21456385  -101787.47631738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74264941
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75586465 eV

  energy without entropy =     -941.75586465  energy(sigma->0) =     -941.75586465


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




 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 -71.2930       2 -71.8309       3 -71.3515       4 -71.6041       5 -71.4894
       6 -71.2016       7 -71.2957       8 -71.8198       9 -71.3506      10 -71.6688
      11 -71.5043      12 -71.2225      13 -71.2854      14 -72.2635      15 -71.3572
      16 -71.5950      17 -71.4606      18 -71.1991      19 -71.5204      20 -71.6173
      21 -71.2276      22 -71.3370      23 -71.8423      24 -71.2741      25 -71.5087
      26 -71.6479      27 -71.2312      28 -71.3121      29 -71.7867      30 -71.2475
      31 -71.5249      32 -71.6281      33 -71.2396      34 -71.3394      35 -71.7871
      36 -71.2751      37 -71.5409      38 -72.1033      39 -71.5509      40 -71.8292
      41 -71.7586      42 -71.4492      43 -71.5480      44 -72.0339      45 -71.5416
      46 -71.7599      47 -71.7649      48 -71.4407      49 -71.5322      50 -72.1363
      51 -71.5590      52 -71.7969      53 -71.7725      54 -71.4447      55 -71.5081
      56 -72.1641      57 -71.5217      58 -71.7561      59 -71.7517      60 -71.4237
      61 -71.5089      62 -72.1204      63 -71.5060      64 -71.7528      65 -71.7335
      66 -71.4311      67 -71.5227      68 -72.1078      69 -71.5167      70 -71.7722
      71 -71.7466      72 -71.4228      73 -70.9950      74 -73.8223      75 -70.9475
      76 -71.3118      77 -71.2743      78 -70.9041      79 -44.4170      80 -45.2848
      81 -44.4177      82 -44.7918      83 -44.5069      84 -44.3016      85 -44.3995
      86 -45.0231      87 -44.3836      88 -44.6052      89 -44.6423      90 -44.3137
      91 -44.3837      92 -45.1273      93 -44.3643      94 -44.5995      95 -44.6264
      96 -44.3155      97 -45.1139      98 -44.7439      99 -44.6510     100 -44.9073
     101 -44.7424     102 -44.5590     103 -44.8560     104 -45.0389     105 -44.6692
     106 -44.7204     107 -45.0335     108 -44.5765     109 -86.3534     110 -86.9161
     111 -86.3592     112 -86.6002     113 -86.5900     114 -86.2603     115 -86.3491
     116 -86.8791     117 -86.3515     118 -86.6233     119 -86.5914     120 -86.2686
     121 -86.3610     122 -86.9799     123 -86.3580     124 -86.6009     125 -86.5905
     126 -86.2613     127 -36.1309     128 -36.0430     129 -35.6333     130 -35.7329
     131 -37.5740     132 -35.6386     133 -36.5539
 
 
 
 E-fermi :   2.2945     XC(G=0): -10.0022     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4003      2.00000
      2     -36.2753      2.00000
      3     -36.2229      2.00000
      4     -36.1629      2.00000
      5     -36.1574      2.00000
      6     -36.1482      2.00000
      7     -36.0411      2.00000
      8     -35.9632      2.00000
      9     -35.9089      2.00000
     10     -35.8645      2.00000
     11     -35.8612      2.00000
     12     -35.8443      2.00000
     13     -35.7786      2.00000
     14     -35.7668      2.00000
     15     -35.7619      2.00000
     16     -35.7515      2.00000
     17     -35.7326      2.00000
     18     -35.7264      2.00000
     19     -35.6951      2.00000
     20     -35.6791      2.00000
     21     -35.6437      2.00000
     22     -35.5407      2.00000
     23     -35.5401      2.00000
     24     -35.5227      2.00000
     25     -35.5086      2.00000
     26     -35.5082      2.00000
     27     -35.4906      2.00000
     28     -35.4401      2.00000
     29     -35.4377      2.00000
     30     -35.4258      2.00000
     31     -18.7396      2.00000
     32     -18.6421      2.00000
     33     -18.6085      2.00000
     34     -18.3959      2.00000
     35     -18.3496      2.00000
     36     -18.3142      2.00000
     37     -18.3003      2.00000
     38     -18.2913      2.00000
     39     -18.2427      2.00000
     40     -18.2293      2.00000
     41     -18.0901      2.00000
     42     -18.0793      2.00000
     43     -18.0386      2.00000
     44     -18.0355      2.00000
     45     -18.0237      2.00000
     46     -18.0154      2.00000
     47     -17.9631      2.00000
     48     -17.8841      2.00000
     49     -17.8817      2.00000
     50     -17.6948      2.00000
     51     -17.6048      2.00000
     52     -17.5542      2.00000
     53     -17.5256      2.00000
     54     -17.4949      2.00000
     55     -17.4493      2.00000
     56     -17.4308      2.00000
     57     -17.4155      2.00000
     58     -17.3610      2.00000
     59     -17.3554      2.00000
     60     -17.3443      2.00000
     61     -17.2936      2.00000
     62     -17.2865      2.00000
     63     -17.2759      2.00000
     64     -17.2524      2.00000
     65     -17.2313      2.00000
     66     -17.2002      2.00000
     67     -17.1909      2.00000
     68     -17.1837      2.00000
     69     -17.1715      2.00000
     70     -17.1666      2.00000
     71     -17.1480      2.00000
     72     -17.1285      2.00000
     73     -17.1155      2.00000
     74     -17.1048      2.00000
     75     -17.0819      2.00000
     76     -17.0627      2.00000
     77     -17.0580      2.00000
     78     -17.0510      2.00000
     79     -17.0499      2.00000
     80     -17.0335      2.00000
     81     -17.0141      2.00000
     82     -17.0077      2.00000
     83     -17.0042      2.00000
     84     -16.9935      2.00000
     85     -16.9776      2.00000
     86     -16.9736      2.00000
     87     -16.9597      2.00000
     88     -16.9537      2.00000
     89     -16.9465      2.00000
     90     -16.9384      2.00000
     91     -16.9174      2.00000
     92     -16.9049      2.00000
     93     -16.8920      2.00000
     94     -16.8901      2.00000
     95     -16.8848      2.00000
     96     -16.8792      2.00000
     97     -16.8687      2.00000
     98     -16.8508      2.00000
     99     -16.8378      2.00000
    100     -16.8332      2.00000
    101     -16.8279      2.00000
    102     -16.8238      2.00000
    103     -16.8150      2.00000
    104     -16.7895      2.00000
    105     -16.7831      2.00000
    106     -16.7739      2.00000
    107     -16.7635      2.00000
    108     -16.7600      2.00000
    109     -16.7561      2.00000
    110     -16.7311      2.00000
    111     -16.7252      2.00000
    112     -16.7107      2.00000
    113     -16.6966      2.00000
    114     -16.6920      2.00000
    115     -16.6903      2.00000
    116     -16.6784      2.00000
    117     -16.6701      2.00000
    118     -16.6654      2.00000
    119     -16.6616      2.00000
    120     -16.6518      2.00000
    121     -16.6358      2.00000
    122     -16.6335      2.00000
    123     -16.6007      2.00000
    124     -16.5966      2.00000
    125     -16.5758      2.00000
    126     -16.5660      2.00000
    127     -16.5588      2.00000
    128     -16.5545      2.00000
    129     -16.5503      2.00000
    130     -16.5437      2.00000
    131     -16.5383      2.00000
    132     -16.4635      2.00000
    133     -16.4577      2.00000
    134     -16.4452      2.00000
    135     -16.4321      2.00000
    136     -16.4257      2.00000
    137     -16.3997      2.00000
    138     -16.3456      2.00000
    139     -16.3433      2.00000
    140     -15.8515      2.00000
    141     -15.7345      2.00000
    142     -15.7140      2.00000
    143     -15.7021      2.00000
    144     -15.5849      2.00000
    145     -15.5603      2.00000
    146     -15.4959      2.00000
    147     -15.4693      2.00000
    148     -15.4374      2.00000
    149     -15.4124      2.00000
    150     -15.3906      2.00000
    151     -15.3782      2.00000
    152     -15.3715      2.00000
    153     -15.3656      2.00000
    154     -15.3492      2.00000
    155     -15.3058      2.00000
    156     -15.2772      2.00000
    157     -15.2676      2.00000
    158     -15.2314      2.00000
    159     -15.2225      2.00000
    160     -15.2109      2.00000
    161     -15.2038      2.00000
    162     -15.1942      2.00000
    163     -15.1894      2.00000
    164     -15.1736      2.00000
    165     -15.1556      2.00000
    166     -15.1524      2.00000
    167     -15.1420      2.00000
    168     -15.1372      2.00000
    169     -15.1259      2.00000
    170     -15.0933      2.00000
    171     -15.0850      2.00000
    172     -15.0713      2.00000
    173     -15.0589      2.00000
    174     -15.0559      2.00000
    175     -15.0285      2.00000
    176     -14.9813      2.00000
    177     -14.9715      2.00000
    178     -14.9693      2.00000
    179     -14.9636      2.00000
    180     -14.9576      2.00000
    181     -14.9508      2.00000
    182     -14.9352      2.00000
    183     -14.9334      2.00000
    184     -14.9247      2.00000
    185     -14.8931      2.00000
    186     -14.8547      2.00000
    187     -14.8499      2.00000
    188     -14.8474      2.00000
    189     -14.8365      2.00000
    190     -14.8349      2.00000
    191     -14.8174      2.00000
    192     -14.8067      2.00000
    193     -14.7554      2.00000
    194     -14.7548      2.00000
    195     -14.7430      2.00000
    196     -14.5674      2.00000
    197     -14.5258      2.00000
    198     -14.4487      2.00000
    199      -6.5510      2.00000
    200      -5.5231      2.00000
    201      -5.2451      2.00000
    202      -5.2155      2.00000
    203      -5.1575      2.00000
    204      -5.1227      2.00000
    205      -4.9820      2.00000
    206      -4.9572      2.00000
    207      -4.9402      2.00000
    208      -4.9256      2.00000
    209      -4.9204      2.00000
    210      -4.8165      2.00000
    211      -4.7341      2.00000
    212      -4.7310      2.00000
    213      -4.6811      2.00000
    214      -4.6745      2.00000
    215      -4.6430      2.00000
    216      -4.5869      2.00000
    217      -4.5839      2.00000
    218      -3.5004      2.00000
    219      -3.3664      2.00000
    220      -3.3308      2.00000
    221      -3.2169      2.00000
    222      -3.1634      2.00000
    223      -3.0954      2.00000
    224      -3.0862      2.00000
    225      -3.0656      2.00000
    226      -3.0443      2.00000
    227      -3.0350      2.00000
    228      -3.0155      2.00000
    229      -2.9780      2.00000
    230      -2.9294      2.00000
    231      -2.9220      2.00000
    232      -2.8912      2.00000
    233      -2.8689      2.00000
    234      -2.8377      2.00000
    235      -2.8300      2.00000
    236      -2.8266      2.00000
    237      -2.8117      2.00000
    238      -2.8020      2.00000
    239      -2.7920      2.00000
    240      -2.7608      2.00000
    241      -2.7446      2.00000
    242      -2.7404      2.00000
    243      -2.7206      2.00000
    244      -2.7160      2.00000
    245      -2.6637      2.00000
    246      -2.6623      2.00000
    247      -2.6447      2.00000
    248      -2.6324      2.00000
    249      -2.6211      2.00000
    250      -2.6136      2.00000
    251      -2.6005      2.00000
    252      -2.5628      2.00000
    253      -2.5574      2.00000
    254      -2.5354      2.00000
    255      -2.5274      2.00000
    256      -2.5119      2.00000
    257      -2.4744      2.00000
    258      -2.4563      2.00000
    259      -2.4399      2.00000
    260      -2.4377      2.00000
    261      -2.3618      2.00000
    262      -2.3608      2.00000
    263      -2.3495      2.00000
    264      -2.3429      2.00000
    265      -2.3415      2.00000
    266      -2.3271      2.00000
    267      -2.3004      2.00000
    268      -2.2947      2.00000
    269      -2.2909      2.00000
    270      -2.2315      2.00000
    271      -2.1920      2.00000
    272      -2.1895      2.00000
    273      -2.1657      2.00000
    274      -2.1625      2.00000
    275      -2.0971      2.00000
    276      -1.9670      2.00000
    277      -1.6274      2.00000
    278      -1.4231      2.00000
    279      -1.3525      2.00000
    280      -1.2841      2.00000
    281      -1.1286      2.00000
    282      -1.0477      2.00000
    283      -1.0353      2.00000
    284      -1.0015      2.00000
    285      -0.9465      2.00000
    286      -0.9010      2.00000
    287      -0.8939      2.00000
    288      -0.8623      2.00000
    289      -0.8405      2.00000
    290      -0.8247      2.00000
    291      -0.7960      2.00000
    292      -0.7445      2.00000
    293      -0.7218      2.00000
    294      -0.7065      2.00000
    295      -0.7048      2.00000
    296      -0.6773      2.00000
    297      -0.6324      2.00000
    298      -0.6190      2.00000
    299      -0.6097      2.00000
    300      -0.6006      2.00000
    301      -0.5799      2.00000
    302      -0.5686      2.00000
    303      -0.5365      2.00000
    304      -0.5253      2.00000
    305      -0.5205      2.00000
    306      -0.5150      2.00000
    307      -0.4561      2.00000
    308      -0.4508      2.00000
    309      -0.4379      2.00000
    310      -0.4194      2.00000
    311      -0.4088      2.00000
    312      -0.4013      2.00000
    313      -0.3882      2.00000
    314      -0.3808      2.00000
    315      -0.3738      2.00000
    316      -0.3563      2.00000
    317      -0.3042      2.00000
    318      -0.2957      2.00000
    319      -0.2786      2.00000
    320      -0.2777      2.00000
    321      -0.2529      2.00000
    322      -0.2477      2.00000
    323      -0.2393      2.00000
    324      -0.2333      2.00000
    325      -0.1855      2.00000
    326      -0.1764      2.00000
    327      -0.1739      2.00000
    328      -0.1311      2.00000
    329      -0.1207      2.00000
    330      -0.1144      2.00000
    331      -0.1017      2.00000
    332      -0.1002      2.00000
    333      -0.0897      2.00000
    334      -0.0793      2.00000
    335      -0.0368      2.00000
    336      -0.0088      2.00000
    337       0.0006      2.00000
    338       0.0072      2.00000
    339       0.0952      2.00000
    340       0.1004      2.00000
    341       0.1114      2.00000
    342       0.1284      2.00000
    343       0.1367      2.00000
    344       0.1592      2.00000
    345       0.1929      2.00000
    346       0.1972      2.00000
    347       0.2086      2.00000
    348       0.2185      2.00000
    349       0.2449      2.00000
    350       0.2575      2.00000
    351       0.2640      2.00000
    352       0.2932      2.00000
    353       0.2984      2.00000
    354       0.3156      2.00000
    355       0.3680      2.00000
    356       0.3761      2.00000
    357       0.3933      2.00000
    358       0.3998      2.00000
    359       0.4152      2.00000
    360       0.4271      2.00000
    361       0.4429      2.00000
    362       0.4454      2.00000
    363       0.5155      2.00000
    364       0.5172      2.00000
    365       0.5715      2.00000
    366       0.6475      2.00000
    367       0.6513      2.00000
    368       0.7488      2.00000
    369       0.7763      2.00000
    370       0.8231      2.00000
    371       0.8382      2.00000
    372       0.8733      2.00000
    373       0.8875      2.00000
    374       0.9109      2.00000
    375       0.9609      2.00000
    376       0.9817      2.00000
    377       1.0022      2.00000
    378       1.0155      2.00000
    379       1.0410      2.00000
    380       1.0723      2.00000
    381       1.0897      2.00000
    382       1.1224      2.00000
    383       1.1331      2.00000
    384       1.1364      2.00000
    385       1.1532      2.00000
    386       1.1650      2.00000
    387       1.2175      2.00000
    388       1.2223      2.00000
    389       1.2316      2.00000
    390       1.2386      2.00000
    391       1.2600      2.00000
    392       1.2696      2.00000
    393       1.2759      2.00000
    394       1.2820      2.00000
    395       1.3266      2.00000
    396       1.3363      2.00000
    397       1.3744      2.00000
    398       1.3928      2.00000
    399       1.4197      2.00000
    400       1.4356      2.00000
    401       1.4449      2.00000
    402       1.4540      2.00000
    403       1.4645      2.00000
    404       1.4673      2.00000
    405       1.4785      2.00000
    406       1.4959      2.00000
    407       1.5074      2.00000
    408       1.5324      2.00000
    409       1.5448      2.00000
    410       1.5571      2.00000
    411       1.5683      2.00000
    412       1.5805      2.00000
    413       1.6002      2.00000
    414       1.6098      2.00000
    415       1.6496      2.00000
    416       1.6516      2.00000
    417       1.6645      2.00000
    418       1.6895      2.00000
    419       1.7154      2.00000
    420       1.7394      2.00000
    421       1.7537      2.00000
    422       1.7860      2.00000
    423       1.8055      2.00000
    424       1.8095      2.00000
    425       1.8363      2.00000
    426       1.8766      2.00000
    427       1.9099      2.00000
    428       1.9160      2.00000
    429       1.9235      2.00000
    430       1.9897      2.00000
    431       1.9932      2.00000
    432       2.0157      2.00000
    433       6.8498      0.00000
    434       7.6519      0.00000
    435       7.6962      0.00000
    436       8.0880      0.00000
    437       8.1591      0.00000
    438       8.2052      0.00000
    439       8.2519      0.00000
    440       8.4045      0.00000
    441       8.4587      0.00000
    442       8.4927      0.00000
    443       8.5322      0.00000
    444       8.5497      0.00000
    445       8.5657      0.00000
    446       8.5872      0.00000
    447       8.5975      0.00000
    448       8.6514      0.00000
    449       8.6721      0.00000
    450       8.6936      0.00000
    451       8.7129      0.00000
    452       8.7571      0.00000
    453       8.7660      0.00000
    454       8.7694      0.00000
    455       8.8352      0.00000
    456       8.8493      0.00000
    457       8.8679      0.00000
    458       8.8780      0.00000
    459       8.9203      0.00000
    460       8.9331      0.00000
    461       8.9384      0.00000
    462       8.9524      0.00000
    463       8.9717      0.00000
    464       8.9840      0.00000
    465       8.9975      0.00000
    466       9.0139      0.00000
    467       9.0447      0.00000
    468       9.0946      0.00000
    469       9.1323      0.00000
    470       9.1406      0.00000
    471       9.1507      0.00000
    472       9.1747      0.00000
    473       9.1797      0.00000
    474       9.2263      0.00000
    475       9.2304      0.00000
    476       9.2517      0.00000
    477       9.2873      0.00000
    478       9.2944      0.00000
    479       9.3198      0.00000
    480       9.3253      0.00000
    481       9.3311      0.00000
    482       9.3423      0.00000
    483       9.3557      0.00000
    484       9.3860      0.00000
    485       9.3929      0.00000
    486       9.4197      0.00000
    487       9.4325      0.00000
    488       9.4490      0.00000
    489       9.4743      0.00000
    490       9.4920      0.00000
    491       9.5015      0.00000
    492       9.5198      0.00000
    493       9.5349      0.00000
    494       9.5663      0.00000
    495       9.5716      0.00000
    496       9.5879      0.00000
    497       9.5987      0.00000
    498       9.6246      0.00000
    499       9.6426      0.00000
    500       9.6548      0.00000
    501       9.6838      0.00000
    502       9.6951      0.00000
    503       9.7150      0.00000
    504       9.7244      0.00000
    505       9.7320      0.00000
    506       9.7561      0.00000
    507       9.7702      0.00000
    508       9.7914      0.00000
    509       9.8104      0.00000
    510       9.8345      0.00000
    511       9.8583      0.00000
    512       9.8690      0.00000
    513       9.8944      0.00000
    514       9.9165      0.00000
    515       9.9433      0.00000
    516       9.9666      0.00000
    517       9.9805      0.00000
    518      10.0068      0.00000
    519      10.0394      0.00000
    520      10.0729      0.00000
    521      10.1314      0.00000
    522      10.1653      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4003      2.00000
      2     -36.2753      2.00000
      3     -36.2229      2.00000
      4     -36.1629      2.00000
      5     -36.1574      2.00000
      6     -36.1482      2.00000
      7     -36.0411      2.00000
      8     -35.9632      2.00000
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    156     -15.2965      2.00000
    157     -15.2685      2.00000
    158     -15.2452      2.00000
    159     -15.2179      2.00000
    160     -15.2060      2.00000
    161     -15.2042      2.00000
    162     -15.1952      2.00000
    163     -15.1879      2.00000
    164     -15.1768      2.00000
    165     -15.1729      2.00000
    166     -15.1667      2.00000
    167     -15.1618      2.00000
    168     -15.1380      2.00000
    169     -15.1133      2.00000
    170     -15.0944      2.00000
    171     -15.0808      2.00000
    172     -15.0694      2.00000
    173     -15.0484      2.00000
    174     -15.0430      2.00000
    175     -15.0257      2.00000
    176     -15.0073      2.00000
    177     -14.9978      2.00000
    178     -14.9855      2.00000
    179     -14.9773      2.00000
    180     -14.9576      2.00000
    181     -14.9390      2.00000
    182     -14.9262      2.00000
    183     -14.9122      2.00000
    184     -14.8906      2.00000
    185     -14.8874      2.00000
    186     -14.8678      2.00000
    187     -14.8605      2.00000
    188     -14.8481      2.00000
    189     -14.8348      2.00000
    190     -14.8227      2.00000
    191     -14.8092      2.00000
    192     -14.7885      2.00000
    193     -14.7653      2.00000
    194     -14.7535      2.00000
    195     -14.7256      2.00000
    196     -14.5546      2.00000
    197     -14.5125      2.00000
    198     -14.4537      2.00000
    199      -6.5523      2.00000
    200      -5.4283      2.00000
    201      -5.3098      2.00000
    202      -5.2273      2.00000
    203      -5.0854      2.00000
    204      -5.0826      2.00000
    205      -4.9898      2.00000
    206      -4.9777      2.00000
    207      -4.9669      2.00000
    208      -4.9346      2.00000
    209      -4.8796      2.00000
    210      -4.8018      2.00000
    211      -4.7928      2.00000
    212      -4.7476      2.00000
    213      -4.7061      2.00000
    214      -4.6733      2.00000
    215      -4.6632      2.00000
    216      -4.6006      2.00000
    217      -4.5346      2.00000
    218      -3.6006      2.00000
    219      -3.4040      2.00000
    220      -3.3859      2.00000
    221      -3.2503      2.00000
    222      -3.2321      2.00000
    223      -3.1539      2.00000
    224      -3.1059      2.00000
    225      -3.0948      2.00000
    226      -3.0850      2.00000
    227      -3.0752      2.00000
    228      -3.0155      2.00000
    229      -2.9938      2.00000
    230      -2.9846      2.00000
    231      -2.9550      2.00000
    232      -2.9263      2.00000
    233      -2.9171      2.00000
    234      -2.9020      2.00000
    235      -2.8635      2.00000
    236      -2.8254      2.00000
    237      -2.8143      2.00000
    238      -2.7860      2.00000
    239      -2.7616      2.00000
    240      -2.7429      2.00000
    241      -2.7372      2.00000
    242      -2.7182      2.00000
    243      -2.7082      2.00000
    244      -2.7066      2.00000
    245      -2.6885      2.00000
    246      -2.6642      2.00000
    247      -2.6604      2.00000
    248      -2.6284      2.00000
    249      -2.6075      2.00000
    250      -2.5936      2.00000
    251      -2.5866      2.00000
    252      -2.5649      2.00000
    253      -2.5559      2.00000
    254      -2.5532      2.00000
    255      -2.5125      2.00000
    256      -2.4892      2.00000
    257      -2.4788      2.00000
    258      -2.4403      2.00000
    259      -2.4203      2.00000
    260      -2.4020      2.00000
    261      -2.3912      2.00000
    262      -2.3809      2.00000
    263      -2.3419      2.00000
    264      -2.3391      2.00000
    265      -2.3038      2.00000
    266      -2.2932      2.00000
    267      -2.2501      2.00000
    268      -2.2213      2.00000
    269      -2.2171      2.00000
    270      -2.1859      2.00000
    271      -2.1782      2.00000
    272      -2.1526      2.00000
    273      -2.1245      2.00000
    274      -2.0787      2.00000
    275      -2.0184      2.00000
    276      -1.9691      2.00000
    277      -1.6214      2.00000
    278      -1.4943      2.00000
    279      -1.2231      2.00000
    280      -1.1261      2.00000
    281      -1.0863      2.00000
    282      -1.0191      2.00000
    283      -0.9737      2.00000
    284      -0.9716      2.00000
    285      -0.9539      2.00000
    286      -0.8970      2.00000
    287      -0.8704      2.00000
    288      -0.8233      2.00000
    289      -0.8013      2.00000
    290      -0.7890      2.00000
    291      -0.7627      2.00000
    292      -0.7541      2.00000
    293      -0.7160      2.00000
    294      -0.7116      2.00000
    295      -0.6900      2.00000
    296      -0.6802      2.00000
    297      -0.6703      2.00000
    298      -0.6497      2.00000
    299      -0.6306      2.00000
    300      -0.6249      2.00000
    301      -0.6138      2.00000
    302      -0.5540      2.00000
    303      -0.5524      2.00000
    304      -0.5329      2.00000
    305      -0.5258      2.00000
    306      -0.4882      2.00000
    307      -0.4683      2.00000
    308      -0.4564      2.00000
    309      -0.4509      2.00000
    310      -0.4260      2.00000
    311      -0.3882      2.00000
    312      -0.3802      2.00000
    313      -0.3757      2.00000
    314      -0.3614      2.00000
    315      -0.3450      2.00000
    316      -0.3280      2.00000
    317      -0.3125      2.00000
    318      -0.2996      2.00000
    319      -0.2836      2.00000
    320      -0.2752      2.00000
    321      -0.2659      2.00000
    322      -0.2528      2.00000
    323      -0.2407      2.00000
    324      -0.2262      2.00000
    325      -0.2202      2.00000
    326      -0.2060      2.00000
    327      -0.1773      2.00000
    328      -0.1610      2.00000
    329      -0.1399      2.00000
    330      -0.1276      2.00000
    331      -0.1215      2.00000
    332      -0.1112      2.00000
    333      -0.0854      2.00000
    334      -0.0649      2.00000
    335      -0.0583      2.00000
    336      -0.0128      2.00000
    337       0.0046      2.00000
    338       0.0100      2.00000
    339       0.0242      2.00000
    340       0.0516      2.00000
    341       0.0711      2.00000
    342       0.0798      2.00000
    343       0.0845      2.00000
    344       0.1135      2.00000
    345       0.1563      2.00000
    346       0.1674      2.00000
    347       0.1957      2.00000
    348       0.2081      2.00000
    349       0.2167      2.00000
    350       0.2369      2.00000
    351       0.2529      2.00000
    352       0.2793      2.00000
    353       0.3006      2.00000
    354       0.3332      2.00000
    355       0.3448      2.00000
    356       0.3838      2.00000
    357       0.4050      2.00000
    358       0.4197      2.00000
    359       0.4540      2.00000
    360       0.4772      2.00000
    361       0.4916      2.00000
    362       0.5266      2.00000
    363       0.5485      2.00000
    364       0.5593      2.00000
    365       0.6511      2.00000
    366       0.6553      2.00000
    367       0.6818      2.00000
    368       0.7045      2.00000
    369       0.7227      2.00000
    370       0.8078      2.00000
    371       0.8267      2.00000
    372       0.8794      2.00000
    373       0.9211      2.00000
    374       0.9317      2.00000
    375       0.9414      2.00000
    376       1.0084      2.00000
    377       1.0213      2.00000
    378       1.0267      2.00000
    379       1.0586      2.00000
    380       1.0847      2.00000
    381       1.0910      2.00000
    382       1.1097      2.00000
    383       1.1412      2.00000
    384       1.1687      2.00000
    385       1.1939      2.00000
    386       1.2029      2.00000
    387       1.2129      2.00000
    388       1.2431      2.00000
    389       1.2467      2.00000
    390       1.2512      2.00000
    391       1.2721      2.00000
    392       1.2800      2.00000
    393       1.2922      2.00000
    394       1.3222      2.00000
    395       1.3395      2.00000
    396       1.3528      2.00000
    397       1.3773      2.00000
    398       1.3911      2.00000
    399       1.3914      2.00000
    400       1.4063      2.00000
    401       1.4144      2.00000
    402       1.4263      2.00000
    403       1.4314      2.00000
    404       1.4655      2.00000
    405       1.4737      2.00000
    406       1.4822      2.00000
    407       1.5049      2.00000
    408       1.5111      2.00000
    409       1.5184      2.00000
    410       1.5355      2.00000
    411       1.5553      2.00000
    412       1.5784      2.00000
    413       1.5991      2.00000
    414       1.6094      2.00000
    415       1.6166      2.00000
    416       1.6245      2.00000
    417       1.6446      2.00000
    418       1.6640      2.00000
    419       1.6884      2.00000
    420       1.6896      2.00000
    421       1.7173      2.00000
    422       1.7406      2.00000
    423       1.7663      2.00000
    424       1.7811      2.00000
    425       1.8052      2.00000
    426       1.8250      2.00000
    427       1.8410      2.00000
    428       1.8693      2.00000
    429       1.9340      2.00000
    430       1.9676      2.00000
    431       1.9910      2.00000
    432       2.0473      2.00000
    433       7.2611      0.00000
    434       7.9499      0.00000
    435       8.0016      0.00000
    436       8.0389      0.00000
    437       8.1323      0.00000
    438       8.1438      0.00000
    439       8.2911      0.00000
    440       8.3495      0.00000
    441       8.4180      0.00000
    442       8.4620      0.00000
    443       8.4701      0.00000
    444       8.5174      0.00000
    445       8.5620      0.00000
    446       8.5957      0.00000
    447       8.6152      0.00000
    448       8.6364      0.00000
    449       8.6591      0.00000
    450       8.7020      0.00000
    451       8.7233      0.00000
    452       8.7290      0.00000
    453       8.7602      0.00000
    454       8.8018      0.00000
    455       8.8200      0.00000
    456       8.8429      0.00000
    457       8.8559      0.00000
    458       8.8815      0.00000
    459       8.8989      0.00000
    460       8.9431      0.00000
    461       8.9640      0.00000
    462       8.9745      0.00000
    463       9.0016      0.00000
    464       9.0241      0.00000
    465       9.0355      0.00000
    466       9.0465      0.00000
    467       9.0553      0.00000
    468       9.1174      0.00000
    469       9.1329      0.00000
    470       9.1512      0.00000
    471       9.1688      0.00000
    472       9.1733      0.00000
    473       9.1923      0.00000
    474       9.2211      0.00000
    475       9.2348      0.00000
    476       9.2408      0.00000
    477       9.2571      0.00000
    478       9.2646      0.00000
    479       9.2756      0.00000
    480       9.2988      0.00000
    481       9.3166      0.00000
    482       9.3437      0.00000
    483       9.3554      0.00000
    484       9.3718      0.00000
    485       9.3855      0.00000
    486       9.3891      0.00000
    487       9.3957      0.00000
    488       9.4086      0.00000
    489       9.4290      0.00000
    490       9.4470      0.00000
    491       9.4608      0.00000
    492       9.4774      0.00000
    493       9.5014      0.00000
    494       9.5134      0.00000
    495       9.5422      0.00000
    496       9.5633      0.00000
    497       9.5720      0.00000
    498       9.5845      0.00000
    499       9.6071      0.00000
    500       9.6167      0.00000
    501       9.6318      0.00000
    502       9.6558      0.00000
    503       9.6638      0.00000
    504       9.6724      0.00000
    505       9.6966      0.00000
    506       9.7185      0.00000
    507       9.7300      0.00000
    508       9.7458      0.00000
    509       9.7701      0.00000
    510       9.8033      0.00000
    511       9.8228      0.00000
    512       9.8457      0.00000
    513       9.8651      0.00000
    514       9.8935      0.00000
    515       9.9402      0.00000
    516       9.9509      0.00000
    517       9.9854      0.00000
    518      10.0138      0.00000
    519      10.0634      0.00000
    520      10.0801      0.00000
    521      10.1254      0.00000
    522      10.1686      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
 12.342 -15.030   0.023  -0.067  -0.042  -0.029   0.084   0.052
-15.030  18.324  -0.029   0.085   0.053   0.037  -0.108  -0.067
  0.023  -0.029  -8.523   0.027   0.019  10.246  -0.036  -0.026
 -0.067   0.085   0.027  -8.603  -0.052  -0.036  10.353   0.069
 -0.042   0.053   0.019  -0.052  -8.551  -0.026   0.069  10.284
 -0.029   0.037  10.246  -0.036  -0.026 -12.167   0.048   0.035
  0.084  -0.108  -0.036  10.353   0.069   0.048 -12.311  -0.093
  0.052  -0.067  -0.026   0.069  10.284   0.035  -0.093 -12.219
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.086   0.255   0.159  -0.037   0.112   0.070
  0.522   0.138  -0.081   0.238   0.148  -0.020   0.062   0.039
 -0.086  -0.081   2.210  -0.038  -0.041   0.263  -0.037  -0.029
  0.255   0.238  -0.038   2.384   0.111  -0.037   0.382   0.078
  0.159   0.148  -0.041   0.111   2.256  -0.029   0.078   0.302
 -0.037  -0.020   0.263  -0.037  -0.029   0.036  -0.011  -0.008
  0.112   0.062  -0.037   0.382   0.078  -0.011   0.071   0.023
  0.070   0.039  -0.029   0.078   0.302  -0.008   0.023   0.047


------------------------ 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    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16964.04109-16739.80538-15827.49785    -3.14312     4.13466    55.94513
  Hartree  5559.07249  5671.54653  6097.43340    -1.91460     1.62584    29.49303
  E(xc)   -4054.09216 -4053.40475 -4049.03972     0.13300     0.26454     0.12132
  Local   -1876.56428 -2196.30954 -3460.10842     8.88253    -0.63896   -80.03488
  n-local -2184.08388 -2182.70476 -2200.05081     0.06928    -1.16750     0.84645
  augment  1164.36634  1163.49701  1164.38869    -0.29081    -0.12948    -0.50157
  Kinetic 15143.17220 15123.18074 15062.10376    -5.70613    -2.72146    -5.93181
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.26690   -50.09666   -48.86746    -1.96985     1.36763    -0.06233
  in kB     -47.19890   -48.98817   -47.78617    -1.92626     1.33737    -0.06095
  external pressure =      -47.99 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
 -----------------------------------------------------------------------------------------------
   0.917E+02 0.578E+01 0.100E+03   -.109E+03 0.358E+01 -.128E+03   0.170E+02 -.937E+01 0.274E+02   0.801E-04 0.118E-04 0.126E-03
   0.103E+03 0.422E+01 0.102E+03   -.120E+03 0.472E+01 -.130E+03   0.168E+02 -.894E+01 0.285E+02   0.180E-03 0.175E-04 -.845E-04
   0.927E+02 0.376E+01 0.101E+03   -.109E+03 0.571E+01 -.128E+03   0.167E+02 -.947E+01 0.267E+02   0.117E-03 -.957E-05 0.315E-03
   -.922E+02 -.157E+01 -.914E+02   0.107E+03 -.902E+01 0.119E+03   -.151E+02 0.106E+02 -.271E+02   -.187E-03 0.530E-04 -.502E-03
   -.886E+02 -.950E+01 -.104E+03   0.105E+03 0.103E+00 0.132E+03   -.166E+02 0.940E+01 -.282E+02   -.976E-04 -.207E-04 0.173E-03
   -.854E+02 -.130E+01 -.102E+03   0.101E+03 -.922E+01 0.130E+03   -.157E+02 0.105E+02 -.275E+02   -.802E-04 0.129E-04 -.114E-03
   -.516E+02 0.783E+02 0.997E+02   0.518E+02 -.983E+02 -.127E+03   -.249E+00 0.200E+02 0.271E+02   -.512E-04 0.634E-04 0.133E-03
   -.631E+02 0.863E+02 0.100E+03   0.643E+02 -.106E+03 -.128E+03   -.123E+01 0.201E+02 0.279E+02   -.125E-03 0.148E-03 -.112E-03
   -.526E+02 0.809E+02 0.100E+03   0.523E+02 -.101E+03 -.126E+03   0.245E+00 0.198E+02 0.262E+02   -.529E-04 0.106E-03 0.334E-03
   0.556E+02 -.822E+02 -.824E+02   -.529E+02 0.102E+03 0.108E+03   -.267E+01 -.200E+02 -.252E+02   0.857E-04 -.145E-03 -.445E-03
   0.547E+02 -.799E+02 -.999E+02   -.545E+02 0.100E+03 0.128E+03   -.168E+00 -.204E+02 -.276E+02   0.699E-04 -.738E-04 0.177E-03
   0.444E+02 -.760E+02 -.101E+03   -.429E+02 0.955E+02 0.128E+03   -.151E+01 -.195E+02 -.271E+02   0.312E-04 -.759E-04 -.115E-03
   -.431E+02 -.844E+02 0.991E+02   0.600E+02 0.964E+02 -.126E+03   -.169E+02 -.120E+02 0.267E+02   -.216E-04 -.889E-04 0.128E-03
   -.572E+02 -.763E+02 0.111E+03   0.728E+02 0.881E+02 -.136E+03   -.156E+02 -.118E+02 0.249E+02   -.573E-04 -.164E-03 -.152E-03
   -.499E+02 -.854E+02 0.956E+02   0.673E+02 0.970E+02 -.121E+03   -.174E+02 -.116E+02 0.253E+02   -.559E-04 -.104E-03 0.306E-03
   0.514E+02 0.810E+02 -.102E+03   -.695E+02 -.901E+02 0.127E+03   0.181E+02 0.910E+01 -.256E+02   0.110E-03 0.124E-03 -.477E-03
   0.457E+02 0.900E+02 -.991E+02   -.630E+02 -.104E+03 0.126E+03   0.173E+02 0.136E+02 -.265E+02   0.114E-04 0.108E-03 0.192E-03
   0.452E+02 0.776E+02 -.101E+03   -.628E+02 -.874E+02 0.128E+03   0.176E+02 0.988E+01 -.267E+02   0.537E-04 0.671E-04 -.109E-03
   -.979E+02 -.448E+01 0.988E+02   0.118E+03 -.412E+01 -.126E+03   -.197E+02 0.860E+01 0.268E+02   -.563E-04 -.489E-04 -.199E-03
   -.103E+03 -.559E+01 0.920E+02   0.120E+03 -.529E+01 -.118E+03   -.173E+02 0.109E+02 0.257E+02   -.212E-03 0.138E-04 0.476E-03
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   0.892E+01 0.153E+02 0.223E+02   -.107E+02 -.197E+02 -.250E+02   0.174E+01 0.439E+01 0.267E+01   -.673E-05 -.117E-04 -.205E-04
 -----------------------------------------------------------------------------------------------
   0.700E+01 0.162E+02 -.142E+03   0.597E-12 0.746E-13 -.281E-12   -.700E+01 -.162E+02 0.142E+03   -.127E-03 -.875E-04 0.887E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87505      0.68768      0.42282         0.000135     -0.000386      0.000701
      2.81246      0.70234      7.32764        -0.000906      0.001734      0.002067
      2.87592      0.69403     14.25244        -0.001700     -0.001543     -0.001962
      1.78937      7.55406      6.41494         0.000401      0.000544      0.001856
      1.87977      7.60328     13.28293        -0.001877     -0.001027      0.003230
      1.84721      7.55894     20.21677         0.000057      0.000687      0.000361
      7.51885      2.12437      0.41002        -0.000932      0.001898      0.002126
      7.56509      2.08925      7.30507        -0.001512     -0.002497     -0.003370
      7.50701      2.12076     14.23289         0.002035     -0.000877     -0.001975
     -2.59049      6.12745      6.39932        -0.000992      0.000112      0.003485
     -2.69715      6.14974     13.31824         0.004142     -0.000067     -0.001935
     -2.67268      6.13008     20.22636        -0.000231     -0.000738      0.002170
      3.95151      5.55305      0.46665        -0.001227     -0.001218      0.001337
      4.02030      5.89759      7.59612         0.000309     -0.001315     -0.006543
      3.95895      5.55013     14.30319        -0.000303      0.002256     -0.003535
      0.81079      2.87730      6.37547        -0.000792     -0.001491      0.001114
      0.81664      2.67290     13.20052        -0.000733      0.005191     -0.001144
      0.82109      2.83236     20.18678         0.000497     -0.000179      0.003061
      2.03444      7.62339      3.91888        -0.001482     -0.001945      0.000885
      1.90540      7.55283     10.77789         0.004680      0.000373     -0.003465
      1.96647      7.59580     17.71718         0.000678      0.001205     -0.001268
      2.88733      0.75136      2.92154        -0.000437     -0.002643      0.000897
      2.73435      0.72754      9.81546        -0.005573      0.000090     -0.001211
      2.87703      0.75029     16.75517        -0.000028     -0.000273     -0.001066
     -2.83386      6.17108      3.91329        -0.000145     -0.000720      0.002978
     -2.71652      6.12283     10.81928        -0.002834      0.002471     -0.000116
     -2.78519      6.16087     17.72851        -0.001287      0.001338     -0.001147
      7.48512      2.16094      2.91166         0.001394     -0.000325     -0.000053
      7.62287      2.09037      9.78648         0.004219     -0.005148      0.000166
      7.50526      2.15796     16.73532         0.001567     -0.000307      0.000113
      0.84154      2.88861      3.86954         0.000439      0.000235      0.003381
      0.86935      2.98725     10.70385        -0.000689     -0.002565     -0.001127
      0.83698      2.86545     17.68378         0.001090     -0.002266     -0.001937
      3.95099      5.35162      2.96353        -0.001255      0.002397     -0.000160
      3.89129      5.26909      9.99748         0.003893      0.002599      0.000298
      3.93962      5.33799     16.79151         0.000790      0.000205      0.000525
     -0.84446      4.03048      1.64596         0.001222     -0.000633      0.002167
     -0.94013      4.11970      8.54211         0.004313      0.004862     -0.001237
     -0.83165      4.02251     15.45546        -0.002075     -0.001457     -0.000916
      5.59117      4.29352      5.23298         0.001572     -0.000971     -0.001344
      5.64783      4.23941     12.08607        -0.001063      0.001692     -0.000312
      5.62286      4.25199     18.98996         0.001545      0.003784     -0.000101
      1.71503      5.53587      1.69773         0.001575      0.000023      0.000693
      1.71253      5.59553      8.62565        -0.003140      0.002187     -0.000106
      1.71015      5.54578     15.51330         0.000329      0.002501     -0.001446
      3.06358      2.72872      5.13546        -0.001622      0.000861      0.001688
      3.06949      2.75813     12.01651        -0.002632      0.001527      0.001188
      3.06830      2.75661     18.95022        -0.004460      0.000175      0.000587
     -0.87158      6.99515      1.70966        -0.000715      0.001283      0.001289
     -0.88020      7.03071      8.62069         0.000799     -0.001771      0.000302
     -0.87512      7.00372     15.54007         0.000652      0.001529     -0.001219
      5.62849      1.28109      5.10285        -0.000562     -0.001278      0.001073
      5.65412      1.30353     11.97555         0.000351     -0.000441     -0.000983
      5.63945      1.28752     18.93305         0.002942     -0.003862     -0.000971
      5.03767      1.02811      1.67256        -0.000537     -0.000598     -0.001435
      4.92431      1.09363      8.63389         0.001774     -0.003865      0.003587
      5.03183      1.03452     15.49870         0.001791      0.000047      0.001692
     -0.23081      7.23241      4.99613         0.000113      0.000092     -0.001214
     -0.26010      7.27210     12.00886        -0.002195      0.000385     -0.002486
     -0.24582      7.24718     18.88203        -0.000786     -0.000449      0.000215
      6.14722      3.84941      1.63676         0.000621      0.000373     -0.000859
      6.12195      3.72309      8.56706        -0.001060      0.002208      0.004402
      6.15530      3.84889     15.46120        -0.000622      0.001855      0.001861
     -1.39020      4.42222      5.04546        -0.000795      0.000544     -0.002593
     -1.35001      4.43236     12.06578         0.000759      0.001562     -0.001721
     -1.37160      4.44121     18.91635         0.001762     -0.001111     -0.000479
      3.16548      3.42229      1.58827        -0.002427      0.000424     -0.001320
      3.19396      3.55379      8.32038        -0.002569     -0.003115      0.002560
      3.14541      3.42108     15.39111        -0.002216     -0.002625      0.001809
      1.67569      4.88753      5.16100        -0.001148     -0.001027     -0.001926
      1.59775      4.85750     12.18337         0.000805      0.002224     -0.000661
      1.62273      4.87715     18.96899         0.000515      0.001288     -0.000889
      0.01242      0.01798      1.91323         0.001053     -0.000265      0.000271
      4.71512      8.04998      8.79274        -0.000605     -0.002655     -0.007455
      0.00441      0.00856     15.75472         0.000665      0.001165     -0.002135
      0.03053      0.02094      5.34186         0.000618      0.001076      0.002435
      4.75759      8.24575     12.12416         0.000759      0.001047      0.002867
      0.00356      0.00660     19.17471         0.000055      0.000982      0.001276
      1.20836      2.08656      1.62899         0.001092      0.000654     -0.002404
      1.24039      2.19683      8.54181         0.003273      0.003356     -0.000572
      1.19291      2.07734     15.48552         0.001804      0.000590      0.003201
      3.62762      6.23279      5.09738        -0.002134      0.000093     -0.004731
      3.54480      6.18154     12.12704        -0.001327      0.001667      0.003241
      3.58446      6.20803     18.95631        -0.003225      0.002379      0.000937
      7.17727      0.00521      1.63916        -0.000335      0.001755     -0.001988
      6.92664      0.01893      8.58170        -0.003509      0.001465     -0.000186
      7.17101      0.00752     15.51149        -0.000065      0.002250      0.001421
      2.41957      0.01078      5.06212         0.001344     -0.002880     -0.002966
      2.38521      0.01518     12.07098         0.000367     -0.002148      0.002603
      2.39881      0.00777     18.93986        -0.000497     -0.002953      0.001426
     -3.57328      6.21663      1.64906         0.000304     -0.001478     -0.001744
     -3.14360      5.97783      8.59514         0.001843     -0.001928     -0.000816
     -3.58320      6.21307     15.53043        -0.000844     -0.000670      0.002156
     -1.18278      2.07364      5.04733         0.001342      0.002376     -0.003649
      8.33293      2.07068     12.03947         0.002997      0.001710      0.001951
     -1.19432      2.07939     18.92584         0.003452      0.002127      0.000826
      0.02625      5.56609      6.80265         0.000009     -0.000841     -0.001245
     -0.03256      5.59221     13.82503        -0.000777     -0.000829      0.003242
     -0.00897      5.55718     20.66766        -0.000136     -0.000513     -0.000522
      4.79024      2.67103      6.78817        -0.000411     -0.000953     -0.005480
      4.80009      2.71684     13.76977         0.000039      0.000099      0.002270
      4.79192      2.72415     20.64328         0.000813      0.000392     -0.000727
      4.76312      2.79761      3.36357         0.000098     -0.001075     -0.001036
      4.72436      2.86135     10.34787        -0.001332      0.000991      0.005469
      4.76340      2.79957     17.23077         0.000389     -0.000083      0.002710
      0.02124      5.45833      3.34091         0.001081     -0.000575     -0.005469
      0.05271      5.48623     10.36717         0.002546     -0.000702      0.001287
      0.01411      5.48350     17.22003        -0.000663      0.000001      0.001692
      3.67992      0.25600      1.67859        -0.000192      0.002253      0.001431
      3.58904      0.28125      8.60278        -0.000551      0.000525     -0.000877
      3.67309      0.26422     15.51835        -0.000275      0.001178     -0.001000
      1.11132      8.02551      5.09410         0.000935     -0.002135      0.002750
      1.09889      8.04220     12.01875         0.000305     -0.000491     -0.002141
      1.10616      8.02922     18.93547        -0.000146     -0.001124      0.001920
      7.49707      3.06275      1.64658        -0.001245     -0.001191      0.001345
      7.52098      3.01150      8.54962         0.001035     -0.002147     -0.000891
      7.50357      3.05974     15.47562         0.000889      0.000227      0.000894
     -2.72231      5.22693      5.13352         0.000424      0.002347      0.003144
     -2.70184      5.21361     12.08459         0.000164      0.000121     -0.002787
     -2.72272      5.22404     18.96568         0.000936      0.000380     -0.000642
      3.16294      4.98256      1.67273         0.001733     -0.000716      0.001892
      3.17107      5.07523      8.64505        -0.001361     -0.000895      0.003584
      3.15294      4.97860     15.50342         0.001303     -0.000497     -0.001118
      1.63457      3.32485      5.13160        -0.000491      0.000018      0.002146
      1.61768      3.30203     12.03881        -0.001410     -0.000247     -0.003608
      1.62289      3.31463     18.94952        -0.002097     -0.000595      0.001050
      0.07371      0.09561      6.31373        -0.000313      0.000578     -0.001086
      9.54213      0.00757     13.10316         0.000438      0.001157      0.007547
      0.01280      0.02905     20.15281        -0.000451     -0.000253     -0.000107
      0.02342      0.03170      2.89096        -0.000703     -0.000125     -0.000215
      4.68942      7.90814      9.76499        -0.002202     -0.004589     -0.003639
      0.01145      0.03434     16.73346        -0.000892     -0.000723     -0.001761
      4.38179      7.17710      8.31644        -0.000123     -0.002707     -0.005619
 -----------------------------------------------------------------------------------
    total drift:                               -0.002447      0.008745      0.000851


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75586465 eV

  energy  without entropy=     -941.75586465  energy(sigma->0) =     -941.75586465
 


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -48.26690     -1.96985     -0.06233
     -1.96985    -50.09666      1.36763
     -0.06233      1.36763    -48.86746
  FORCES: max atom, RMS     0.007937    0.003405
  FORCE total and by dimension    0.039263    0.007547
  Stress total and by dimension   85.081761   50.096656


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   35.41: real time   35.64
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    75931. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24969. kBytes
   fftplans  :       3776. kBytes
   grid      :       7346. kBytes
   one-center:        186. kBytes
   wavefun   :       9654. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       48.671
                            User time (sec):       43.179
                          System time (sec):        5.492
                         Elapsed time (sec):       48.813
  
                   Maximum memory used (kb):      106080.
                   Average memory used (kb):           0.
  
                          Minor page faults:        33181
                          Major page faults:            0
                 Voluntary context switches:         3120
