 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.12  14:19:58
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Cu 22Jun2005                  
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE 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
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    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   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  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 N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    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   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  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 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Cu 22Jun2005                  :
 energy of atom  1       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Cu  H  C  N  O                          
  positions in cartesian coordinates
  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 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Cu  H  C  N  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.249  0.037  0.998- 165 1.98 168 1.99 199 2.04 197 2.04
   2  0.745  0.961  0.002- 167 1.96 166 1.98 198 2.01 200 2.03
   3  0.462  0.997  0.107- 161 1.91 195 1.94 171 1.94
   4  0.541  0.998  0.893- 162 1.92 196 1.94 172 1.95
   5  0.961  0.112  0.107- 163 1.92 193 1.94 169 1.95
   6  0.042  0.862  0.885- 201 1.88 164 1.98 194 2.00 170 2.02
   7  0.749  0.169  0.997- 190 1.86 191 1.86
   8  0.232  0.817  0.983- 201 1.89 189 1.90 192 1.93
   9  0.964  0.134  0.301-  81 1.09
  10  0.042  0.866  0.700-  82 1.09
  11  0.461  0.171  0.301-  83 1.09
  12  0.544  0.824  0.701-  84 1.09
  13  0.399  0.009  0.294-  93 1.09
  14  0.605  0.989  0.711-  94 1.09
  15  0.899  0.286  0.295-  95 1.09
  16  0.093  0.725  0.694-  96 1.09
  17  0.357  0.231  0.630- 121 1.10
  18  0.644  0.770  0.374- 122 1.10
  19  0.144  0.597  0.365- 123 1.10
  20  0.857  0.401  0.632- 124 1.10
  21  0.432  0.161  0.669- 121 1.10
  22  0.567  0.839  0.336- 122 1.10
  23  0.070  0.488  0.327- 123 1.10
  24  0.931  0.510  0.671- 124 1.10
  25  0.457  0.143  0.565- 121 1.10
  26  0.543  0.857  0.440- 122 1.10
  27  0.045  0.575  0.431- 123 1.10
  28  0.957  0.424  0.567- 124 1.10
  29  0.395  0.000  0.608- 125 1.10
  30  0.600  0.000  0.399- 126 1.10
  31  0.107  0.391  0.392- 127 1.10
  32  0.894  0.610  0.610- 128 1.10
  33  0.735  0.055  0.461- 126 1.10
  34  0.261  0.946  0.544- 125 1.10
  35  0.242  0.402  0.456- 127 1.10
  36  0.761  0.599  0.544- 128 1.10
  37  0.609  0.023  0.506- 126 1.10
  38  0.390  0.976  0.500- 125 1.10
  39  0.114  0.476  0.498- 127 1.10
  40  0.891  0.526  0.502- 128 1.10
  41  0.156  0.816  0.175- 137 1.09
  42  0.839  0.186  0.827- 138 1.09
  43  0.659  0.358  0.166- 139 1.09
  44  0.336  0.641  0.827- 140 1.09
  45  0.275  0.072  0.842- 149 1.09
  46  0.724  0.942  0.169- 150 1.09
  47  0.229  0.224  0.159- 151 1.09
  48  0.771  0.773  0.841- 152 1.09
  49  0.129  0.784  0.472- 153 1.10
  50  0.871  0.214  0.528- 154 1.10
  51  0.372  0.314  0.529- 155 1.10
  52  0.633  0.683  0.468- 156 1.10
  53  0.148  0.875  0.446- 153 1.10
  54  0.852  0.125  0.555- 154 1.10
  55  0.352  0.430  0.556- 155 1.10
  56  0.653  0.566  0.440- 156 1.10
  57  0.147  0.762  0.366- 153 1.09
  58  0.851  0.238  0.635- 154 1.09
  59  0.352  0.397  0.635- 155 1.09
  60  0.651  0.600  0.361- 156 1.09
  61  0.042  0.331  0.685- 157 1.10
  62  0.957  0.669  0.316- 158 1.10
  63  0.460  0.644  0.313- 159 1.10
  64  0.542  0.354  0.686- 160 1.10
  65  0.189  0.293  0.640- 157 1.10
  66  0.810  0.707  0.362- 158 1.10
  67  0.313  0.649  0.359- 159 1.10
  68  0.690  0.348  0.641- 160 1.10
  69  0.071  0.317  0.583- 157 1.10
  70  0.930  0.682  0.419- 158 1.10
  71  0.572  0.266  0.583- 160 1.10
  72  0.432  0.732  0.416- 159 1.10
  73  0.252  0.044  0.227- 161 1.37  93 1.39  77 1.43
  74  0.753  0.952  0.775- 162 1.37  94 1.39  78 1.43
  75  0.751  0.186  0.228- 163 1.37  95 1.39  79 1.43
  76  0.241  0.824  0.762- 164 1.37  96 1.39  80 1.43
  77  0.129  0.078  0.228- 169 1.38  81 1.39  73 1.43
  78  0.877  0.919  0.774- 170 1.38  82 1.39  74 1.43
  79  0.628  0.153  0.229- 171 1.38  83 1.39  75 1.43
  80  0.370  0.850  0.767- 172 1.38  84 1.39  76 1.43
  81  0.057  0.107  0.298-   9 1.09  77 1.39  85 1.41
  82  0.949  0.893  0.704-  10 1.09  78 1.39  86 1.41
  83  0.555  0.195  0.298-  11 1.09  79 1.39  87 1.41
  84  0.447  0.804  0.701-  12 1.09  80 1.39  88 1.41
  85  0.111  0.102  0.368- 177 1.37  81 1.41  89 1.45
  86  0.893  0.898  0.635- 178 1.36  82 1.41  90 1.45
  87  0.610  0.268  0.369- 179 1.36  83 1.41  91 1.45
  88  0.392  0.732  0.629- 180 1.37  84 1.41  92 1.45
  89  0.234  0.066  0.366- 173 1.37  93 1.41  85 1.45
  90  0.769  0.934  0.637- 174 1.37  94 1.40  86 1.45
  91  0.734  0.303  0.367- 176 1.37  95 1.41  87 1.45
  92  0.265  0.702  0.627- 175 1.37  96 1.40  88 1.45
  93  0.306  0.036  0.295-  13 1.09  73 1.39  89 1.41
  94  0.699  0.962  0.709-  14 1.09  74 1.39  90 1.40
  95  0.805  0.261  0.296-  15 1.09  75 1.39  91 1.41
  96  0.188  0.749  0.695-  16 1.09  76 1.39  92 1.40
  97  0.218  0.095  0.504- 173 1.32 101 1.44 117 1.53
  98  0.782  0.906  0.500- 174 1.32 102 1.44 118 1.53
  99  0.284  0.590  0.492- 175 1.32 104 1.44 119 1.53
 100  0.719  0.411  0.505- 176 1.32 103 1.44 120 1.53
 101  0.100  0.137  0.507- 177 1.32  97 1.44 105 1.52
 102  0.901  0.863  0.496- 178 1.32  98 1.44 106 1.52
 103  0.600  0.371  0.508- 179 1.32 100 1.44 108 1.52
 104  0.405  0.627  0.491- 180 1.32  99 1.44 107 1.52
 105  0.035  0.190  0.588- 109 1.51 101 1.52 154 1.53 157 1.56
 106  0.964  0.809  0.414- 110 1.51 102 1.52 153 1.53 158 1.56
 107  0.469  0.599  0.409- 111 1.52 104 1.52 156 1.53 159 1.56
 108  0.535  0.398  0.589- 112 1.51 103 1.52 155 1.53 160 1.56
 109  0.068  0.154  0.650- 182 1.32 113 1.44 105 1.51
 110  0.930  0.847  0.353- 181 1.31 114 1.44 106 1.51
 111  0.435  0.502  0.347- 183 1.31 115 1.44 107 1.52
 112  0.567  0.496  0.651- 184 1.31 116 1.44 108 1.51
 113  0.187  0.114  0.649- 185 1.32 109 1.44 117 1.52
 114  0.812  0.889  0.356- 186 1.32 110 1.44 118 1.52
 115  0.316  0.462  0.348- 187 1.32 111 1.44 119 1.52
 116  0.686  0.537  0.650- 188 1.32 112 1.44 120 1.52
 117  0.279  0.091  0.580- 113 1.52  97 1.53 125 1.54 121 1.55
 118  0.720  0.910  0.425- 114 1.52  98 1.53 126 1.54 122 1.55
 119  0.224  0.509  0.417- 115 1.52  99 1.53 127 1.54 123 1.55
 120  0.779  0.491  0.581- 116 1.52 100 1.53 128 1.54 124 1.55
 121  0.388  0.162  0.613-  17 1.10  25 1.10  21 1.10 117 1.55
 122  0.612  0.839  0.391-  18 1.10  26 1.10  22 1.10 118 1.55
 123  0.114  0.545  0.382-  27 1.10  19 1.10  23 1.10 119 1.55
 124  0.888  0.454  0.615-  20 1.10  28 1.10  24 1.10 120 1.55
 125  0.335  0.997  0.556-  38 1.10  34 1.10  29 1.10 117 1.54
 126  0.662  0.004  0.450-  37 1.10  33 1.10  30 1.10 118 1.54
 127  0.168  0.440  0.443-  31 1.10  35 1.10  39 1.10 119 1.54
 128  0.835  0.561  0.558-  32 1.10  40 1.10  36 1.10 120 1.54
 129  0.142  0.112  0.773- 185 1.37 149 1.40 133 1.45
 130  0.856  0.894  0.234- 186 1.36 150 1.40 134 1.45
 131  0.360  0.336  0.225- 187 1.37 151 1.40 135 1.45
 132  0.640  0.662  0.773- 188 1.37 152 1.40 136 1.45
 133  0.019  0.146  0.770- 182 1.36 138 1.41 129 1.45
 134  0.978  0.857  0.235- 181 1.36 137 1.40 130 1.45
 135  0.482  0.374  0.226- 183 1.36 139 1.41 131 1.45
 136  0.516  0.624  0.770- 184 1.36 140 1.41 132 1.45
 137  0.064  0.843  0.173-  41 1.09 141 1.39 134 1.40
 138  0.932  0.161  0.831-  42 1.09 142 1.39 133 1.41
 139  0.567  0.328  0.163-  43 1.09 143 1.39 135 1.41
 140  0.429  0.670  0.831-  44 1.09 144 1.39 136 1.41
 141  0.024  0.863  0.109- 189 1.37 137 1.39 146 1.43
 142  0.972  0.144  0.896- 190 1.37 138 1.39 145 1.43
 143  0.527  0.244  0.099- 191 1.37 139 1.39 147 1.43
 144  0.469  0.752  0.896- 192 1.37 140 1.39 148 1.43
 145  0.096  0.112  0.900- 197 1.37 149 1.39 142 1.43
 146  0.902  0.897  0.108- 198 1.37 150 1.39 141 1.43
 147  0.406  0.208  0.098- 199 1.37 151 1.39 143 1.43
 148  0.591  0.789  0.900- 200 1.37 152 1.39 144 1.43
 149  0.182  0.096  0.839-  45 1.09 145 1.39 129 1.40
 150  0.817  0.914  0.170-  46 1.09 146 1.39 130 1.40
 151  0.321  0.252  0.160-  47 1.09 147 1.39 131 1.40
 152  0.678  0.745  0.839-  48 1.09 148 1.39 132 1.40
 153  0.106  0.807  0.425-  57 1.09  49 1.10  53 1.10 106 1.53
 154  0.893  0.192  0.576-  58 1.09  50 1.10  54 1.10 105 1.53
 155  0.393  0.383  0.576-  59 1.09  51 1.10  55 1.10 108 1.53
 156  0.611  0.613  0.420-  60 1.09  52 1.10  56 1.10 107 1.53
 157  0.088  0.289  0.627-  65 1.10  69 1.10  61 1.10 105 1.56
 158  0.911  0.711  0.375-  66 1.10  70 1.10  62 1.10 106 1.56
 159  0.414  0.660  0.371-  72 1.10  67 1.10  63 1.10 107 1.56
 160  0.589  0.338  0.627-  68 1.10  71 1.10  64 1.10 108 1.56
 161  0.298  0.023  0.151- 165 1.34  73 1.37   3 1.91
 162  0.706  0.970  0.851- 166 1.34  74 1.37   4 1.92
 163  0.798  0.129  0.152- 167 1.34  75 1.37   5 1.92
 164  0.191  0.885  0.835- 168 1.33  76 1.37   6 1.98
 165  0.209  0.042  0.107- 161 1.34 169 1.35   1 1.98
 166  0.795  0.949  0.894- 162 1.34 170 1.35   2 1.98
 167  0.708  0.067  0.108- 163 1.34 171 1.35   2 1.96
 168  0.282  0.940  0.884- 164 1.33 172 1.35   1 1.99
 169  0.107  0.076  0.151- 165 1.35  77 1.38   5 1.95
 170  0.898  0.917  0.850- 166 1.35  78 1.38   6 2.02
 171  0.605  0.079  0.152- 167 1.35  79 1.38   3 1.94
 172  0.392  0.923  0.845- 168 1.35  80 1.38   4 1.95
 173  0.283  0.061  0.435-  97 1.32  89 1.37
 174  0.719  0.939  0.569-  98 1.32  90 1.37
 175  0.216  0.628  0.559-  99 1.32  92 1.37
 176  0.783  0.376  0.436- 100 1.32  91 1.37
 177  0.047  0.138  0.440- 101 1.32  85 1.37
 178  0.956  0.863  0.563- 102 1.32  86 1.36
 179  0.546  0.305  0.441- 103 1.32  87 1.36
 180  0.459  0.692  0.558- 104 1.32  88 1.37
 181  0.011  0.834  0.296- 110 1.31 134 1.36
 182  0.986  0.168  0.707- 109 1.32 133 1.36
 183  0.515  0.458  0.289- 111 1.31 135 1.36
 184  0.485  0.539  0.708- 112 1.31 136 1.36
 185  0.223  0.095  0.710- 113 1.32 129 1.37
 186  0.776  0.911  0.297- 114 1.32 130 1.36
 187  0.280  0.381  0.288- 115 1.32 131 1.37
 188  0.720  0.617  0.711- 116 1.32 132 1.37
 189  0.080  0.856  0.040- 194 1.35 141 1.37   8 1.90
 190  0.914  0.151  0.966- 193 1.35 142 1.37   7 1.86
 191  0.584  0.182  0.030- 196 1.35 143 1.37   7 1.86
 192  0.410  0.814  0.966- 195 1.35 144 1.37   8 1.93
 193  0.997  0.124  0.008- 197 1.33 190 1.35   5 1.94
 194  0.997  0.885  1.000- 198 1.32 189 1.35   6 2.00
 195  0.491  0.884  0.008- 200 1.33 192 1.35   3 1.94
 196  0.503  0.112  0.989- 199 1.33 191 1.35   4 1.94
 197  0.105  0.101  0.971- 193 1.33 145 1.37   1 2.04
 198  0.891  0.909  0.038- 194 1.32 146 1.37   2 2.01
 199  0.396  0.125  0.028- 196 1.33 147 1.37   1 2.04
 200  0.599  0.871  0.970- 195 1.33 148 1.37   2 2.03
 201  0.136  0.764  0.882-   6 1.88   8 1.89
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000 -0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.046729  0.000026  0.001735      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    460
   number of dos      NEDOS =    301   number of ions     NIONS =    201
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  14574
   dimension x,y,z NGX =    80 NGY =  126 NGZ =  140
   dimension x,y,z NGXF=   160 NGYF=  252 NGZF=  280
   support grid    NGXF=   160 NGYF=  252 NGZF=  280
   ions per type =               8  64  88  40   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.43, 12.64, 12.89 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.86, 25.28, 25.77 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    80 NGY =  123 NGZ =  134
 SYSTEM =  unknown system                          
 POSCAR =  Cu  H  C  N  O                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    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  =  520.0 eV  38.22 Ry    6.18 a.u.  19.89 30.81 33.58*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    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   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    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=  -0.262E-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 =  63.55  1.00 12.01 14.00 16.00
  Ionic Valenz
   ZVAL   =  11.00  1.00  4.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     710.0000    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  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.54E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      14.15        95.46
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.030904  1.948126 14.459773  1.062763
  Thomas-Fermi vector in A             =   2.165026
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    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     =    PE    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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 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          105
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     2843.33
      direct lattice vectors                 reciprocal lattice vectors
    10.699900000  0.000000000  0.000000000     0.093458817  0.000051708  0.003470934
    -0.009167950 16.570497464  0.000000000     0.000000000  0.060348218  0.031176086
    -0.590994602 -8.284567830 16.036615518     0.000000000  0.000000000  0.062357297

  length of vectors
    10.699900000 16.570500000 18.059799999     0.093523262  0.067925369  0.062357297


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.04672941  0.00002585  0.00173547       0.500
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.50000000 -0.00000000  0.00000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.24853685  0.03676221  0.99815201
   0.74468725  0.96123289  0.00243069
   0.46157522  0.99691466  0.10663223
   0.54137138  0.99838852  0.89299703
   0.96096497  0.11179199  0.10716538
   0.04160770  0.86167768  0.88504772
   0.74914309  0.16907404  0.99743054
   0.23173920  0.81745325  0.98278717
   0.96355548  0.13418678  0.30087770
   0.04229140  0.86596089  0.69977733
   0.46136900  0.17078703  0.30123189
   0.54437206  0.82393412  0.70075572
   0.39886510  0.00922727  0.29416868
   0.60514559  0.98856794  0.71072415
   0.89910483  0.28648260  0.29546010
   0.09258556  0.72539970  0.69360333
   0.35691433  0.23064300  0.63009555
   0.64389659  0.76955307  0.37417247
   0.14402889  0.59650938  0.36497102
   0.85691245  0.40146547  0.63192947
   0.43206000  0.16092206  0.66894601
   0.56685278  0.83935313  0.33613327
   0.06999337  0.48760205  0.32740013
   0.93134587  0.51035967  0.67091775
   0.45713107  0.14291800  0.56488914
   0.54336154  0.85654602  0.44009099
   0.04482507  0.57459653  0.43104606
   0.95735525  0.42435207  0.56700181
   0.39534106  0.00000318  0.60751784
   0.59999378  0.00033809  0.39907361
   0.10742000  0.39094056  0.39196488
   0.89387689  0.60971531  0.60952076
   0.73485109  0.05528977  0.46136855
   0.26128240  0.94568162  0.54375376
   0.24199384  0.40206902  0.45586489
   0.76100713  0.59899013  0.54433431
   0.60933079  0.02349534  0.50610118
   0.38962353  0.97631069  0.50029571
   0.11355886  0.47639714  0.49843248
   0.89086571  0.52595744  0.50242771
   0.15580753  0.81550754  0.17541357
   0.83935051  0.18606872  0.82699682
   0.65900785  0.35783156  0.16646093
   0.33603951  0.64095612  0.82684841
   0.27547893  0.07172152  0.84168196
   0.72428296  0.94171806  0.16944598
   0.22859469  0.22379637  0.15945759
   0.77081198  0.77271965  0.84120368
   0.12938940  0.78428446  0.47227733
   0.87112492  0.21430722  0.52810083
   0.37161956  0.31358329  0.52903557
   0.63337629  0.68262440  0.46794787
   0.14782118  0.87483641  0.44587775
   0.85207893  0.12454170  0.55548317
   0.35196495  0.43046877  0.55579745
   0.65280458  0.56554552  0.44032358
   0.14692010  0.76180638  0.36588518
   0.85148421  0.23793841  0.63461583
   0.35162800  0.39690785  0.63539592
   0.65134418  0.59993424  0.36118344
   0.04198769  0.33136908  0.68534660
   0.95661220  0.66899796  0.31643522
   0.45956283  0.64432217  0.31281039
   0.54248058  0.35374351  0.68564904
   0.18940870  0.29256222  0.64026290
   0.80967185  0.70747671  0.36237509
   0.31300286  0.64941883  0.35860809
   0.68997691  0.34842144  0.64090206
   0.07051004  0.31714578  0.58292038
   0.92951381  0.68232031  0.41873362
   0.57168537  0.26606171  0.58311369
   0.43167401  0.73155093  0.41584460
   0.25206663  0.04380576  0.22710216
   0.75339700  0.95233321  0.77540738
   0.75124719  0.18585443  0.22804937
   0.24142862  0.82440316  0.76243332
   0.12921362  0.07782355  0.22778435
   0.87670604  0.91865788  0.77432984
   0.62753478  0.15347665  0.22853388
   0.36980723  0.85015085  0.76719180
   0.05677522  0.10668262  0.29761891
   0.94850672  0.89252720  0.70449778
   0.55494888  0.19465948  0.29814645
   0.44708072  0.80449030  0.70055368
   0.11079008  0.10236710  0.36779394
   0.89293330  0.89759167  0.63509535
   0.60983566  0.26832091  0.36851541
   0.39235437  0.73196893  0.62887521
   0.23419627  0.06558490  0.36625621
   0.76920999  0.93386584  0.63746493
   0.73381439  0.30294650  0.36725081
   0.26455302  0.70188486  0.62734247
   0.30563349  0.03597105  0.29468624
   0.69879073  0.96208372  0.70917832
   0.80536148  0.26084435  0.29576565
   0.18811105  0.74898343  0.69512111
   0.21842594  0.09465033  0.50367298
   0.78225762  0.90552657  0.50030320
   0.28361109  0.58983842  0.49219176
   0.71859865  0.41050891  0.50494570
   0.09958637  0.13704002  0.50663371
   0.90132407  0.86291190  0.49624187
   0.59954883  0.37102674  0.50767133
   0.40504977  0.62678989  0.49055550
   0.03505040  0.19049420  0.58849824
   0.96425120  0.80943448  0.41379492
   0.46888753  0.59866604  0.40860118
   0.53520736  0.39847869  0.58934879
   0.06774427  0.15443909  0.64995697
   0.93025462  0.84650387  0.35332081
   0.43486224  0.50150854  0.34669472
   0.56733242  0.49600063  0.65085678
   0.18709853  0.11361311  0.64921741
   0.81156209  0.88879615  0.35581510
   0.31562489  0.46150850  0.34806347
   0.68607662  0.53684700  0.65012346
   0.27895949  0.09098914  0.57997899
   0.72014476  0.90981890  0.42483590
   0.22350880  0.50894174  0.41676500
   0.77874190  0.49052810  0.58134773
   0.38812796  0.16158985  0.61343866
   0.61183967  0.83850035  0.39128269
   0.11367856  0.54450280  0.38243543
   0.88793075  0.45397333  0.61531562
   0.33480338  0.99678170  0.55608679
   0.66245098  0.00366764  0.44970898
   0.16819628  0.43998116  0.44269378
   0.83462040  0.56098189  0.55757151
   0.14247041  0.11236540  0.77278027
   0.85582282  0.89445353  0.23426327
   0.35984649  0.33573500  0.22525326
   0.63958574  0.66176456  0.77299602
   0.01857910  0.14637688  0.76968984
   0.97841128  0.85741776  0.23487874
   0.48232596  0.37391762  0.22641748
   0.51643525  0.62359473  0.77005525
   0.06402852  0.84265156  0.17276526
   0.93209660  0.16116167  0.83138303
   0.56729656  0.32769089  0.16349086
   0.42922582  0.66975432  0.83145100
   0.02350963  0.86278309  0.10946075
   0.97242033  0.14370368  0.89645973
   0.52704197  0.24445979  0.09943432
   0.46896743  0.75244802  0.89646534
   0.09552086  0.11213489  0.90028847
   0.90154652  0.89745816  0.10813940
   0.40580292  0.20752885  0.09808553
   0.59098943  0.78926982  0.89996047
   0.18173681  0.09615244  0.83945643
   0.81674936  0.91443832  0.16976961
   0.32098746  0.25164996  0.16001257
   0.67760255  0.74537991  0.83923943
   0.10637422  0.80711779  0.42544201
   0.89318958  0.19229801  0.57561647
   0.39336739  0.38328020  0.57632984
   0.61079630  0.61313187  0.42049147
   0.08832891  0.28938457  0.62685421
   0.91086828  0.71059969  0.37527370
   0.41419393  0.65996790  0.37144683
   0.58896661  0.33775982  0.62729383
   0.29808524  0.02335278  0.15055671
   0.70639527  0.96978718  0.85090086
   0.79756499  0.12905165  0.15173152
   0.19098817  0.88485632  0.83545933
   0.20949846  0.04210669  0.10686482
   0.79460952  0.94949027  0.89364180
   0.70795874  0.06715913  0.10827846
   0.28243013  0.94010495  0.88434869
   0.10668159  0.07577022  0.15146962
   0.89815907  0.91724484  0.84953898
   0.60467373  0.07907851  0.15242680
   0.39154724  0.92280324  0.84495884
   0.28260213  0.06074455  0.43510989
   0.71930386  0.93927501  0.56930840
   0.21631212  0.62778121  0.55902818
   0.78270208  0.37615647  0.43635828
   0.04715995  0.13769858  0.43996066
   0.95557982  0.86258865  0.56254389
   0.54642819  0.30459992  0.44070521
   0.45879370  0.69247658  0.55793755
   0.01096095  0.83351445  0.29570392
   0.98605001  0.16768145  0.70712863
   0.51536536  0.45788074  0.28861514
   0.48508565  0.53941168  0.70770980
   0.22265447  0.09497333  0.71004009
   0.77631464  0.91061470  0.29694108
   0.28027183  0.38137150  0.28821605
   0.72031599  0.61691612  0.71055330
   0.07991268  0.85642578  0.04007828
   0.91416522  0.15051327  0.96567134
   0.58425762  0.18222272  0.02967459
   0.40951624  0.81386551  0.96569628
   0.99712979  0.12418425  0.00822430
   0.99701174  0.88452808  0.99951265
   0.49066852  0.88396281  0.00791875
   0.50262473  0.11203157  0.98914138
   0.10536589  0.10108703  0.97090187
   0.89077011  0.90945790  0.03802610
   0.39599572  0.12518860  0.02825222
   0.59921654  0.87123776  0.97039740
   0.13573545  0.76446804  0.88184754
 
 position of ions in cartesian coordinates  (Angst):
   2.06908000 -7.66009000 16.00698000
   7.95783000 15.90797000  0.03898000
   4.86665000 15.63597000  1.71002000
   5.25571000  9.14570000 14.32065000
  10.21787000  0.96463000  1.71857000
  -0.08576000  6.94619000 14.19317000
   7.42473000 -5.46164000 15.99541000
   1.89127000  5.40364000 15.76058000
  10.13090000 -0.26910000  4.82506000
   0.03101000  8.55205000 11.22206000
   4.75701000  0.33445000  4.83074000
   5.40303000  7.84754000 11.23775000
   4.09388000 -2.28416000  4.71747000
   6.04590000 10.49302000 11.39761000
   9.44309000  2.29940000  4.73818000
   0.57409000  6.27403000 11.12305000
   3.44445000 -1.39820000 10.10460000
   6.66144000  9.65202000  6.00046000
   1.31993000  6.86083000  5.85290000
   8.79173000  1.41722000 10.13401000
   4.22618000 -2.87537000 10.72763000
   5.85892000 11.12378000  5.39044000
   0.55096000  5.36744000  5.25039000
   9.56412000  2.89865000 10.75925000
   4.55610000 -2.31164000  9.05891000
   5.54597000 10.54743000  7.05757000
   0.21961000  5.95032000  6.91252000
   9.90462000  2.33436000  9.09279000
   3.87107000 -5.03297000  9.74253000
   6.18402000 -3.30055000  6.39979000
   0.91415000  3.23082000  6.28579000
   9.19858000  5.05367000  9.77465000
   7.58966000 -2.90606000  7.39879000
   2.46567000 11.16565000  8.71997000
   2.31621000  2.88584000  7.31053000
   7.81551000  5.41599000  8.72928000
   6.22046000 -3.80350000  8.11615000
   3.86431000 12.03322000  8.02305000
   0.91613000  3.76484000  7.99317000
   9.23042000  4.55298000  8.05724000
   1.55598000 12.06014000  2.81304000
   8.49051000 -3.76806000 13.26223000
   6.94966000  4.55039000  2.66947000
   3.10105000  3.77088000 13.25985000
   2.44951000 -5.78451000 13.49773000
   7.64098000 14.20095000  2.71734000
   2.34965000  2.38738000  2.55716000
   7.74338000  5.83534000 13.49006000
   1.09815000  9.08337000  7.57373000
   9.00688000 -0.82391000  8.46895000
   3.66076000  0.81340000  8.48394000
   6.49425000  7.43468000  7.50430000
   1.31014000 10.80257000  7.15037000
   8.78773000 -2.53822000  8.90807000
   3.43357000  2.52854000  8.91311000
   6.71953000  5.72348000  7.06130000
   1.34881000  9.59231000  5.86756000
   8.73356000 -1.31476000 10.17709000
   3.38323000  1.31298000 10.18960000
   6.75036000  6.94896000  5.79216000
   0.04119000 -0.18685000 10.99064000
  10.04251000  8.46410000  5.07455000
   4.72650000  8.08524000  5.01642000
   5.39603000  0.18140000 10.99549000
   1.64558000 -0.45640000 10.26765000
   8.44276000  8.72112000  5.81127000
   3.13121000  7.79028000  5.75086000
   7.00072000  0.46392000 10.27790000
   0.40704000  0.42602000  9.34807000
   9.69198000  7.83736000  6.71507000
   5.76992000 -0.42207000  9.35117000
   4.36640000  8.67707000  6.66874000
   2.56247000 -1.15556000  3.64195000
   7.59428000  9.35672000 12.43491000
   7.90179000  1.19041000  3.65714000
   2.12511000  7.34434000 12.22685000
   1.24724000 -0.59752000  3.65289000
   8.91462000  8.80763000 12.41763000
   6.57809000  0.64988000  3.66491000
   3.49570000  7.73157000 12.30316000
   0.43062000 -0.69786000  4.77280000
   9.72439000  8.95316000 11.29776000
   5.75991000  0.75559000  4.78126000
   4.36232000  7.52702000 11.23451000
   0.96714000 -1.35074000  5.89817000
   9.17073000  9.61205000 10.18478000
   6.30493000  1.39322000  5.90974000
   3.81978000  6.91913000 10.08503000
   2.28882000 -1.94750000  5.87351000
   7.84517000 10.19350000 10.22278000
   7.63192000  1.97746000  5.88946000
   2.45350000  6.43332000 10.06045000
   3.09576000 -1.84529000  4.72577000
   7.04905000 10.06697000 11.37282000
   8.44010000  1.87203000  4.74308000
   1.59509000  6.65225000 11.14739000
   2.03860000 -2.60431000  8.07721000
   8.06610000 10.86023000  8.02317000
   2.73832000  5.69632000  7.89309000
   7.38675000  2.61908000  8.09762000
   0.76489000 -1.92642000  8.12469000
   9.34289000 10.18773000  7.95804000
   6.11168000  1.94226000  8.14133000
   4.03833000  6.32218000  7.86685000
   0.02549000 -1.71887000  9.43752000
  10.06542000  9.98462000  6.63587000
   4.77008000  6.53511000  6.55258000
   5.37471000  1.72049000  9.45116000
   0.33932000 -2.82548000 10.42311000
   9.73706000 11.09988000  5.66607000
   4.44349000  5.43803000  5.55981000
   5.68120000  2.82691000 10.43754000
   1.61721000 -3.49586000 10.41125000
   8.46520000 11.78002000  5.70607000
   3.16722000  4.76387000  5.58176000
   6.95181000  3.50983000 10.42578000
   2.64124000 -3.29714000  9.30090000
   7.44606000 11.55657000  6.81293000
   2.14055000  4.98070000  6.68350000
   7.98439000  3.31208000  9.32285000
   3.78891000 -2.40445000  9.83748000
   6.30769000 10.65276000  6.27485000
   0.98534000  5.85437000  6.13297000
   9.13296000  2.42494000  9.86758000
   3.24458000 11.91023000  8.91775000
   6.82235000 -3.66487000  7.21181000
   1.53402000  3.62318000  7.09931000
   8.59569000  4.67651000  8.94156000
   1.06668000 -4.54020000 12.39278000
   9.01057000 12.88077000  3.75679000
   3.71412000  3.69717000  3.61230000
   6.38060000  4.56183000 12.39624000
  -0.25743000 -3.95101000 12.34322000
  10.32223000 12.26197000  3.76666000
   5.02360000  4.32023000  3.63097000
   5.06499000  3.95370000 12.34908000
   0.57527000 12.53187000  2.77057000
   9.48052000 -4.21712000 13.33257000
   5.97039000  4.07555000  2.62184000
   4.09515000  4.20995000 13.33366000
   0.17895000 13.38991000  1.75538000
   9.87368000 -5.04554000 14.37618000
   5.57829000  3.22705000  1.59459000
   4.48120000  5.04161000 14.37627000
   0.48897000 -5.60037000 14.43758000
   9.57432000 13.97544000  1.73419000
   4.28218000  2.62626000  1.57296000
   5.78442000  5.62281000 14.43232000
   1.44757000 -5.36124000 13.46204000
   8.63042000 13.74623000  2.72253000
   3.33766000  2.84433000  2.56606000
   6.74746000  5.39858000 13.45856000
   0.87936000  9.84974000  6.82265000
   9.21509000 -1.58226000  9.23094000
   3.86487000  1.57650000  9.24238000
   6.28133000  6.67631000  6.74326000
   0.57199000 -0.39797000 10.05262000
   9.51790000  8.66601000  6.01812000
   4.20626000  7.85872000  5.95675000
   5.92806000  0.39999000 10.05967000
   3.10029000 -0.86033000  2.41442000
   7.04659000  9.02051000 13.64557000
   8.44301000  0.88142000  2.43326000
   1.54169000  7.74109000 13.39794000
   2.17807000 -0.18760000  1.71375000
   7.96540000  8.33009000 14.33099000
   7.51048000  0.21582000  1.73642000
   2.49071000  8.25156000 14.18196000
   1.05127000  0.00069000  2.42906000
   9.09973000  8.16114000 13.62373000
   6.37914000  0.04758000  2.44441000
   3.68169000  8.29119000 13.55028000
   2.76611000 -2.59813000  6.97769000
   7.35141000 10.84778000  9.12978000
   1.97838000  5.77134000  8.96492000
   8.11350000  2.61806000  6.99771000
   0.24333000 -1.36315000  7.05548000
   9.88424000  9.63309000  9.02130000
   5.58348000  1.39632000  7.06742000
   4.57296000  6.85241000  8.94743000
  -0.06512000 11.36197000  4.74209000
  10.13119000 -3.07969000 11.33995000
   5.33959000  5.19626000  4.62841000
   4.76717000  3.07525000 11.34927000
   1.96188000 -4.30862000 11.38664000
   8.12265000 12.62931000  4.76193000
   2.82505000  3.93177000  4.62201000
   7.28172000  4.33598000 11.39487000
   0.82352000 13.85937000  0.64272000
   9.20939000 -5.50609000 15.48610000
   6.23229000  2.77368000  0.47588000
   3.80360000  5.48578000 15.48650000
  10.66319000  1.98966000  0.13189000
  10.06911000  6.37654000 16.02880000
   5.23732000 14.58210000  0.12699000
   4.79243000 -6.33819000 15.86248000
   0.55268000 -6.36844000 15.56998000
   9.50034000 14.75514000  0.60981000
   4.21927000  1.84038000  0.45307000
   5.83007000  6.39752000 15.56189000
   0.92418000  5.36189000 14.14185000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   76603
 k-point  2 :   0.5000-0.0000 0.0000  plane waves:   76578

 maximum and minimum number of plane-waves per node :      7682     7652

 maximum number of plane-waves:     76603
 maximum index in each direction: 
   IXMAX=   19   IYMAX=   30   IZMAX=   33
   IXMIN=  -20   IYMIN=  -30   IZMIN=  -33

 NGX is ok and might be reduce to  80
 NGY is ok and might be reduce to 122
 NGZ is ok and might be reduce to 134

 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   170156. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      35664. kBytes
   fftplans  :       8686. kBytes
   grid      :      26087. kBytes
   one-center:        653. kBytes
   wavefun   :      69066. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 39   NGY = 61   NGZ = 67
  (NGX  =160   NGY  =252   NGZ  =280)
  gives a total of 159393 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     710.0000000 magnetization       1.7810000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          598 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.125
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 2x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0121: real time    0.0121


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


    POTLOK:  cpu time    0.3290: real time    0.3302
    SETDIJ:  cpu time    0.0334: real time    0.0357
    TRIAL :  cpu time   24.2766: real time   24.3181
    CORREC:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   24.6631: real time   24.7082

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.6369717E+04  (-0.3308067E+05)
 number of electron     710.0000000 magnetization       1.7810000
 augmentation part      710.0000000 magnetization       1.7810000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -52931.60418274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2495.98925857
  PAW double counting   =     28055.93347770   -29002.77344414
  entropy T*S    EENTRO =        -0.00308150
  eigenvalues    EBANDS =       208.56008216
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =      6369.71714944 eV

  energy without entropy =     6369.72023094  energy(sigma->0) =     6369.71869019


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




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


    TRIAL :  cpu time   27.2712: real time   27.2763
    CORREC:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   27.2726: real time   27.2778

 eigenvalue-minimisations  :  4300
 total energy-change (2. order) :-0.6623717E+04  (-0.5848628E+04)
 number of electron     710.0000000 magnetization       1.7810000
 augmentation part      710.0000000 magnetization       1.7810000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -52931.60418274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2495.98925857
  PAW double counting   =     28055.93347770   -29002.77344414
  entropy T*S    EENTRO =        -0.00293100
  eigenvalues    EBANDS =     -6415.15679438
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =      -253.99957660 eV

  energy without entropy =     -253.99664560  energy(sigma->0) =     -253.99811110


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




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


    TRIAL :  cpu time   28.5187: real time   28.5240
    CORREC:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   28.5199: real time   28.5252

 eigenvalue-minimisations  :  4550
 total energy-change (2. order) :-0.1174216E+04  (-0.1132751E+04)
 number of electron     710.0000000 magnetization       1.7810000
 augmentation part      710.0000000 magnetization       1.7810000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -52931.60418274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2495.98925857
  PAW double counting   =     28055.93347770   -29002.77344414
  entropy T*S    EENTRO =        -0.00511124
  eigenvalues    EBANDS =     -7589.37018206
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1428.21514452 eV

  energy without entropy =    -1428.21003328  energy(sigma->0) =    -1428.21258890


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




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


    TRIAL :  cpu time   35.2903: real time   35.2984
    CORREC:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   35.2921: real time   35.2995

 eigenvalue-minimisations  :  5940
 total energy-change (2. order) :-0.1085091E+03  (-0.1044191E+03)
 number of electron     710.0000000 magnetization       1.7810000
 augmentation part      710.0000000 magnetization       1.7810000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -52931.60418274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2495.98925857
  PAW double counting   =     28055.93347770   -29002.77344414
  entropy T*S    EENTRO =        -0.00479534
  eigenvalues    EBANDS =     -7697.87961095
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1536.72425750 eV

  energy without entropy =    -1536.71946217  energy(sigma->0) =    -1536.72185984


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




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


    TRIAL :  cpu time   36.4610: real time   36.4672
    CORREC:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.5023: real time    0.5033
    --------------------------------------------
      LOOP:  cpu time   36.9644: real time   36.9716

 eigenvalue-minimisations  :  6170
 total energy-change (2. order) :-0.3568315E+01  (-0.3517995E+01)
 number of electron     710.0000025 magnetization       3.0414059
 augmentation part       56.5858391 magnetization       2.3479426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -52931.60418274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2495.98925857
  PAW double counting   =     28055.93347770   -29002.77344414
  entropy T*S    EENTRO =        -0.00427090
  eigenvalues    EBANDS =     -7701.44845077
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1540.29257288 eV

  energy without entropy =    -1540.28830199  energy(sigma->0) =    -1540.29043744


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




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


    POTLOK:  cpu time    0.3223: real time    0.3222
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   12.7280: real time   12.7324
    CORREC:  cpu time    3.2704: real time    3.2722
    CHARGE:  cpu time    0.4950: real time    0.4951
    --------------------------------------------
      LOOP:  cpu time   16.8494: real time   16.8558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2174259E+04  (-0.1670094E+05)
 number of electron     710.0000025 magnetization      -0.0003239
 augmentation part       87.2612042 magnetization       0.0889671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -50794.31975891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.27630217
  PAW double counting   =     64168.15505092   -64588.13991797
  entropy T*S    EENTRO =        -0.00146770
  eigenvalues    EBANDS =     -8289.61585053
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =       633.96659417 eV

  energy without entropy =      633.96806187  energy(sigma->0) =      633.96732802


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




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


    POTLOK:  cpu time    0.3202: real time    0.3202
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time   12.6866: real time   12.6890
    CORREC:  cpu time    3.2661: real time    3.2668
    CHARGE:  cpu time    0.4973: real time    0.4973
    --------------------------------------------
      LOOP:  cpu time   16.8047: real time   16.8076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1448723E+04  (-0.2992444E+03)
 number of electron     710.0000024 magnetization      -0.0000000
 augmentation part       82.6450329 magnetization       0.0984120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -58308.55759312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2669.67027347
  PAW double counting   =     68897.19772944   -70515.71800001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1100.96229124
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =      -814.75630975 eV

  energy without entropy =     -814.75630975  energy(sigma->0) =     -814.75630975


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




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


    POTLOK:  cpu time    0.3195: real time    0.3197
    SETDIJ:  cpu time    0.0335: real time    0.0335
    TRIAL :  cpu time   12.6928: real time   12.6948
    CORREC:  cpu time    3.2686: real time    3.2690
    CHARGE:  cpu time    0.4991: real time    0.4993
    --------------------------------------------
      LOOP:  cpu time   16.8142: real time   16.8171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3437093E+03  (-0.9816303E+02)
 number of electron     710.0000024 magnetization      -0.0000000
 augmentation part       77.9891124 magnetization       0.0918199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -56613.64873254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2640.44847728
  PAW double counting   =     68598.75222952   -69940.69360138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3386.93904636
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.46563409 eV

  energy without entropy =    -1158.46563409  energy(sigma->0) =    -1158.46563409


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




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


    POTLOK:  cpu time    0.3210: real time    0.3210
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time   12.6744: real time   12.6767
    CORREC:  cpu time    3.2658: real time    3.2663
    CHARGE:  cpu time    0.4990: real time    0.4992
    --------------------------------------------
      LOOP:  cpu time   16.7938: real time   16.7968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1332429E+03  (-0.2428632E+02)
 number of electron     710.0000024 magnetization       1.9999997
 augmentation part       76.2883048 magnetization       1.0858581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -55369.14615658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2614.52735642
  PAW double counting   =     68119.50010261   -69240.00045865
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -4960.20439268
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1291.70850949 eV

  energy without entropy =    -1291.70850948  energy(sigma->0) =    -1291.70850948


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




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


    POTLOK:  cpu time    0.3200: real time    0.3200
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   12.6694: real time   12.6717
    CORREC:  cpu time    3.2500: real time    3.2506
    CHARGE:  cpu time    0.4993: real time    0.4993
    --------------------------------------------
      LOOP:  cpu time   16.7726: real time   16.7755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3524405E+02  (-0.2571771E+02)
 number of electron     710.0000024 magnetization      -0.0000000
 augmentation part       75.4068313 magnetization       0.0735576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -55065.98016291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2604.65247284
  PAW double counting   =     68042.94241631   -69084.51798886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5367.66433162
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1326.95255485 eV

  energy without entropy =    -1326.95255485  energy(sigma->0) =    -1326.95255485


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




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


    POTLOK:  cpu time    0.3181: real time    0.3186
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   12.6730: real time   12.6751
    CORREC:  cpu time    3.2674: real time    3.2681
    CHARGE:  cpu time    0.4998: real time    0.4998
    --------------------------------------------
      LOOP:  cpu time   16.7925: real time   16.7955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2282170E+02  (-0.1719597E+02)
 number of electron     710.0000024 magnetization       2.0000000
 augmentation part       75.1234553 magnetization       1.0734531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54777.85704025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2597.63593209
  PAW double counting   =     68201.72485019   -69202.56214040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5712.33089484
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1349.77425381 eV

  energy without entropy =    -1349.77425381  energy(sigma->0) =    -1349.77425381


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




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


    POTLOK:  cpu time    0.3180: real time    0.3182
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time   12.6990: real time   12.7012
    CORREC:  cpu time    3.2671: real time    3.2675
    CHARGE:  cpu time    0.4993: real time    0.4995
    --------------------------------------------
      LOOP:  cpu time   16.8171: real time   16.8201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2114505E+02  (-0.6080283E+01)
 number of electron     710.0000023 magnetization       2.0000000
 augmentation part       75.3907680 magnetization       1.0584258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54714.40904568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2593.33768533
  PAW double counting   =     68438.83917156   -69426.68829805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5805.61386096
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1370.91930840 eV

  energy without entropy =    -1370.91930840  energy(sigma->0) =    -1370.91930840


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




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


    POTLOK:  cpu time    0.3182: real time    0.3182
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   12.6858: real time   12.6879
    CORREC:  cpu time    3.2796: real time    3.2803
    CHARGE:  cpu time    0.5001: real time    0.5003
    --------------------------------------------
      LOOP:  cpu time   16.8179: real time   16.8209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5638504E+01  (-0.3826036E+01)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1586735 magnetization       1.0258308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54715.59748438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2593.20846007
  PAW double counting   =     68613.79081283   -69612.08572848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5799.48891219
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1376.55781275 eV

  energy without entropy =    -1376.55781275  energy(sigma->0) =    -1376.55781275


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




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


    POTLOK:  cpu time    0.3212: real time    0.3211
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time   12.6654: real time   12.6678
    CORREC:  cpu time    3.2635: real time    3.2641
    CHARGE:  cpu time    0.4983: real time    0.4983
    --------------------------------------------
      LOOP:  cpu time   16.7822: real time   16.7852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3832667E+01  (-0.1952980E+01)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.0867728 magnetization       1.0201377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54624.20214515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2591.16157578
  PAW double counting   =     68689.55667949   -69677.92807377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5902.59355534
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.39047959 eV

  energy without entropy =    -1380.39047959  energy(sigma->0) =    -1380.39047959


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




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


    POTLOK:  cpu time    0.3167: real time    0.3168
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   12.6774: real time   12.6795
    CORREC:  cpu time    3.2613: real time    3.2620
    CHARGE:  cpu time    0.4977: real time    0.4977
    --------------------------------------------
      LOOP:  cpu time   16.7869: real time   16.7898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1940717E+01  (-0.7426983E+00)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.2904496 magnetization       1.0246178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54601.00443210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.54637134
  PAW double counting   =     68726.47136440   -69710.94736692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5931.01217235
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1382.33119624 eV

  energy without entropy =    -1382.33119624  energy(sigma->0) =    -1382.33119624


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




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


    POTLOK:  cpu time    0.3211: real time    0.3211
    SETDIJ:  cpu time    0.0328: real time    0.0330
    TRIAL :  cpu time   12.7001: real time   12.7024
    CORREC:  cpu time    3.2753: real time    3.2757
    CHARGE:  cpu time    0.4980: real time    0.4982
    --------------------------------------------
      LOOP:  cpu time   16.8281: real time   16.8311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7375507E+00  (-0.5725866E+00)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.2438497 magnetization       1.0123718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54645.44158931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2591.73218054
  PAW double counting   =     68752.46217164   -69744.36693665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5881.06961259
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1383.06874698 eV

  energy without entropy =    -1383.06874698  energy(sigma->0) =    -1383.06874698


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




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


    POTLOK:  cpu time    0.3178: real time    0.3178
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   12.6959: real time   12.6983
    CORREC:  cpu time    3.2677: real time    3.2683
    CHARGE:  cpu time    0.4978: real time    0.4980
    --------------------------------------------
      LOOP:  cpu time   16.8130: real time   16.8161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5724189E+00  (-0.2678476E+00)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1043763 magnetization       0.9993141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54648.92024606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2591.63247029
  PAW double counting   =     68728.48672974   -69718.11352362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5880.34163560
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1383.64116586 eV

  energy without entropy =    -1383.64116586  energy(sigma->0) =    -1383.64116586


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




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


    POTLOK:  cpu time    0.3196: real time    0.3196
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time   12.6757: real time   12.6779
    CORREC:  cpu time    3.2515: real time    3.2522
    CHARGE:  cpu time    0.5000: real time    0.5000
    --------------------------------------------
      LOOP:  cpu time   16.7805: real time   16.7834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2680731E+00  (-0.1600052E+00)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1683503 magnetization       0.9989598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54631.18736747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.86935985
  PAW double counting   =     68675.88933922   -69659.92897889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5903.16663106
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1383.90923894 eV

  energy without entropy =    -1383.90923894  energy(sigma->0) =    -1383.90923894


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




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


    POTLOK:  cpu time    0.3184: real time    0.3185
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time   12.6986: real time   12.7007
    CORREC:  cpu time    3.2708: real time    3.2715
    CHARGE:  cpu time    0.5009: real time    0.5009
    --------------------------------------------
      LOOP:  cpu time   16.8225: real time   16.8254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1599854E+00  (-0.8891674E-01)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1959175 magnetization       1.0039950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54635.60554390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2591.03876891
  PAW double counting   =     68622.10142034   -69608.81226553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5896.40664357
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.06922436 eV

  energy without entropy =    -1384.06922436  energy(sigma->0) =    -1384.06922436


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




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


    POTLOK:  cpu time    0.3166: real time    0.3166
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time   12.6683: real time   12.6707
    CORREC:  cpu time    3.2553: real time    3.2558
    CHARGE:  cpu time    0.4943: real time    0.4945
    --------------------------------------------
      LOOP:  cpu time   16.7687: real time   16.7718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8892122E-01  (-0.3835658E-01)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1335470 magnetization       1.0083313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54629.11272139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2591.04681679
  PAW double counting   =     68570.08118709   -69558.03256195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5901.75590551
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.15814558 eV

  energy without entropy =    -1384.15814558  energy(sigma->0) =    -1384.15814558


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




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


    POTLOK:  cpu time    0.3161: real time    0.3160
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time   12.6634: real time   12.6656
    CORREC:  cpu time    3.2654: real time    3.2660
    CHARGE:  cpu time    0.4937: real time    0.4939
    --------------------------------------------
      LOOP:  cpu time   16.7723: real time   16.7752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3837200E-01  (-0.2983080E-01)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1442758 magnetization       1.0128542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54614.98781649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.64515052
  PAW double counting   =     68524.93403792   -69510.60042934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5917.80249959
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.19651758 eV

  energy without entropy =    -1384.19651758  energy(sigma->0) =    -1384.19651758


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




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


    POTLOK:  cpu time    0.3182: real time    0.3181
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   12.6915: real time   12.6936
    CORREC:  cpu time    3.2564: real time    3.2570
    CHARGE:  cpu time    0.4947: real time    0.4947
    --------------------------------------------
      LOOP:  cpu time   16.7946: real time   16.7987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2983198E-01  (-0.1345305E-01)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1726217 magnetization       1.0143926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54616.07483265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.61135334
  PAW double counting   =     68487.43557319   -69473.89006847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5915.92341437
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.22634955 eV

  energy without entropy =    -1384.22634955  energy(sigma->0) =    -1384.22634955


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




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


    POTLOK:  cpu time    0.3189: real time    0.3191
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   12.6780: real time   12.6804
    CORREC:  cpu time    3.2544: real time    3.2549
    CHARGE:  cpu time    0.4945: real time    0.4947
    --------------------------------------------
      LOOP:  cpu time   16.7797: real time   16.7830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1345167E-01  (-0.1012323E-01)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1441199 magnetization       1.0137579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54620.36275476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.73211548
  PAW double counting   =     68471.45937858   -69459.28467217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5910.39890776
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.23980123 eV

  energy without entropy =    -1384.23980123  energy(sigma->0) =    -1384.23980123


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.3176: real time    0.3176
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   12.6835: real time   12.6864
    CORREC:  cpu time    3.2609: real time    3.2617
    CHARGE:  cpu time    0.4978: real time    0.4981
    --------------------------------------------
      LOOP:  cpu time   16.7937: real time   16.7976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012189E-01  (-0.6349743E-02)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1376885 magnetization       1.0127570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54617.24475533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.60880926
  PAW double counting   =     68455.39697103   -69442.22816801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5914.39781946
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.24992312 eV

  energy without entropy =    -1384.24992312  energy(sigma->0) =    -1384.24992312


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




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


    POTLOK:  cpu time    0.3169: real time    0.3168
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   12.6826: real time   12.6859
    CORREC:  cpu time    3.2546: real time    3.2555
    CHARGE:  cpu time    0.4977: real time    0.4977
    --------------------------------------------
      LOOP:  cpu time   16.7857: real time   16.7898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6349962E-02  (-0.4202860E-02)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1599720 magnetization       1.0126201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54618.95408339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.60325311
  PAW double counting   =     68447.28674147   -69433.89792804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5912.90929563
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.25627308 eV

  energy without entropy =    -1384.25627308  energy(sigma->0) =    -1384.25627308


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




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


    POTLOK:  cpu time    0.3173: real time    0.3176
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time   12.7052: real time   12.7091
    CORREC:  cpu time    3.2685: real time    3.2693
    CHARGE:  cpu time    0.4980: real time    0.4980
    --------------------------------------------
      LOOP:  cpu time   16.8231: real time   16.8279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4203746E-02  (-0.3271470E-02)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1520634 magnetization       1.0130442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54624.12931605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.74565737
  PAW double counting   =     68445.04630331   -69432.48880027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5907.04936058
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26047683 eV

  energy without entropy =    -1384.26047683  energy(sigma->0) =    -1384.26047683


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




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


    POTLOK:  cpu time    0.3178: real time    0.3181
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   12.6810: real time   12.6846
    CORREC:  cpu time    3.2456: real time    3.2464
    CHARGE:  cpu time    0.4963: real time    0.4967
    --------------------------------------------
      LOOP:  cpu time   16.7752: real time   16.7800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3271125E-02  (-0.1619924E-02)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1434519 magnetization       1.0136607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54623.39704444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.73652336
  PAW double counting   =     68441.36607041   -69428.38190811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5908.20242857
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26374795 eV

  energy without entropy =    -1384.26374795  energy(sigma->0) =    -1384.26374795


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




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


    POTLOK:  cpu time    0.3186: real time    0.3186
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time   12.6926: real time   12.6964
    CORREC:  cpu time    3.2543: real time    3.2553
    CHARGE:  cpu time    0.4974: real time    0.4977
    --------------------------------------------
      LOOP:  cpu time   16.7967: real time   16.8017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1619672E-02  (-0.1380805E-02)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1549524 magnetization       1.0146584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54622.03706036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.70428531
  PAW double counting   =     68439.96840299   -69426.58692745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5909.92910752
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26536763 eV

  energy without entropy =    -1384.26536763  energy(sigma->0) =    -1384.26536763


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




----------------------------------------- Iteration    1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.3172: real time    0.3173
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   12.6861: real time   12.6902
    CORREC:  cpu time    3.2624: real time    3.2633
    CHARGE:  cpu time    0.4976: real time    0.4976
    --------------------------------------------
      LOOP:  cpu time   16.7973: real time   16.8024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1380889E-02  (-0.6354621E-03)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1550486 magnetization       1.0151027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54623.06574704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.76632310
  PAW double counting   =     68441.97234318   -69429.03774505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5908.51696210
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26674851 eV

  energy without entropy =    -1384.26674851  energy(sigma->0) =    -1384.26674851


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




----------------------------------------- Iteration    1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.3194: real time    0.3196
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   12.6758: real time   12.6790
    CORREC:  cpu time    3.2499: real time    3.2505
    CHARGE:  cpu time    0.4973: real time    0.4976
    --------------------------------------------
      LOOP:  cpu time   16.7763: real time   16.7807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6353973E-03  (-0.4024223E-03)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1490701 magnetization       1.0148621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54622.59658987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.77049417
  PAW double counting   =     68443.54670986   -69430.60979464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5908.99324284
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26738391 eV

  energy without entropy =    -1384.26738391  energy(sigma->0) =    -1384.26738391


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.3169: real time    0.3169
    SETDIJ:  cpu time    0.0335: real time    0.0335
    TRIAL :  cpu time   12.6650: real time   12.6688
    CORREC:  cpu time    3.2618: real time    3.2627
    CHARGE:  cpu time    0.4993: real time    0.4996
    --------------------------------------------
      LOOP:  cpu time   16.7771: real time   16.7822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4024323E-03  (-0.2455753E-03)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1520286 magnetization       1.0142989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54622.09843173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.74280247
  PAW double counting   =     68445.61219297   -69432.43005254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5909.70933692
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26778634 eV

  energy without entropy =    -1384.26778634  energy(sigma->0) =    -1384.26778634


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




----------------------------------------- Iteration    1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.3161: real time    0.3161
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time   12.6722: real time   12.6762
    CORREC:  cpu time    3.2475: real time    3.2485
    CHARGE:  cpu time    0.5017: real time    0.5018
    --------------------------------------------
      LOOP:  cpu time   16.7710: real time   16.7762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2456768E-03  (-0.1125004E-03)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1533670 magnetization       1.0139982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54623.07048690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.75656846
  PAW double counting   =     68448.44957681   -69435.39097968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5908.62775011
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26803202 eV

  energy without entropy =    -1384.26803202  energy(sigma->0) =    -1384.26803202


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.3187: real time    0.3190
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time   12.6963: real time   12.7000
    CORREC:  cpu time    3.2611: real time    3.2619
    CHARGE:  cpu time    0.4971: real time    0.4971
    --------------------------------------------
      LOOP:  cpu time   16.8071: real time   16.8118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1125455E-03  (-0.9137927E-04)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1507760 magnetization       1.0139135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54623.27124107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.76219197
  PAW double counting   =     68450.31329587   -69437.31088644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5908.37654430
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26814457 eV

  energy without entropy =    -1384.26814457  energy(sigma->0) =    -1384.26814457


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.3165: real time    0.3166
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time   12.6835: real time   12.6866
    CORREC:  cpu time    3.2630: real time    3.2638
    CHARGE:  cpu time    0.4917: real time    0.4920
    --------------------------------------------
      LOOP:  cpu time   16.7883: real time   16.7927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9136119E-04  (-0.4026871E-04)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1514187 magnetization       1.0139713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54622.73004380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.74828145
  PAW double counting   =     68451.89333759   -69438.78413746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5909.01071310
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26823593 eV

  energy without entropy =    -1384.26823593  energy(sigma->0) =    -1384.26823593


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.3160: real time    0.3160
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time   12.6785: real time   12.6827
    CORREC:  cpu time    3.2559: real time    3.2568
    CHARGE:  cpu time    0.4970: real time    0.4972
    --------------------------------------------
      LOOP:  cpu time   16.7810: real time   16.7866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4032321E-04  (-0.3095133E-04)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1528086 magnetization       1.0141129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54622.73543665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.75040278
  PAW double counting   =     68452.89186890   -69439.80833013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5908.98182055
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26827625 eV

  energy without entropy =    -1384.26827625  energy(sigma->0) =    -1384.26827625


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




----------------------------------------- Iteration    1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.3183: real time    0.3187
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time   12.6774: real time   12.6844
    CORREC:  cpu time    3.2589: real time    3.2602
    CHARGE:  cpu time    0.4989: real time    0.4990
    --------------------------------------------
      LOOP:  cpu time   16.7876: real time   16.7960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3091188E-04  (-0.1856316E-04)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1519084 magnetization       1.0142242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54622.77711435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.75624801
  PAW double counting   =     68453.81099638   -69440.78320614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5908.89027046
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26830716 eV

  energy without entropy =    -1384.26830716  energy(sigma->0) =    -1384.26830716


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




----------------------------------------- Iteration    1(  37)  ---------------------------------------


    POTLOK:  cpu time    0.3172: real time    0.3174
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time   12.6815: real time   12.6860
    CORREC:  cpu time    3.2468: real time    3.2486
    CHARGE:  cpu time    0.4954: real time    0.4957
    --------------------------------------------
      LOOP:  cpu time   16.7744: real time   16.7812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1854616E-04  (-0.9830978E-05)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1516403 magnetization       1.0142191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54622.58126253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.75113568
  PAW double counting   =     68454.22228284   -69441.15510196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5909.12041913
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26832571 eV

  energy without entropy =    -1384.26832571  energy(sigma->0) =    -1384.26832571


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




----------------------------------------- Iteration    1(  38)  ---------------------------------------


    POTLOK:  cpu time    0.3180: real time    0.3181
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time   12.6708: real time   12.6762
    CORREC:  cpu time    3.2511: real time    3.2519
    CHARGE:  cpu time    0.4974: real time    0.4976
    --------------------------------------------
      LOOP:  cpu time   16.7712: real time   16.7778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9826203E-05  (-0.8349866E-05)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1522554 magnetization       1.0141462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54622.58948283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.74888145
  PAW double counting   =     68454.46642025   -69441.38592450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5909.12326930
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26833554 eV

  energy without entropy =    -1384.26833554  energy(sigma->0) =    -1384.26833554


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




----------------------------------------- Iteration    1(  39)  ---------------------------------------


    POTLOK:  cpu time    0.3202: real time    0.3202
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   12.6724: real time   12.6772
    CORREC:  cpu time    3.2570: real time    3.2584
    CHARGE:  cpu time    0.4968: real time    0.4968
    --------------------------------------------
      LOOP:  cpu time   16.7804: real time   16.7865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8359988E-05  (-0.3686937E-05)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1521373 magnetization       1.0141250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54622.68948351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.75058244
  PAW double counting   =     68454.73282069   -69441.67569842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5909.00160450
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26834390 eV

  energy without entropy =    -1384.26834390  energy(sigma->0) =    -1384.26834390


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




----------------------------------------- Iteration    1(  40)  ---------------------------------------


    POTLOK:  cpu time    0.3171: real time    0.3173
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   12.6797: real time   12.6836
    CORREC:  cpu time    3.2360: real time    3.2371
    CHARGE:  cpu time    0.4999: real time    0.5001
    --------------------------------------------
      LOOP:  cpu time   16.7666: real time   16.7719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3646761E-05  (-0.2775932E-05)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1519545 magnetization       1.0141287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54622.63168134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.74926260
  PAW double counting   =     68454.79450777   -69441.73151831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5909.06395765
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26834754 eV

  energy without entropy =    -1384.26834754  energy(sigma->0) =    -1384.26834754


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




----------------------------------------- Iteration    1(  41)  ---------------------------------------


    POTLOK:  cpu time    0.3170: real time    0.3172
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.6815: real time   12.6847
    CORREC:  cpu time    3.2507: real time    3.2516
    CHARGE:  cpu time    0.4979: real time    0.4981
    --------------------------------------------
      LOOP:  cpu time   16.7811: real time   16.7856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2789733E-05  (-0.1118656E-05)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1522075 magnetization       1.0141214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54622.57324845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.74761132
  PAW double counting   =     68454.81876192   -69441.74728835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5909.12922617
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26835033 eV

  energy without entropy =    -1384.26835033  energy(sigma->0) =    -1384.26835033


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




----------------------------------------- Iteration    1(  42)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3174
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   12.6577: real time   12.6613
    CORREC:  cpu time    3.2498: real time    3.2507
    CHARGE:  cpu time    0.4972: real time    0.4974
    --------------------------------------------
      LOOP:  cpu time   16.7562: real time   16.7608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1116605E-05  (-0.1157322E-05)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1521652 magnetization       1.0141374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54622.61595828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.74879312
  PAW double counting   =     68454.83790218   -69441.77688803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5909.07723984
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26835145 eV

  energy without entropy =    -1384.26835145  energy(sigma->0) =    -1384.26835145


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




----------------------------------------- Iteration    1(  43)  ---------------------------------------


    POTLOK:  cpu time    0.3170: real time    0.3170
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   12.6649: real time   12.6699
    CORREC:  cpu time    3.2439: real time    3.2449
    CHARGE:  cpu time    0.4982: real time    0.4982
    --------------------------------------------
      LOOP:  cpu time   16.7579: real time   16.7639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1251778E-05  (-0.4244562E-06)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1521230 magnetization       1.0141628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54622.62135850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.74867211
  PAW double counting   =     68454.82041409   -69441.75675234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5909.07436746
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26835270 eV

  energy without entropy =    -1384.26835270  energy(sigma->0) =    -1384.26835270


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




----------------------------------------- Iteration    1(  44)  ---------------------------------------


    POTLOK:  cpu time    0.3201: real time    0.3202
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   12.6946: real time   12.6982
    CORREC:  cpu time    3.2542: real time    3.2550
    CHARGE:  cpu time    0.4999: real time    0.5002
    --------------------------------------------
      LOOP:  cpu time   16.8027: real time   16.8076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4400354E-06  (-0.4618194E-06)
 number of electron     710.0000023 magnetization       1.9999999
 augmentation part       75.1522807 magnetization       1.0141582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       844.04501701
  Ewald energy   TEWEN  =     20809.68404108
  -Hartree energ DENC   =    -54622.60665129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2590.74871778
  PAW double counting   =     68454.80937818   -69441.74256162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5909.09227557
  atomic energy  EATOM  =     35889.88598130
  ---------------------------------------------------
  free energy    TOTEN  =     -1384.26835314 eV

  energy without entropy =    -1384.26835314  energy(sigma->0) =    -1384.26835314


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


  average scaling for gradient   0.7404


 average (electrostatic) potential at core
  the test charge radii are     0.9430  0.5201  0.6991  0.7089  0.7215
  (the norm of the test charge is              1.0000)
       1 -70.5449       2 -70.6498       3 -70.4260       4 -70.5269       5 -70.4278
       6 -71.7832       7 -70.7688       8 -71.5884       9 -38.3653      10 -38.4208
      11 -38.3685      12 -38.3842      13 -38.4732      14 -38.5280      15 -38.4739
      16 -38.4142      17 -37.8240      18 -37.8746      19 -37.8342      20 -37.7755
      21 -37.6895      22 -37.7375      23 -37.6946      24 -37.5959      25 -37.6974
      26 -37.7420      27 -37.6892      28 -37.6457      29 -37.3697      30 -37.3693
      31 -37.3706      32 -37.3226      33 -37.4785      34 -37.4786      35 -37.4671
      36 -37.4271      37 -37.3707      38 -37.3734      39 -37.3626      40 -37.3287
      41 -38.5472      42 -38.5098      43 -38.5349      44 -38.2414      45 -38.4546
      46 -38.5057      47 -38.4637      48 -38.4200      49 -37.4018      50 -37.3732
      51 -37.3544      52 -37.4163      53 -37.5158      54 -37.4954      55 -37.4629
      56 -37.5018      57 -37.4559      58 -37.4245      59 -37.3903      60 -37.4577
      61 -37.8049      62 -37.8625      63 -37.8756      64 -37.8103      65 -37.9037
      66 -37.9550      67 -37.9628      68 -37.9004      69 -37.7868      70 -37.8344
      71 -37.7922      72 -37.8549      73 -55.9908      74 -56.0608      75 -56.0072
      76 -55.9754      77 -55.9851      78 -56.0881      79 -55.9926      80 -56.0033
      81 -55.1157      82 -55.1507      83 -55.1134      84 -55.1339      85 -55.8990
      86 -55.9383      87 -55.8887      88 -55.9090      89 -55.9176      90 -55.9558
      91 -55.9113      92 -55.8901      93 -55.1728      94 -55.2171      95 -55.1708
      96 -55.1269      97 -56.0252      98 -56.0651      99 -56.0158     100 -56.0082
     101 -56.0153     102 -56.0576     103 -55.9967     104 -56.0296     105 -55.2552
     106 -55.2924     107 -55.2885     108 -55.2241     109 -56.0409     110 -56.0723
     111 -56.0647     112 -55.9791     113 -56.0348     114 -56.0602     115 -56.0486
     116 -55.9793     117 -55.2690     118 -55.2904     119 -55.2680     120 -55.2246
     121 -54.4006     122 -54.4475     123 -54.4037     124 -54.3430     125 -54.0371
     126 -54.0330     127 -54.0391     128 -53.9940     129 -55.9291     130 -55.9691
     131 -55.9536     132 -55.8718     133 -55.9552     134 -55.9916     135 -55.9782
     136 -55.8731     137 -55.2529     138 -55.2170     139 -55.2455     140 -55.0879
     141 -56.1540     142 -56.1056     143 -56.1357     144 -56.0104     145 -55.9875
     146 -56.0597     147 -56.0275     148 -55.9621     149 -55.1710     150 -55.2247
     151 -55.1924     152 -55.1157     153 -54.0629     154 -54.0306     155 -54.0043
     156 -54.0624     157 -54.4945     158 -54.5433     159 -54.5556     160 -54.4930
     161 -70.8474     162 -70.9774     163 -70.8846     164 -70.8759     165 -71.6184
     166 -71.7106     167 -71.6350     168 -71.7200     169 -70.7204     170 -70.8367
     171 -70.7624     172 -70.8003     173 -69.5813     174 -69.6183     175 -69.5764
     176 -69.5663     177 -69.5553     178 -69.5987     179 -69.5445     180 -69.5744
     181 -69.6189     182 -69.5865     183 -69.6084     184 -69.5204     185 -69.6028
     186 -69.6308     187 -69.6138     188 -69.5345     189 -71.0634     190 -71.0413
     191 -71.0773     192 -70.9370     193 -71.7448     194 -71.7990     195 -71.7415
     196 -71.7846     197 -70.7407     198 -70.8977     199 -70.8138     200 -70.8036
     201 -75.1451
 
 
 
 E-fermi :  -0.5685     XC(G=0):  -6.4856     alpha+bet : -5.4181


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8831      1.00000
      2     -23.7271      1.00000
      3     -23.6744      1.00000
      4     -23.6343      1.00000
      5     -23.6062      1.00000
      6     -23.5926      1.00000
      7     -23.5306      1.00000
      8     -23.4984      1.00000
      9     -20.6880      1.00000
     10     -20.6595      1.00000
     11     -20.6363      1.00000
     12     -20.6020      1.00000
     13     -20.5118      1.00000
     14     -20.4799      1.00000
     15     -20.4579      1.00000
     16     -20.4323      1.00000
     17     -18.9270      1.00000
     18     -18.8968      1.00000
     19     -18.8730      1.00000
     20     -18.8377      1.00000
     21     -18.7672      1.00000
     22     -18.7229      1.00000
     23     -18.7069      1.00000
     24     -18.6934      1.00000
     25     -18.6680      1.00000
     26     -18.6045      1.00000
     27     -18.5550      1.00000
     28     -18.5088      1.00000
     29     -18.4790      1.00000
     30     -18.4553      1.00000
     31     -18.4512      1.00000
     32     -18.3734      1.00000
     33     -18.0376      1.00000
     34     -17.8791      1.00000
     35     -17.8576      1.00000
     36     -17.8183      1.00000
     37     -17.7854      1.00000
     38     -17.6370      1.00000
     39     -17.6014      1.00000
     40     -17.5584      1.00000
     41     -17.5276      1.00000
     42     -16.8723      1.00000
     43     -16.8434      1.00000
     44     -16.8084      1.00000
     45     -16.7761      1.00000
     46     -16.1246      1.00000
     47     -16.0943      1.00000
     48     -16.0785      1.00000
     49     -16.0392      1.00000
     50     -15.5281      1.00000
     51     -15.5022      1.00000
     52     -15.4614      1.00000
     53     -15.4338      1.00000
     54     -14.9936      1.00000
     55     -14.9561      1.00000
     56     -14.9412      1.00000
     57     -14.9249      1.00000
     58     -14.8914      1.00000
     59     -14.8789      1.00000
     60     -14.8622      1.00000
     61     -14.8215      1.00000
     62     -14.7157      1.00000
     63     -14.6429      1.00000
     64     -14.6314      1.00000
     65     -14.5921      1.00000
     66     -13.6118      1.00000
     67     -13.5495      1.00000
     68     -13.5409      1.00000
     69     -13.4760      1.00000
     70     -13.2047      1.00000
     71     -13.1861      1.00000
     72     -13.1500      1.00000
     73     -13.1208      1.00000
     74     -13.0364      1.00000
     75     -13.0270      1.00000
     76     -12.9837      1.00000
     77     -12.9380      1.00000
     78     -12.8508      1.00000
     79     -12.7981      1.00000
     80     -12.7799      1.00000
     81     -12.6898      1.00000
     82     -12.4563      1.00000
     83     -12.4063      1.00000
     84     -12.3772      1.00000
     85     -12.3442      1.00000
     86     -12.2047      1.00000
     87     -12.1590      1.00000
     88     -12.1407      1.00000
     89     -12.1032      1.00000
     90     -11.7972      1.00000
     91     -11.7566      1.00000
     92     -11.7337      1.00000
     93     -11.7011      1.00000
     94     -11.3326      1.00000
     95     -11.2776      1.00000
     96     -11.2596      1.00000
     97     -11.2355      1.00000
     98     -11.2071      1.00000
     99     -11.1302      1.00000
    100     -11.1161      1.00000
    101     -11.0662      1.00000
    102     -11.0052      1.00000
    103     -10.9993      1.00000
    104     -10.9934      1.00000
    105     -10.9897      1.00000
    106     -10.9345      1.00000
    107     -10.8849      1.00000
    108     -10.8400      1.00000
    109     -10.7869      1.00000
    110     -10.5944      1.00000
    111     -10.5465      1.00000
    112     -10.5019      1.00000
    113     -10.4742      1.00000
    114     -10.1196      1.00000
    115      -9.9728      1.00000
    116      -9.9400      1.00000
    117      -9.8831      1.00000
    118      -9.5132      1.00000
    119      -9.4695      1.00000
    120      -9.4456      1.00000
    121      -9.4439      1.00000
    122      -9.3884      1.00000
    123      -9.3000      1.00000
    124      -9.2738      1.00000
    125      -9.2271      1.00000
    126      -9.1835      1.00000
    127      -9.1544      1.00000
    128      -9.1362      1.00000
    129      -9.1132      1.00000
    130      -9.1075      1.00000
    131      -9.0919      1.00000
    132      -9.0815      1.00000
    133      -9.0567      1.00000
    134      -8.5844      1.00000
    135      -8.4361      1.00000
    136      -8.4214      1.00000
    137      -8.3473      1.00000
    138      -8.3390      1.00000
    139      -8.3067      1.00000
    140      -8.2638      1.00000
    141      -8.1585      1.00000
    142      -7.8594      1.00000
    143      -7.8352      1.00000
    144      -7.8237      1.00000
    145      -7.8112      1.00000
    146      -7.8003      1.00000
    147      -7.7613      1.00000
    148      -7.7538      1.00000
    149      -7.6781      1.00000
    150      -7.5428      1.00000
    151      -7.5329      1.00000
    152      -7.4868      1.00000
    153      -7.4685      1.00000
    154      -7.4321      1.00000
    155      -7.3909      1.00000
    156      -7.3695      1.00000
    157      -7.3523      1.00000
    158      -7.3333      1.00000
    159      -7.2686      1.00000
    160      -7.2161      1.00000
    161      -7.2054      1.00000
    162      -7.1993      1.00000
    163      -7.1567      1.00000
    164      -7.1311      1.00000
    165      -7.1062      1.00000
    166      -7.0857      1.00000
    167      -7.0586      1.00000
    168      -7.0576      1.00000
    169      -6.9901      1.00000
    170      -6.9842      1.00000
    171      -6.9773      1.00000
    172      -6.9412      1.00000
    173      -6.9265      1.00000
    174      -6.8947      1.00000
    175      -6.8575      1.00000
    176      -6.8436      1.00000
    177      -6.8109      1.00000
    178      -6.7744      1.00000
    179      -6.7392      1.00000
    180      -6.7171      1.00000
    181      -6.6974      1.00000
    182      -6.6599      1.00000
    183      -6.5988      1.00000
    184      -6.5630      1.00000
    185      -6.5361      1.00000
    186      -6.4317      1.00000
    187      -6.3933      1.00000
    188      -6.3572      1.00000
    189      -6.3137      1.00000
    190      -6.2575      1.00000
    191      -6.2237      1.00000
    192      -6.2193      1.00000
    193      -6.1791      1.00000
    194      -6.1471      1.00000
    195      -6.0901      1.00000
    196      -6.0657      1.00000
    197      -6.0525      1.00000
    198      -6.0304      1.00000
    199      -6.0158      1.00000
    200      -5.9761      1.00000
    201      -5.9585      1.00000
    202      -5.9349      1.00000
    203      -5.8801      1.00000
    204      -5.8672      1.00000
    205      -5.8014      1.00000
    206      -5.7632      1.00000
    207      -5.7425      1.00000
    208      -5.6708      1.00000
    209      -5.6584      1.00000
    210      -5.6188      1.00000
    211      -5.4979      1.00000
    212      -5.4895      1.00000
    213      -5.4385      1.00000
    214      -5.4246      1.00000
    215      -5.4104      1.00000
    216      -5.3930      1.00000
    217      -5.3758      1.00000
    218      -5.3598      1.00000
    219      -5.3379      1.00000
    220      -5.3334      1.00000
    221      -5.3127      1.00000
    222      -5.2272      1.00000
    223      -5.2009      1.00000
    224      -5.1120      1.00000
    225      -5.0636      1.00000
    226      -5.0479      1.00000
    227      -4.9939      1.00000
    228      -4.9828      1.00000
    229      -4.9743      1.00000
    230      -4.9535      1.00000
    231      -4.9339      1.00000
    232      -4.9195      1.00000
    233      -4.8941      1.00000
    234      -4.8348      1.00000
    235      -4.8144      1.00000
    236      -4.7907      1.00000
    237      -4.7467      1.00000
    238      -4.7335      1.00000
    239      -4.7164      1.00000
    240      -4.7018      1.00000
    241      -4.6935      1.00000
    242      -4.6563      1.00000
    243      -4.6392      1.00000
    244      -4.6173      1.00000
    245      -4.6103      1.00000
    246      -4.5829      1.00000
    247      -4.5684      1.00000
    248      -4.5489      1.00000
    249      -4.5433      1.00000
    250      -4.5363      1.00000
    251      -4.5075      1.00000
    252      -4.4910      1.00000
    253      -4.4707      1.00000
    254      -4.4658      1.00000
    255      -4.4562      1.00000
    256      -4.4311      1.00000
    257      -4.4216      1.00000
    258      -4.3944      1.00000
    259      -4.3564      1.00000
    260      -4.3458      1.00000
    261      -4.3310      1.00000
    262      -4.3254      1.00000
    263      -4.3016      1.00000
    264      -4.2973      1.00000
    265      -4.2909      1.00000
    266      -4.2780      1.00000
    267      -4.2110      1.00000
    268      -4.1983      1.00000
    269      -4.1837      1.00000
    270      -4.1739      1.00000
    271      -4.1366      1.00000
    272      -4.0795      1.00000
    273      -4.0692      1.00000
    274      -4.0592      1.00000
    275      -4.0355      1.00000
    276      -4.0094      1.00000
    277      -3.9961      1.00000
    278      -3.9749      1.00000
    279      -3.9514      1.00000
    280      -3.8330      1.00000
    281      -3.7938      1.00000
    282      -3.7341      1.00000
    283      -3.7258      1.00000
    284      -3.4112      1.00000
    285      -3.1745      1.00000
    286      -3.1664      1.00000
    287      -3.1486      1.00000
    288      -3.1234      1.00000
    289      -3.0815      1.00000
    290      -3.0516      1.00000
    291      -2.9131      1.00000
    292      -2.9058      1.00000
    293      -2.8882      1.00000
    294      -2.8781      1.00000
    295      -2.8388      1.00000
    296      -2.7950      1.00000
    297      -2.7675      1.00000
    298      -2.7063      1.00000
    299      -2.6668      1.00000
    300      -2.6041      1.00000
    301      -2.5754      1.00000
    302      -2.5104      1.00000
    303      -2.4973      1.00000
    304      -2.4534      1.00000
    305      -2.4028      1.00000
    306      -2.3780      1.00000
    307      -2.2987      1.00000
    308      -2.2735      1.00000
    309      -2.2365      1.00000
    310      -2.1374      1.00000
    311      -2.0927      1.00000
    312      -2.0879      1.00000
    313      -2.0669      1.00000
    314      -2.0426      1.00000
    315      -2.0250      1.00000
    316      -1.9793      1.00000
    317      -1.9408      1.00000
    318      -1.9324      1.00000
    319      -1.9040      1.00000
    320      -1.8524      1.00000
    321      -1.8221      1.00000
    322      -1.7877      1.00000
    323      -1.7685      1.00000
    324      -1.7585      1.00000
    325      -1.7461      1.00000
    326      -1.7053      1.00000
    327      -1.6948      1.00000
    328      -1.6752      1.00000
    329      -1.6568      1.00000
    330      -1.6462      1.00000
    331      -1.6126      1.00000
    332      -1.6048      1.00000
    333      -1.5996      1.00000
    334      -1.5803      1.00000
    335      -1.5693      1.00000
    336      -1.5294      1.00000
    337      -1.5218      1.00000
    338      -1.5039      1.00000
    339      -1.4827      1.00000
    340      -1.4681      1.00000
    341      -1.4378      1.00000
    342      -1.4031      1.00000
    343      -1.3912      1.00000
    344      -1.3731      1.00000
    345      -1.3193      1.00000
    346      -1.1893      1.00000
    347      -1.1421      1.00000
    348      -1.0935      1.00000
    349      -1.0096      1.00000
    350      -0.9457      1.00000
    351      -0.8748      1.00000
    352      -0.8067      1.00000
    353      -0.7867      1.00000
    354      -0.7335      1.00000
    355      -0.6755      1.00000
    356      -0.6400      1.00000
    357       0.5820      0.00000
    358       0.6417      0.00000
    359       0.7014      0.00000
    360       0.7144      0.00000
    361       0.7259      0.00000
    362       0.8310      0.00000
    363       0.8468      0.00000
    364       0.8710      0.00000
    365       2.0512      0.00000
    366       2.0796      0.00000
    367       2.1032      0.00000
    368       2.1382      0.00000
    369       2.1609      0.00000
    370       2.1951      0.00000
    371       2.2090      0.00000
    372       2.2224      0.00000
    373       2.5685      0.00000
    374       2.5953      0.00000
    375       2.6324      0.00000
    376       2.6600      0.00000
    377       2.6731      0.00000
    378       2.6821      0.00000
    379       2.6884      0.00000
    380       2.7284      0.00000
    381       2.9398      0.00000
    382       2.9987      0.00000
    383       3.0402      0.00000
    384       3.1026      0.00000
    385       3.1208      0.00000
    386       3.1800      0.00000
    387       3.2083      0.00000
    388       3.2871      0.00000
    389       3.2948      0.00000
    390       3.5088      0.00000
    391       3.6551      0.00000
    392       3.7034      0.00000
    393       3.8154      0.00000
    394       3.8828      0.00000
    395       4.0342      0.00000
    396       4.1256      0.00000
    397       4.1528      0.00000
    398       4.2274      0.00000
    399       4.3052      0.00000
    400       4.3565      0.00000
    401       4.3617      0.00000
    402       4.3975      0.00000
    403       4.4254      0.00000
    404       4.4820      0.00000
    405       4.5698      0.00000
    406       4.5795      0.00000
    407       4.6681      0.00000
    408       4.7326      0.00000
    409       4.7718      0.00000
    410       4.8457      0.00000
    411       4.8643      0.00000
    412       4.8961      0.00000
    413       4.9098      0.00000
    414       4.9234      0.00000
    415       4.9375      0.00000
    416       4.9613      0.00000
    417       4.9765      0.00000
    418       5.1077      0.00000
    419       5.1115      0.00000
    420       5.1602      0.00000
    421       5.1727      0.00000
    422       5.1816      0.00000
    423       5.2340      0.00000
    424       5.2652      0.00000
    425       5.2823      0.00000
    426       5.3322      0.00000
    427       5.4366      0.00000
    428       5.4496      0.00000
    429       5.4851      0.00000
    430       5.5300      0.00000
    431       5.5890      0.00000
    432       5.6342      0.00000
    433       5.6608      0.00000
    434       5.7278      0.00000
    435       5.7845      0.00000
    436       5.8612      0.00000
    437       5.8730      0.00000
    438       5.8875      0.00000
    439       5.9921      0.00000
    440       6.0650      0.00000
    441       6.0896      0.00000
    442       6.1079      0.00000
    443       6.1498      0.00000
    444       6.2012      0.00000
    445       6.2162      0.00000
    446       6.2760      0.00000
    447       6.3074      0.00000
    448       6.3537      0.00000
    449       6.3889      0.00000
    450       6.4729      0.00000
    451       6.5435      0.00000
    452       6.6204      0.00000
    453       6.6517      0.00000
    454       6.6942      0.00000
    455       6.7466      0.00000
    456       6.7946      0.00000
    457       6.8942      0.00000
    458       6.9605      0.00000
    459       7.0278      0.00000
    460       7.0637      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8827      1.00000
      2     -23.7247      1.00000
      3     -23.6765      1.00000
      4     -23.6370      1.00000
      5     -23.6049      1.00000
      6     -23.5919      1.00000
      7     -23.5304      1.00000
      8     -23.4987      1.00000
      9     -20.6880      1.00000
     10     -20.6595      1.00000
     11     -20.6363      1.00000
     12     -20.6021      1.00000
     13     -20.5118      1.00000
     14     -20.4799      1.00000
     15     -20.4579      1.00000
     16     -20.4323      1.00000
     17     -18.9267      1.00000
     18     -18.8967      1.00000
     19     -18.8728      1.00000
     20     -18.8374      1.00000
     21     -18.7661      1.00000
     22     -18.7202      1.00000
     23     -18.7033      1.00000
     24     -18.6929      1.00000
     25     -18.6684      1.00000
     26     -18.5851      1.00000
     27     -18.5383      1.00000
     28     -18.5160      1.00000
     29     -18.4995      1.00000
     30     -18.4740      1.00000
     31     -18.4353      1.00000
     32     -18.3925      1.00000
     33     -18.0351      1.00000
     34     -17.8774      1.00000
     35     -17.8592      1.00000
     36     -17.8164      1.00000
     37     -17.7869      1.00000
     38     -17.6370      1.00000
     39     -17.6027      1.00000
     40     -17.5517      1.00000
     41     -17.5335      1.00000
     42     -16.8693      1.00000
     43     -16.8451      1.00000
     44     -16.8056      1.00000
     45     -16.7802      1.00000
     46     -16.1232      1.00000
     47     -16.0997      1.00000
     48     -16.0741      1.00000
     49     -16.0406      1.00000
     50     -15.5270      1.00000
     51     -15.5038      1.00000
     52     -15.4595      1.00000
     53     -15.4344      1.00000
     54     -14.9885      1.00000
     55     -14.9570      1.00000
     56     -14.9374      1.00000
     57     -14.9218      1.00000
     58     -14.8952      1.00000
     59     -14.8822      1.00000
     60     -14.8582      1.00000
     61     -14.8240      1.00000
     62     -14.7026      1.00000
     63     -14.6504      1.00000
     64     -14.6312      1.00000
     65     -14.6048      1.00000
     66     -13.5815      1.00000
     67     -13.5567      1.00000
     68     -13.5306      1.00000
     69     -13.5015      1.00000
     70     -13.2042      1.00000
     71     -13.1844      1.00000
     72     -13.1485      1.00000
     73     -13.1220      1.00000
     74     -13.0459      1.00000
     75     -13.0396      1.00000
     76     -12.9645      1.00000
     77     -12.9564      1.00000
     78     -12.8208      1.00000
     79     -12.7966      1.00000
     80     -12.7660      1.00000
     81     -12.7298      1.00000
     82     -12.4563      1.00000
     83     -12.4065      1.00000
     84     -12.3774      1.00000
     85     -12.3444      1.00000
     86     -12.2110      1.00000
     87     -12.1727      1.00000
     88     -12.1240      1.00000
     89     -12.0980      1.00000
     90     -11.7923      1.00000
     91     -11.7603      1.00000
     92     -11.7336      1.00000
     93     -11.7031      1.00000
     94     -11.3067      1.00000
     95     -11.2752      1.00000
     96     -11.2416      1.00000
     97     -11.2035      1.00000
     98     -11.1577      1.00000
     99     -11.1106      1.00000
    100     -11.0913      1.00000
    101     -11.0759      1.00000
    102     -11.0462      1.00000
    103     -11.0152      1.00000
    104     -10.9659      1.00000
    105     -10.9497      1.00000
    106     -10.9410      1.00000
    107     -10.9069      1.00000
    108     -10.8863      1.00000
    109     -10.8684      1.00000
    110     -10.5937      1.00000
    111     -10.5452      1.00000
    112     -10.5022      1.00000
    113     -10.4737      1.00000
    114     -10.0357      1.00000
    115     -10.0060      1.00000
    116      -9.9701      1.00000
    117      -9.9375      1.00000
    118      -9.5017      1.00000
    119      -9.4639      1.00000
    120      -9.4301      1.00000
    121      -9.4000      1.00000
    122      -9.3768      1.00000
    123      -9.3509      1.00000
    124      -9.2895      1.00000
    125      -9.2559      1.00000
    126      -9.1778      1.00000
    127      -9.1550      1.00000
    128      -9.1495      1.00000
    129      -9.1257      1.00000
    130      -9.1093      1.00000
    131      -9.0824      1.00000
    132      -9.0706      1.00000
    133      -9.0641      1.00000
    134      -8.5184      1.00000
    135      -8.5088      1.00000
    136      -8.4210      1.00000
    137      -8.3702      1.00000
    138      -8.3497      1.00000
    139      -8.3062      1.00000
    140      -8.2782      1.00000
    141      -8.2165      1.00000
    142      -7.8537      1.00000
    143      -7.8433      1.00000
    144      -7.8086      1.00000
    145      -7.8048      1.00000
    146      -7.7728      1.00000
    147      -7.7652      1.00000
    148      -7.7256      1.00000
    149      -7.7110      1.00000
    150      -7.5520      1.00000
    151      -7.5253      1.00000
    152      -7.4661      1.00000
    153      -7.4466      1.00000
    154      -7.4079      1.00000
    155      -7.3939      1.00000
    156      -7.3758      1.00000
    157      -7.3546      1.00000
    158      -7.2918      1.00000
    159      -7.2781      1.00000
    160      -7.1833      1.00000
    161      -7.1674      1.00000
    162      -7.1587      1.00000
    163      -7.1388      1.00000
    164      -7.1211      1.00000
    165      -7.0887      1.00000
    166      -7.0791      1.00000
    167      -7.0611      1.00000
    168      -7.0548      1.00000
    169      -7.0470      1.00000
    170      -7.0356      1.00000
    171      -6.9918      1.00000
    172      -6.9735      1.00000
    173      -6.9469      1.00000
    174      -6.9297      1.00000
    175      -6.9021      1.00000
    176      -6.8346      1.00000
    177      -6.8256      1.00000
    178      -6.7711      1.00000
    179      -6.7443      1.00000
    180      -6.7112      1.00000
    181      -6.6867      1.00000
    182      -6.6442      1.00000
    183      -6.6233      1.00000
    184      -6.5599      1.00000
    185      -6.5388      1.00000
    186      -6.4325      1.00000
    187      -6.3963      1.00000
    188      -6.3533      1.00000
    189      -6.3182      1.00000
    190      -6.1772      1.00000
    191      -6.1485      1.00000
    192      -6.1235      1.00000
    193      -6.0950      1.00000
    194      -6.0634      1.00000
    195      -6.0549      1.00000
    196      -6.0336      1.00000
    197      -6.0232      1.00000
    198      -5.9825      1.00000
    199      -5.9772      1.00000
    200      -5.9576      1.00000
    201      -5.9496      1.00000
    202      -5.9329      1.00000
    203      -5.9209      1.00000
    204      -5.8972      1.00000
    205      -5.8807      1.00000
    206      -5.7820      1.00000
    207      -5.7612      1.00000
    208      -5.7404      1.00000
    209      -5.7230      1.00000
    210      -5.6369      1.00000
    211      -5.4844      1.00000
    212      -5.4660      1.00000
    213      -5.4372      1.00000
    214      -5.4220      1.00000
    215      -5.4129      1.00000
    216      -5.3825      1.00000
    217      -5.3746      1.00000
    218      -5.3595      1.00000
    219      -5.3397      1.00000
    220      -5.3139      1.00000
    221      -5.3030      1.00000
    222      -5.2759      1.00000
    223      -5.2573      1.00000
    224      -5.2099      1.00000
    225      -5.1464      1.00000
    226      -5.0881      1.00000
    227      -5.0491      1.00000
    228      -5.0259      1.00000
    229      -4.9955      1.00000
    230      -4.9345      1.00000
    231      -4.9097      1.00000
    232      -4.8871      1.00000
    233      -4.8713      1.00000
    234      -4.8462      1.00000
    235      -4.8028      1.00000
    236      -4.7686      1.00000
    237      -4.7470      1.00000
    238      -4.7362      1.00000
    239      -4.7235      1.00000
    240      -4.7067      1.00000
    241      -4.6778      1.00000
    242      -4.6592      1.00000
    243      -4.6384      1.00000
    244      -4.6198      1.00000
    245      -4.5987      1.00000
    246      -4.5766      1.00000
    247      -4.5574      1.00000
    248      -4.5512      1.00000
    249      -4.5317      1.00000
    250      -4.5183      1.00000
    251      -4.5062      1.00000
    252      -4.4935      1.00000
    253      -4.4824      1.00000
    254      -4.4726      1.00000
    255      -4.4455      1.00000
    256      -4.4187      1.00000
    257      -4.4135      1.00000
    258      -4.4098      1.00000
    259      -4.3601      1.00000
    260      -4.3518      1.00000
    261      -4.3467      1.00000
    262      -4.3398      1.00000
    263      -4.3037      1.00000
    264      -4.2741      1.00000
    265      -4.2434      1.00000
    266      -4.2370      1.00000
    267      -4.2198      1.00000
    268      -4.2102      1.00000
    269      -4.1856      1.00000
    270      -4.1800      1.00000
    271      -4.1224      1.00000
    272      -4.1088      1.00000
    273      -4.1039      1.00000
    274      -4.0833      1.00000
    275      -4.0475      1.00000
    276      -3.9998      1.00000
    277      -3.9891      1.00000
    278      -3.9727      1.00000
    279      -3.9210      1.00000
    280      -3.8013      1.00000
    281      -3.7873      1.00000
    282      -3.7284      1.00000
    283      -3.7239      1.00000
    284      -3.4080      1.00000
    285      -3.1701      1.00000
    286      -3.1641      1.00000
    287      -3.1474      1.00000
    288      -3.1312      1.00000
    289      -3.0892      1.00000
    290      -3.0456      1.00000
    291      -2.9135      1.00000
    292      -2.9042      1.00000
    293      -2.8914      1.00000
    294      -2.8747      1.00000
    295      -2.8396      1.00000
    296      -2.8274      1.00000
    297      -2.7499      1.00000
    298      -2.7141      1.00000
    299      -2.6319      1.00000
    300      -2.6216      1.00000
    301      -2.5922      1.00000
    302      -2.5339      1.00000
    303      -2.4696      1.00000
    304      -2.4520      1.00000
    305      -2.4165      1.00000
    306      -2.3728      1.00000
    307      -2.2945      1.00000
    308      -2.2581      1.00000
    309      -2.2457      1.00000
    310      -2.1152      1.00000
    311      -2.1042      1.00000
    312      -2.0762      1.00000
    313      -2.0637      1.00000
    314      -2.0495      1.00000
    315      -2.0048      1.00000
    316      -1.9780      1.00000
    317      -1.9525      1.00000
    318      -1.9354      1.00000
    319      -1.9063      1.00000
    320      -1.8799      1.00000
    321      -1.8123      1.00000
    322      -1.7993      1.00000
    323      -1.7634      1.00000
    324      -1.7425      1.00000
    325      -1.7287      1.00000
    326      -1.6910      1.00000
    327      -1.6795      1.00000
    328      -1.6715      1.00000
    329      -1.6646      1.00000
    330      -1.6542      1.00000
    331      -1.6311      1.00000
    332      -1.6248      1.00000
    333      -1.5936      1.00000
    334      -1.5876      1.00000
    335      -1.5800      1.00000
    336      -1.5589      1.00000
    337      -1.5427      1.00000
    338      -1.5136      1.00000
    339      -1.5065      1.00000
    340      -1.4765      1.00000
    341      -1.4181      1.00000
    342      -1.3674      1.00000
    343      -1.3614      1.00000
    344      -1.3368      1.00000
    345      -1.2910      1.00000
    346      -1.2701      1.00000
    347      -1.1186      1.00000
    348      -1.1021      1.00000
    349      -1.0163      1.00000
    350      -0.9299      1.00000
    351      -0.9059      1.00000
    352      -0.8364      1.00000
    353      -0.7822      1.00000
    354      -0.7358      1.00000
    355      -0.6730      1.00000
    356      -0.6488      1.00000
    357       0.5883      0.00000
    358       0.6340      0.00000
    359       0.7023      0.00000
    360       0.7183      0.00000
    361       0.7577      0.00000
    362       0.7839      0.00000
    363       0.8583      0.00000
    364       0.8723      0.00000
    365       2.0603      0.00000
    366       2.0840      0.00000
    367       2.1076      0.00000
    368       2.1575      0.00000
    369       2.1786      0.00000
    370       2.1861      0.00000
    371       2.2042      0.00000
    372       2.2167      0.00000
    373       2.5881      0.00000
    374       2.6110      0.00000
    375       2.6227      0.00000
    376       2.6534      0.00000
    377       2.6679      0.00000
    378       2.6845      0.00000
    379       2.6888      0.00000
    380       2.7145      0.00000
    381       2.9590      0.00000
    382       3.0328      0.00000
    383       3.0944      0.00000
    384       3.1166      0.00000
    385       3.1391      0.00000
    386       3.1625      0.00000
    387       3.2049      0.00000
    388       3.2284      0.00000
    389       3.3923      0.00000
    390       3.4207      0.00000
    391       3.6178      0.00000
    392       3.7489      0.00000
    393       3.8840      0.00000
    394       3.9251      0.00000
    395       3.9849      0.00000
    396       4.0444      0.00000
    397       4.0921      0.00000
    398       4.1379      0.00000
    399       4.2095      0.00000
    400       4.2588      0.00000
    401       4.2657      0.00000
    402       4.2999      0.00000
    403       4.4464      0.00000
    404       4.4711      0.00000
    405       4.5381      0.00000
    406       4.6493      0.00000
    407       4.6645      0.00000
    408       4.7315      0.00000
    409       4.7373      0.00000
    410       4.8333      0.00000
    411       4.8608      0.00000
    412       4.8849      0.00000
    413       4.9084      0.00000
    414       4.9688      0.00000
    415       4.9982      0.00000
    416       5.0557      0.00000
    417       5.0940      0.00000
    418       5.1160      0.00000
    419       5.1433      0.00000
    420       5.1612      0.00000
    421       5.1815      0.00000
    422       5.2973      0.00000
    423       5.3358      0.00000
    424       5.3818      0.00000
    425       5.3906      0.00000
    426       5.4285      0.00000
    427       5.5052      0.00000
    428       5.5289      0.00000
    429       5.5615      0.00000
    430       5.6046      0.00000
    431       5.6182      0.00000
    432       5.6682      0.00000
    433       5.7075      0.00000
    434       5.7746      0.00000
    435       5.8490      0.00000
    436       5.8622      0.00000
    437       5.8930      0.00000
    438       5.9202      0.00000
    439       5.9637      0.00000
    440       6.0190      0.00000
    441       6.0527      0.00000
    442       6.1002      0.00000
    443       6.1469      0.00000
    444       6.1732      0.00000
    445       6.2117      0.00000
    446       6.2536      0.00000
    447       6.3112      0.00000
    448       6.3493      0.00000
    449       6.3695      0.00000
    450       6.4742      0.00000
    451       6.4834      0.00000
    452       6.5384      0.00000
    453       6.6129      0.00000
    454       6.6863      0.00000
    455       6.7275      0.00000
    456       6.7659      0.00000
    457       6.8292      0.00000
    458       6.9229      0.00000
    459       6.9281      0.00000
    460       7.0418      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8436      1.00000
      2     -23.7257      1.00000
      3     -23.6721      1.00000
      4     -23.6187      1.00000
      5     -23.5937      1.00000
      6     -23.5745      1.00000
      7     -23.5296      1.00000
      8     -23.4971      1.00000
      9     -20.6875      1.00000
     10     -20.6593      1.00000
     11     -20.6363      1.00000
     12     -20.6016      1.00000
     13     -20.5114      1.00000
     14     -20.4795      1.00000
     15     -20.4578      1.00000
     16     -20.4319      1.00000
     17     -18.9249      1.00000
     18     -18.8964      1.00000
     19     -18.8729      1.00000
     20     -18.8370      1.00000
     21     -18.7520      1.00000
     22     -18.7154      1.00000
     23     -18.6933      1.00000
     24     -18.6696      1.00000
     25     -18.6537      1.00000
     26     -18.6038      1.00000
     27     -18.5240      1.00000
     28     -18.5039      1.00000
     29     -18.4685      1.00000
     30     -18.4492      1.00000
     31     -18.4025      1.00000
     32     -18.3719      1.00000
     33     -17.8949      1.00000
     34     -17.8593      1.00000
     35     -17.8196      1.00000
     36     -17.7845      1.00000
     37     -17.6407      1.00000
     38     -17.6019      1.00000
     39     -17.5579      1.00000
     40     -17.5269      1.00000
     41     -16.9306      1.00000
     42     -16.8512      1.00000
     43     -16.8180      1.00000
     44     -16.7960      1.00000
     45     -16.7749      1.00000
     46     -16.1238      1.00000
     47     -16.0940      1.00000
     48     -16.0784      1.00000
     49     -16.0389      1.00000
     50     -15.5174      1.00000
     51     -15.4966      1.00000
     52     -15.4605      1.00000
     53     -15.4319      1.00000
     54     -14.9846      1.00000
     55     -14.9522      1.00000
     56     -14.9363      1.00000
     57     -14.9220      1.00000
     58     -14.8897      1.00000
     59     -14.8766      1.00000
     60     -14.8618      1.00000
     61     -14.8200      1.00000
     62     -14.7113      1.00000
     63     -14.6422      1.00000
     64     -14.6272      1.00000
     65     -14.5909      1.00000
     66     -13.6092      1.00000
     67     -13.5485      1.00000
     68     -13.5398      1.00000
     69     -13.4755      1.00000
     70     -13.1943      1.00000
     71     -13.1828      1.00000
     72     -13.1492      1.00000
     73     -13.1191      1.00000
     74     -13.0358      1.00000
     75     -13.0268      1.00000
     76     -12.9835      1.00000
     77     -12.9378      1.00000
     78     -12.8506      1.00000
     79     -12.7980      1.00000
     80     -12.7797      1.00000
     81     -12.6896      1.00000
     82     -12.4477      1.00000
     83     -12.4033      1.00000
     84     -12.3771      1.00000
     85     -12.3431      1.00000
     86     -12.1997      1.00000
     87     -12.1549      1.00000
     88     -12.1403      1.00000
     89     -12.1021      1.00000
     90     -11.7899      1.00000
     91     -11.7526      1.00000
     92     -11.7330      1.00000
     93     -11.7000      1.00000
     94     -11.3266      1.00000
     95     -11.2759      1.00000
     96     -11.2582      1.00000
     97     -11.2250      1.00000
     98     -11.2017      1.00000
     99     -11.1268      1.00000
    100     -11.1076      1.00000
    101     -11.0579      1.00000
    102     -10.9968      1.00000
    103     -10.9946      1.00000
    104     -10.9889      1.00000
    105     -10.9845      1.00000
    106     -10.9332      1.00000
    107     -10.8790      1.00000
    108     -10.8268      1.00000
    109     -10.7783      1.00000
    110     -10.5817      1.00000
    111     -10.5391      1.00000
    112     -10.5009      1.00000
    113     -10.4719      1.00000
    114     -10.1125      1.00000
    115      -9.9688      1.00000
    116      -9.9315      1.00000
    117      -9.8819      1.00000
    118      -9.5059      1.00000
    119      -9.4628      1.00000
    120      -9.4446      1.00000
    121      -9.4391      1.00000
    122      -9.3866      1.00000
    123      -9.2909      1.00000
    124      -9.2699      1.00000
    125      -9.2227      1.00000
    126      -9.1698      1.00000
    127      -9.1467      1.00000
    128      -9.1287      1.00000
    129      -9.1125      1.00000
    130      -9.0999      1.00000
    131      -9.0861      1.00000
    132      -9.0789      1.00000
    133      -9.0537      1.00000
    134      -8.5764      1.00000
    135      -8.4201      1.00000
    136      -8.4091      1.00000
    137      -8.3429      1.00000
    138      -8.3268      1.00000
    139      -8.3029      1.00000
    140      -8.2583      1.00000
    141      -8.1433      1.00000
    142      -7.8526      1.00000
    143      -7.8275      1.00000
    144      -7.8156      1.00000
    145      -7.8046      1.00000
    146      -7.7954      1.00000
    147      -7.7599      1.00000
    148      -7.7439      1.00000
    149      -7.6698      1.00000
    150      -7.5333      1.00000
    151      -7.5199      1.00000
    152      -7.4756      1.00000
    153      -7.4646      1.00000
    154      -7.4238      1.00000
    155      -7.3836      1.00000
    156      -7.3667      1.00000
    157      -7.3459      1.00000
    158      -7.3297      1.00000
    159      -7.2653      1.00000
    160      -7.2134      1.00000
    161      -7.1997      1.00000
    162      -7.1964      1.00000
    163      -7.1550      1.00000
    164      -7.1280      1.00000
    165      -7.1037      1.00000
    166      -7.0837      1.00000
    167      -7.0562      1.00000
    168      -7.0507      1.00000
    169      -6.9874      1.00000
    170      -6.9810      1.00000
    171      -6.9751      1.00000
    172      -6.9376      1.00000
    173      -6.9221      1.00000
    174      -6.8913      1.00000
    175      -6.8525      1.00000
    176      -6.8372      1.00000
    177      -6.8089      1.00000
    178      -6.7721      1.00000
    179      -6.7375      1.00000
    180      -6.7152      1.00000
    181      -6.6923      1.00000
    182      -6.6541      1.00000
    183      -6.5971      1.00000
    184      -6.5602      1.00000
    185      -6.5328      1.00000
    186      -6.4290      1.00000
    187      -6.3914      1.00000
    188      -6.3560      1.00000
    189      -6.3117      1.00000
    190      -6.2227      1.00000
    191      -6.2140      1.00000
    192      -6.1880      1.00000
    193      -6.1784      1.00000
    194      -6.0925      1.00000
    195      -6.0824      1.00000
    196      -6.0640      1.00000
    197      -6.0501      1.00000
    198      -6.0294      1.00000
    199      -6.0151      1.00000
    200      -5.9756      1.00000
    201      -5.9577      1.00000
    202      -5.9306      1.00000
    203      -5.8782      1.00000
    204      -5.8658      1.00000
    205      -5.7659      1.00000
    206      -5.7291      1.00000
    207      -5.6982      1.00000
    208      -5.6605      1.00000
    209      -5.6400      1.00000
    210      -5.4963      1.00000
    211      -5.4888      1.00000
    212      -5.4493      1.00000
    213      -5.4352      1.00000
    214      -5.4160      1.00000
    215      -5.3914      1.00000
    216      -5.3832      1.00000
    217      -5.3601      1.00000
    218      -5.3441      1.00000
    219      -5.3310      1.00000
    220      -5.3139      1.00000
    221      -5.2063      1.00000
    222      -5.1762      1.00000
    223      -5.0989      1.00000
    224      -5.0487      1.00000
    225      -5.0446      1.00000
    226      -4.9950      1.00000
    227      -4.9773      1.00000
    228      -4.9614      1.00000
    229      -4.9514      1.00000
    230      -4.9297      1.00000
    231      -4.9156      1.00000
    232      -4.8909      1.00000
    233      -4.8136      1.00000
    234      -4.8064      1.00000
    235      -4.7539      1.00000
    236      -4.7443      1.00000
    237      -4.7263      1.00000
    238      -4.7097      1.00000
    239      -4.6802      1.00000
    240      -4.6791      1.00000
    241      -4.6515      1.00000
    242      -4.6247      1.00000
    243      -4.6116      1.00000
    244      -4.6041      1.00000
    245      -4.5684      1.00000
    246      -4.5666      1.00000
    247      -4.5454      1.00000
    248      -4.5342      1.00000
    249      -4.5295      1.00000
    250      -4.4994      1.00000
    251      -4.4854      1.00000
    252      -4.4637      1.00000
    253      -4.4591      1.00000
    254      -4.4412      1.00000
    255      -4.4260      1.00000
    256      -4.4238      1.00000
    257      -4.3882      1.00000
    258      -4.3670      1.00000
    259      -4.3411      1.00000
    260      -4.3367      1.00000
    261      -4.3250      1.00000
    262      -4.3107      1.00000
    263      -4.2927      1.00000
    264      -4.2895      1.00000
    265      -4.2696      1.00000
    266      -4.2052      1.00000
    267      -4.1965      1.00000
    268      -4.1838      1.00000
    269      -4.1636      1.00000
    270      -4.1244      1.00000
    271      -4.0753      1.00000
    272      -4.0610      1.00000
    273      -4.0566      1.00000
    274      -4.0445      1.00000
    275      -4.0255      1.00000
    276      -3.9958      1.00000
    277      -3.9691      1.00000
    278      -3.9463      1.00000
    279      -3.8241      1.00000
    280      -3.7959      1.00000
    281      -3.7318      1.00000
    282      -3.7271      1.00000
    283      -3.4987      1.00000
    284      -3.1767      1.00000
    285      -3.1489      1.00000
    286      -3.1256      1.00000
    287      -3.1219      1.00000
    288      -3.0813      1.00000
    289      -2.9122      1.00000
    290      -2.9008      1.00000
    291      -2.8803      1.00000
    292      -2.8408      1.00000
    293      -2.8316      1.00000
    294      -2.7452      1.00000
    295      -2.7311      1.00000
    296      -2.6721      1.00000
    297      -2.6290      1.00000
    298      -2.5998      1.00000
    299      -2.5611      1.00000
    300      -2.5398      1.00000
    301      -2.4978      1.00000
    302      -2.4719      1.00000
    303      -2.3937      1.00000
    304      -2.3507      1.00000
    305      -2.2774      1.00000
    306      -2.2678      1.00000
    307      -2.2161      1.00000
    308      -2.1427      1.00000
    309      -2.1317      1.00000
    310      -2.0977      1.00000
    311      -2.0832      1.00000
    312      -2.0554      1.00000
    313      -2.0345      1.00000
    314      -2.0280      1.00000
    315      -2.0168      1.00000
    316      -1.9592      1.00000
    317      -1.9271      1.00000
    318      -1.9161      1.00000
    319      -1.8895      1.00000
    320      -1.8338      1.00000
    321      -1.8103      1.00000
    322      -1.7804      1.00000
    323      -1.7586      1.00000
    324      -1.7429      1.00000
    325      -1.7390      1.00000
    326      -1.7011      1.00000
    327      -1.6847      1.00000
    328      -1.6644      1.00000
    329      -1.6406      1.00000
    330      -1.6212      1.00000
    331      -1.6102      1.00000
    332      -1.5959      1.00000
    333      -1.5906      1.00000
    334      -1.5683      1.00000
    335      -1.5601      1.00000
    336      -1.5097      1.00000
    337      -1.5051      1.00000
    338      -1.4809      1.00000
    339      -1.4548      1.00000
    340      -1.4232      1.00000
    341      -1.3941      1.00000
    342      -1.3782      1.00000
    343      -1.3552      1.00000
    344      -1.2635      1.00000
    345      -1.1439      1.00000
    346      -1.1031      1.00000
    347      -0.9768      1.00000
    348      -0.8702      1.00000
    349      -0.8130      1.00000
    350      -0.7920      1.00000
    351      -0.7701      1.00000
    352      -0.7267      1.00000
    353      -0.6594      1.00000
    354      -0.6304      1.00000
    355      -0.3225      0.00000
    356       0.0083      0.00000
    357       0.5928      0.00000
    358       0.6448      0.00000
    359       0.7167      0.00000
    360       0.7260      0.00000
    361       0.7347      0.00000
    362       0.8382      0.00000
    363       0.8554      0.00000
    364       0.8984      0.00000
    365       2.0542      0.00000
    366       2.0868      0.00000
    367       2.1201      0.00000
    368       2.1500      0.00000
    369       2.1793      0.00000
    370       2.2002      0.00000
    371       2.2136      0.00000
    372       2.2520      0.00000
    373       2.5714      0.00000
    374       2.5991      0.00000
    375       2.6371      0.00000
    376       2.6611      0.00000
    377       2.6751      0.00000
    378       2.6850      0.00000
    379       2.6954      0.00000
    380       2.7315      0.00000
    381       2.9469      0.00000
    382       3.0046      0.00000
    383       3.0552      0.00000
    384       3.1110      0.00000
    385       3.1268      0.00000
    386       3.1873      0.00000
    387       3.2163      0.00000
    388       3.3022      0.00000
    389       3.3135      0.00000
    390       3.5241      0.00000
    391       3.6642      0.00000
    392       3.7425      0.00000
    393       3.8299      0.00000
    394       3.8883      0.00000
    395       4.0513      0.00000
    396       4.1326      0.00000
    397       4.1728      0.00000
    398       4.2343      0.00000
    399       4.3094      0.00000
    400       4.3619      0.00000
    401       4.3679      0.00000
    402       4.4166      0.00000
    403       4.4431      0.00000
    404       4.4941      0.00000
    405       4.5725      0.00000
    406       4.5994      0.00000
    407       4.6707      0.00000
    408       4.7452      0.00000
    409       4.7735      0.00000
    410       4.8526      0.00000
    411       4.8704      0.00000
    412       4.9024      0.00000
    413       4.9207      0.00000
    414       4.9270      0.00000
    415       4.9404      0.00000
    416       4.9700      0.00000
    417       4.9796      0.00000
    418       5.1112      0.00000
    419       5.1153      0.00000
    420       5.1681      0.00000
    421       5.1786      0.00000
    422       5.1915      0.00000
    423       5.2376      0.00000
    424       5.2690      0.00000
    425       5.2852      0.00000
    426       5.3352      0.00000
    427       5.4399      0.00000
    428       5.4628      0.00000
    429       5.5061      0.00000
    430       5.5413      0.00000
    431       5.5897      0.00000
    432       5.6361      0.00000
    433       5.6754      0.00000
    434       5.7549      0.00000
    435       5.8028      0.00000
    436       5.8415      0.00000
    437       5.9053      0.00000
    438       5.9229      0.00000
    439       5.9851      0.00000
    440       6.0495      0.00000
    441       6.0746      0.00000
    442       6.1414      0.00000
    443       6.1914      0.00000
    444       6.2071      0.00000
    445       6.2318      0.00000
    446       6.2500      0.00000
    447       6.2954      0.00000
    448       6.3380      0.00000
    449       6.4031      0.00000
    450       6.4361      0.00000
    451       6.5243      0.00000
    452       6.5562      0.00000
    453       6.6371      0.00000
    454       6.6942      0.00000
    455       6.7524      0.00000
    456       6.8037      0.00000
    457       6.8972      0.00000
    458       6.9491      0.00000
    459       7.0116      0.00000
    460       7.1464      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8432      1.00000
      2     -23.7236      1.00000
      3     -23.6743      1.00000
      4     -23.6207      1.00000
      5     -23.5929      1.00000
      6     -23.5736      1.00000
      7     -23.5296      1.00000
      8     -23.4973      1.00000
      9     -20.6874      1.00000
     10     -20.6593      1.00000
     11     -20.6363      1.00000
     12     -20.6017      1.00000
     13     -20.5114      1.00000
     14     -20.4795      1.00000
     15     -20.4578      1.00000
     16     -20.4319      1.00000
     17     -18.9249      1.00000
     18     -18.8964      1.00000
     19     -18.8728      1.00000
     20     -18.8369      1.00000
     21     -18.7516      1.00000
     22     -18.7149      1.00000
     23     -18.6929      1.00000
     24     -18.6684      1.00000
     25     -18.6490      1.00000
     26     -18.5838      1.00000
     27     -18.5339      1.00000
     28     -18.4975      1.00000
     29     -18.4719      1.00000
     30     -18.4356      1.00000
     31     -18.4213      1.00000
     32     -18.3907      1.00000
     33     -17.8943      1.00000
     34     -17.8595      1.00000
     35     -17.8176      1.00000
     36     -17.7864      1.00000
     37     -17.6413      1.00000
     38     -17.6027      1.00000
     39     -17.5515      1.00000
     40     -17.5323      1.00000
     41     -16.9310      1.00000
     42     -16.8461      1.00000
     43     -16.8183      1.00000
     44     -16.7967      1.00000
     45     -16.7782      1.00000
     46     -16.1224      1.00000
     47     -16.0994      1.00000
     48     -16.0741      1.00000
     49     -16.0403      1.00000
     50     -15.5150      1.00000
     51     -15.4997      1.00000
     52     -15.4582      1.00000
     53     -15.4327      1.00000
     54     -14.9786      1.00000
     55     -14.9532      1.00000
     56     -14.9320      1.00000
     57     -14.9196      1.00000
     58     -14.8937      1.00000
     59     -14.8801      1.00000
     60     -14.8579      1.00000
     61     -14.8224      1.00000
     62     -14.6981      1.00000
     63     -14.6464      1.00000
     64     -14.6308      1.00000
     65     -14.6031      1.00000
     66     -13.5778      1.00000
     67     -13.5557      1.00000
     68     -13.5304      1.00000
     69     -13.5010      1.00000
     70     -13.1940      1.00000
     71     -13.1810      1.00000
     72     -13.1475      1.00000
     73     -13.1205      1.00000
     74     -13.0456      1.00000
     75     -13.0392      1.00000
     76     -12.9644      1.00000
     77     -12.9562      1.00000
     78     -12.8206      1.00000
     79     -12.7965      1.00000
     80     -12.7659      1.00000
     81     -12.7298      1.00000
     82     -12.4476      1.00000
     83     -12.4035      1.00000
     84     -12.3772      1.00000
     85     -12.3432      1.00000
     86     -12.2065      1.00000
     87     -12.1693      1.00000
     88     -12.1229      1.00000
     89     -12.0966      1.00000
     90     -11.7837      1.00000
     91     -11.7576      1.00000
     92     -11.7329      1.00000
     93     -11.7017      1.00000
     94     -11.3018      1.00000
     95     -11.2738      1.00000
     96     -11.2410      1.00000
     97     -11.2026      1.00000
     98     -11.1429      1.00000
     99     -11.1006      1.00000
    100     -11.0906      1.00000
    101     -11.0697      1.00000
    102     -11.0398      1.00000
    103     -11.0113      1.00000
    104     -10.9646      1.00000
    105     -10.9408      1.00000
    106     -10.9293      1.00000
    107     -10.8885      1.00000
    108     -10.8834      1.00000
    109     -10.8651      1.00000
    110     -10.5809      1.00000
    111     -10.5376      1.00000
    112     -10.5014      1.00000
    113     -10.4714      1.00000
    114     -10.0262      1.00000
    115      -9.9979      1.00000
    116      -9.9688      1.00000
    117      -9.9347      1.00000
    118      -9.4938      1.00000
    119      -9.4590      1.00000
    120      -9.4294      1.00000
    121      -9.3984      1.00000
    122      -9.3705      1.00000
    123      -9.3399      1.00000
    124      -9.2866      1.00000
    125      -9.2527      1.00000
    126      -9.1604      1.00000
    127      -9.1494      1.00000
    128      -9.1379      1.00000
    129      -9.1235      1.00000
    130      -9.1090      1.00000
    131      -9.0782      1.00000
    132      -9.0683      1.00000
    133      -9.0587      1.00000
    134      -8.5063      1.00000
    135      -8.5037      1.00000
    136      -8.4016      1.00000
    137      -8.3626      1.00000
    138      -8.3406      1.00000
    139      -8.3042      1.00000
    140      -8.2711      1.00000
    141      -8.1991      1.00000
    142      -7.8468      1.00000
    143      -7.8383      1.00000
    144      -7.8069      1.00000
    145      -7.7918      1.00000
    146      -7.7690      1.00000
    147      -7.7619      1.00000
    148      -7.7214      1.00000
    149      -7.6980      1.00000
    150      -7.5419      1.00000
    151      -7.5172      1.00000
    152      -7.4520      1.00000
    153      -7.4357      1.00000
    154      -7.4043      1.00000
    155      -7.3886      1.00000
    156      -7.3739      1.00000
    157      -7.3468      1.00000
    158      -7.2871      1.00000
    159      -7.2742      1.00000
    160      -7.1811      1.00000
    161      -7.1641      1.00000
    162      -7.1563      1.00000
    163      -7.1356      1.00000
    164      -7.1200      1.00000
    165      -7.0863      1.00000
    166      -7.0739      1.00000
    167      -7.0604      1.00000
    168      -7.0538      1.00000
    169      -7.0429      1.00000
    170      -7.0345      1.00000
    171      -6.9850      1.00000
    172      -6.9694      1.00000
    173      -6.9388      1.00000
    174      -6.9257      1.00000
    175      -6.8985      1.00000
    176      -6.8313      1.00000
    177      -6.8226      1.00000
    178      -6.7693      1.00000
    179      -6.7423      1.00000
    180      -6.7070      1.00000
    181      -6.6826      1.00000
    182      -6.6419      1.00000
    183      -6.6205      1.00000
    184      -6.5564      1.00000
    185      -6.5352      1.00000
    186      -6.4294      1.00000
    187      -6.3946      1.00000
    188      -6.3525      1.00000
    189      -6.3168      1.00000
    190      -6.1739      1.00000
    191      -6.1462      1.00000
    192      -6.1228      1.00000
    193      -6.0903      1.00000
    194      -6.0515      1.00000
    195      -6.0367      1.00000
    196      -5.9972      1.00000
    197      -5.9802      1.00000
    198      -5.9744      1.00000
    199      -5.9650      1.00000
    200      -5.9500      1.00000
    201      -5.9358      1.00000
    202      -5.9293      1.00000
    203      -5.9158      1.00000
    204      -5.8591      1.00000
    205      -5.8458      1.00000
    206      -5.7791      1.00000
    207      -5.7574      1.00000
    208      -5.7188      1.00000
    209      -5.6780      1.00000
    210      -5.4835      1.00000
    211      -5.4657      1.00000
    212      -5.4362      1.00000
    213      -5.4306      1.00000
    214      -5.4118      1.00000
    215      -5.3857      1.00000
    216      -5.3762      1.00000
    217      -5.3560      1.00000
    218      -5.3376      1.00000
    219      -5.3137      1.00000
    220      -5.3008      1.00000
    221      -5.2771      1.00000
    222      -5.2692      1.00000
    223      -5.2503      1.00000
    224      -5.1526      1.00000
    225      -5.0717      1.00000
    226      -5.0413      1.00000
    227      -5.0293      1.00000
    228      -4.9563      1.00000
    229      -4.9293      1.00000
    230      -4.8913      1.00000
    231      -4.8802      1.00000
    232      -4.8568      1.00000
    233      -4.8432      1.00000
    234      -4.7742      1.00000
    235      -4.7560      1.00000
    236      -4.7313      1.00000
    237      -4.7281      1.00000
    238      -4.7092      1.00000
    239      -4.6975      1.00000
    240      -4.6683      1.00000
    241      -4.6475      1.00000
    242      -4.6312      1.00000
    243      -4.6221      1.00000
    244      -4.5656      1.00000
    245      -4.5585      1.00000
    246      -4.5496      1.00000
    247      -4.5448      1.00000
    248      -4.5301      1.00000
    249      -4.5161      1.00000
    250      -4.5094      1.00000
    251      -4.4860      1.00000
    252      -4.4725      1.00000
    253      -4.4675      1.00000
    254      -4.4345      1.00000
    255      -4.4284      1.00000
    256      -4.4066      1.00000
    257      -4.3953      1.00000
    258      -4.3772      1.00000
    259      -4.3524      1.00000
    260      -4.3456      1.00000
    261      -4.3433      1.00000
    262      -4.3002      1.00000
    263      -4.2594      1.00000
    264      -4.2377      1.00000
    265      -4.2345      1.00000
    266      -4.2286      1.00000
    267      -4.2075      1.00000
    268      -4.1830      1.00000
    269      -4.1651      1.00000
    270      -4.1139      1.00000
    271      -4.1109      1.00000
    272      -4.0987      1.00000
    273      -4.0757      1.00000
    274      -4.0380      1.00000
    275      -3.9941      1.00000
    276      -3.9839      1.00000
    277      -3.9719      1.00000
    278      -3.9450      1.00000
    279      -3.8135      1.00000
    280      -3.7904      1.00000
    281      -3.7269      1.00000
    282      -3.7249      1.00000
    283      -3.4835      1.00000
    284      -3.1714      1.00000
    285      -3.1489      1.00000
    286      -3.1312      1.00000
    287      -3.1239      1.00000
    288      -3.0884      1.00000
    289      -2.9131      1.00000
    290      -2.9051      1.00000
    291      -2.8775      1.00000
    292      -2.8394      1.00000
    293      -2.8312      1.00000
    294      -2.7539      1.00000
    295      -2.7272      1.00000
    296      -2.6492      1.00000
    297      -2.6212      1.00000
    298      -2.5980      1.00000
    299      -2.5786      1.00000
    300      -2.5398      1.00000
    301      -2.5298      1.00000
    302      -2.4687      1.00000
    303      -2.3867      1.00000
    304      -2.3451      1.00000
    305      -2.2734      1.00000
    306      -2.2446      1.00000
    307      -2.2350      1.00000
    308      -2.1463      1.00000
    309      -2.1066      1.00000
    310      -2.0944      1.00000
    311      -2.0933      1.00000
    312      -2.0559      1.00000
    313      -2.0449      1.00000
    314      -2.0384      1.00000
    315      -1.9891      1.00000
    316      -1.9568      1.00000
    317      -1.9346      1.00000
    318      -1.9051      1.00000
    319      -1.8912      1.00000
    320      -1.8648      1.00000
    321      -1.8044      1.00000
    322      -1.7887      1.00000
    323      -1.7546      1.00000
    324      -1.7339      1.00000
    325      -1.7231      1.00000
    326      -1.6849      1.00000
    327      -1.6704      1.00000
    328      -1.6665      1.00000
    329      -1.6511      1.00000
    330      -1.6461      1.00000
    331      -1.6249      1.00000
    332      -1.6071      1.00000
    333      -1.5808      1.00000
    334      -1.5753      1.00000
    335      -1.5604      1.00000
    336      -1.5408      1.00000
    337      -1.5136      1.00000
    338      -1.5012      1.00000
    339      -1.4503      1.00000
    340      -1.4057      1.00000
    341      -1.3845      1.00000
    342      -1.3449      1.00000
    343      -1.2998      1.00000
    344      -1.2483      1.00000
    345      -1.2277      1.00000
    346      -1.1016      1.00000
    347      -0.9829      1.00000
    348      -0.9174      1.00000
    349      -0.8451      1.00000
    350      -0.8237      1.00000
    351      -0.7722      1.00000
    352      -0.6754      1.00000
    353      -0.6561      1.00000
    354      -0.6282      1.00000
    355      -0.2907      0.00000
    356      -0.0133      0.00000
    357       0.5988      0.00000
    358       0.6370      0.00000
    359       0.7159      0.00000
    360       0.7360      0.00000
    361       0.7613      0.00000
    362       0.7994      0.00000
    363       0.8674      0.00000
    364       0.8913      0.00000
    365       2.0636      0.00000
    366       2.0892      0.00000
    367       2.1287      0.00000
    368       2.1700      0.00000
    369       2.1905      0.00000
    370       2.1997      0.00000
    371       2.2057      0.00000
    372       2.2420      0.00000
    373       2.5899      0.00000
    374       2.6169      0.00000
    375       2.6245      0.00000
    376       2.6584      0.00000
    377       2.6717      0.00000
    378       2.6855      0.00000
    379       2.6932      0.00000
    380       2.7187      0.00000
    381       2.9634      0.00000
    382       3.0363      0.00000
    383       3.1052      0.00000
    384       3.1250      0.00000
    385       3.1517      0.00000
    386       3.1754      0.00000
    387       3.2180      0.00000
    388       3.2462      0.00000
    389       3.3981      0.00000
    390       3.4457      0.00000
    391       3.6252      0.00000
    392       3.7604      0.00000
    393       3.9139      0.00000
    394       3.9374      0.00000
    395       3.9924      0.00000
    396       4.0621      0.00000
    397       4.1061      0.00000
    398       4.1450      0.00000
    399       4.2129      0.00000
    400       4.2620      0.00000
    401       4.2775      0.00000
    402       4.3185      0.00000
    403       4.4541      0.00000
    404       4.4763      0.00000
    405       4.5394      0.00000
    406       4.6515      0.00000
    407       4.6664      0.00000
    408       4.7420      0.00000
    409       4.7554      0.00000
    410       4.8398      0.00000
    411       4.8652      0.00000
    412       4.8963      0.00000
    413       4.9167      0.00000
    414       4.9787      0.00000
    415       5.0160      0.00000
    416       5.0611      0.00000
    417       5.0966      0.00000
    418       5.1182      0.00000
    419       5.1490      0.00000
    420       5.1642      0.00000
    421       5.1893      0.00000
    422       5.3107      0.00000
    423       5.3448      0.00000
    424       5.3956      0.00000
    425       5.4083      0.00000
    426       5.4386      0.00000
    427       5.5031      0.00000
    428       5.5196      0.00000
    429       5.5717      0.00000
    430       5.5891      0.00000
    431       5.6205      0.00000
    432       5.6611      0.00000
    433       5.7148      0.00000
    434       5.7865      0.00000
    435       5.8430      0.00000
    436       5.8868      0.00000
    437       5.9326      0.00000
    438       5.9630      0.00000
    439       5.9932      0.00000
    440       6.0311      0.00000
    441       6.0750      0.00000
    442       6.0962      0.00000
    443       6.1578      0.00000
    444       6.2080      0.00000
    445       6.2215      0.00000
    446       6.2741      0.00000
    447       6.3004      0.00000
    448       6.3434      0.00000
    449       6.3909      0.00000
    450       6.4478      0.00000
    451       6.5137      0.00000
    452       6.5568      0.00000
    453       6.5685      0.00000
    454       6.6479      0.00000
    455       6.6884      0.00000
    456       6.7506      0.00000
    457       6.7782      0.00000
    458       6.8742      0.00000
    459       6.9890      0.00000
    460       7.1236      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.790   0.006   0.007   0.001  -0.000  -1.039  -0.005  -0.005
  0.006  -7.869   0.005  -0.004  -0.001  -0.005  -0.978  -0.004
  0.007   0.005  -7.899   0.011  -0.017  -0.005  -0.004  -0.955
  0.001  -0.004   0.011  -7.838   0.000  -0.001   0.003  -0.009
 -0.000  -0.001  -0.017   0.000  -7.791   0.000   0.001   0.013
 -1.039  -0.005  -0.005  -0.001   0.000   7.731   0.004   0.004
 -0.005  -0.978  -0.004   0.003   0.001   0.004   7.690   0.003
 -0.005  -0.004  -0.955  -0.009   0.013   0.004   0.003   7.672
 -0.001   0.003  -0.009  -1.002  -0.001   0.000  -0.002   0.007
  0.000   0.001   0.013  -0.001  -1.039  -0.000  -0.000  -0.010
  0.002  -0.001   0.013  -0.003  -0.003  -0.000  -0.000  -0.002
  0.003  -0.002   0.024  -0.006  -0.005  -0.000  -0.000  -0.002
  0.001  -0.000   0.014  -0.004   0.012  -0.001   0.000  -0.015
 -0.004  -0.008   0.001   0.000   0.000   0.005   0.004  -0.002
 -0.021  -0.004  -0.000  -0.000  -0.000   0.020   0.005   0.000
  0.002  -0.000   0.018  -0.004   0.016  -0.002   0.000  -0.020
 -0.004  -0.012   0.002   0.000   0.000   0.006   0.006  -0.002
 -0.026  -0.004  -0.001  -0.000  -0.000   0.027   0.006   0.000
 pseudopotential strength for first ion, spin component:           2
 -7.778   0.009   0.002   0.003   0.002  -1.049  -0.007  -0.002
  0.009  -7.861   0.002  -0.003   0.001  -0.007  -0.985  -0.002
  0.002   0.002  -7.884   0.006  -0.021  -0.002  -0.002  -0.966
  0.003  -0.003   0.006  -7.828   0.002  -0.003   0.002  -0.006
  0.002   0.001  -0.021   0.002  -7.783  -0.002  -0.000   0.016
 -1.049  -0.007  -0.002  -0.003  -0.002   7.738   0.005   0.001
 -0.007  -0.985  -0.002   0.002  -0.000   0.005   7.696   0.002
 -0.002  -0.002  -0.966  -0.006   0.016   0.001   0.002   7.680
 -0.003   0.002  -0.006  -1.010  -0.002   0.002  -0.002   0.005
 -0.002  -0.000   0.016  -0.002  -1.046   0.001   0.001  -0.012
  0.001  -0.001   0.013  -0.003  -0.004  -0.000  -0.000  -0.001
  0.001  -0.002   0.023  -0.006  -0.006   0.000  -0.000  -0.002
  0.001  -0.000   0.014  -0.004   0.012  -0.001   0.000  -0.015
 -0.004  -0.008   0.001   0.000   0.000   0.005   0.004  -0.002
 -0.021  -0.004  -0.000  -0.000  -0.000   0.020   0.005   0.000
  0.001  -0.000   0.018  -0.004   0.016  -0.001   0.001  -0.020
 -0.004  -0.012   0.002   0.000   0.000   0.006   0.006  -0.002
 -0.026  -0.004  -0.000  -0.000  -0.000   0.027   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.922   0.014   0.003   0.002   0.001  -0.034  -0.001  -0.000  -0.001  -0.001  -0.009  -0.000   0.009  -0.031  -0.056   0.001
  0.014   1.925   0.008  -0.003   0.002  -0.001  -0.021  -0.002   0.001  -0.000   0.007   0.003  -0.005   0.041  -0.028  -0.001
  0.003   0.008   1.852   0.033  -0.003  -0.000  -0.002  -0.008  -0.005   0.001  -0.050  -0.015   0.061   0.012  -0.002   0.018
  0.002  -0.003   0.033   1.938  -0.018  -0.001   0.001  -0.005  -0.023  -0.002   0.035   0.008  -0.038  -0.003  -0.004  -0.010
  0.001   0.002  -0.003  -0.018   1.943  -0.001  -0.000   0.000  -0.001  -0.031   0.002  -0.006  -0.018  -0.000  -0.006  -0.001
 -0.034  -0.001  -0.000  -0.001  -0.001   0.044   0.003   0.001  -0.001   0.001   0.005  -0.001  -0.006   0.046   0.082   0.000
 -0.001  -0.021  -0.002   0.001  -0.000   0.003   0.030  -0.001   0.002   0.001  -0.011   0.001   0.007  -0.073   0.047  -0.001
 -0.000  -0.002  -0.008  -0.005   0.000   0.001  -0.001   0.051  -0.024  -0.008   0.084  -0.011  -0.087  -0.011   0.000   0.008
 -0.001   0.001  -0.005  -0.023  -0.001  -0.001   0.002  -0.024   0.020   0.007  -0.033   0.003   0.051   0.001   0.005  -0.005
 -0.001  -0.000   0.001  -0.002  -0.031   0.001   0.001  -0.008   0.007   0.009   0.011  -0.002   0.020  -0.001   0.006  -0.002
 -0.009   0.007  -0.050   0.035   0.002   0.005  -0.011   0.084  -0.033   0.011   1.742  -0.269   0.030   0.002   0.001  -0.009
 -0.000   0.003  -0.015   0.008  -0.006  -0.001   0.001  -0.011   0.003  -0.002  -0.269   0.047  -0.010   0.000  -0.001   0.001
  0.009  -0.005   0.061  -0.038  -0.018  -0.006   0.007  -0.087   0.051   0.020   0.030  -0.010   0.244  -0.008   0.004  -0.022
 -0.031   0.041   0.012  -0.003  -0.000   0.046  -0.073  -0.011   0.001  -0.001   0.002   0.000  -0.008   0.353  -0.021   0.001
 -0.056  -0.028  -0.002  -0.004  -0.006   0.082   0.047   0.000   0.005   0.006   0.001  -0.001   0.004  -0.021   0.262  -0.001
  0.001  -0.001   0.018  -0.010  -0.001   0.000  -0.001   0.008  -0.005  -0.002  -0.009   0.001  -0.022   0.001  -0.001   0.003
 -0.009   0.011   0.002   0.000   0.000  -0.004   0.008   0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.038   0.003  -0.000
 -0.020  -0.010  -0.000  -0.001  -0.001  -0.007  -0.005  -0.000  -0.000  -0.001  -0.000   0.000  -0.001   0.003  -0.025   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.002  -0.003   0.002   0.001  -0.001  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.002   0.000  -0.002   0.001   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.001  -0.000  -0.000  -0.000
 -0.003  -0.002   0.004  -0.003  -0.002   0.001   0.000  -0.001   0.001   0.000  -0.001  -0.000   0.001   0.001   0.000  -0.000
  0.002   0.001  -0.003   0.001   0.001  -0.000  -0.000   0.001  -0.001  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.001   0.001  -0.002   0.001   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001   0.000  -0.001   0.001   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.001   0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.345   0.422   9.225   9.993
  2        0.355   0.446   9.220  10.020
  3        0.390   0.403   9.264  10.057
  4        0.386   0.395   9.260  10.041
  5        0.388   0.398   9.264  10.050
  6        0.387   0.435   9.118   9.940
  7        0.462   0.303   9.267  10.032
  8        0.417   0.383   9.156   9.956
  9        0.635   0.048   0.000   0.683
 10        0.638   0.049   0.000   0.687
 11        0.635   0.048   0.000   0.683
 12        0.635   0.048   0.000   0.683
 13        0.635   0.047   0.000   0.682
 14        0.635   0.047   0.000   0.681
 15        0.635   0.047   0.000   0.682
 16        0.635   0.047   0.000   0.682
 17        0.648   0.044   0.000   0.692
 18        0.649   0.044   0.000   0.693
 19        0.648   0.044   0.000   0.692
 20        0.648   0.044   0.000   0.692
 21        0.642   0.044   0.000   0.686
 22        0.642   0.044   0.000   0.686
 23        0.642   0.044   0.000   0.686
 24        0.641   0.044   0.000   0.685
 25        0.643   0.045   0.000   0.687
 26        0.642   0.045   0.000   0.687
 27        0.642   0.045   0.000   0.687
 28        0.643   0.044   0.000   0.687
 29        0.643   0.045   0.000   0.688
 30        0.644   0.045   0.000   0.688
 31        0.644   0.045   0.000   0.688
 32        0.644   0.045   0.000   0.688
 33        0.647   0.045   0.000   0.692
 34        0.647   0.045   0.000   0.691
 35        0.646   0.045   0.000   0.691
 36        0.646   0.045   0.000   0.691
 37        0.643   0.046   0.000   0.688
 38        0.643   0.046   0.000   0.688
 39        0.642   0.045   0.000   0.687
 40        0.643   0.045   0.000   0.688
 41        0.636   0.047   0.000   0.683
 42        0.636   0.047   0.000   0.682
 43        0.636   0.047   0.000   0.682
 44        0.632   0.048   0.000   0.679
 45        0.636   0.048   0.000   0.684
 46        0.635   0.048   0.000   0.682
 47        0.635   0.048   0.000   0.683
 48        0.637   0.048   0.000   0.684
 49        0.643   0.045   0.000   0.688
 50        0.643   0.045   0.000   0.688
 51        0.643   0.045   0.000   0.689
 52        0.643   0.045   0.000   0.688
 53        0.646   0.045   0.000   0.691
 54        0.647   0.045   0.000   0.691
 55        0.646   0.045   0.000   0.691
 56        0.646   0.045   0.000   0.690
 57        0.645   0.045   0.000   0.690
 58        0.645   0.045   0.000   0.690
 59        0.645   0.045   0.000   0.690
 60        0.645   0.045   0.000   0.690
 61        0.642   0.044   0.000   0.686
 62        0.642   0.044   0.000   0.686
 63        0.642   0.044   0.000   0.686
 64        0.642   0.044   0.000   0.686
 65        0.647   0.045   0.000   0.692
 66        0.648   0.045   0.000   0.692
 67        0.647   0.044   0.000   0.692
 68        0.647   0.045   0.000   0.692
 69        0.643   0.045   0.000   0.687
 70        0.643   0.045   0.000   0.687
 71        0.643   0.045   0.000   0.688
 72        0.643   0.045   0.000   0.688
 73        0.872   1.795   0.000   2.667
 74        0.873   1.797   0.000   2.670
 75        0.871   1.794   0.000   2.665
 76        0.874   1.802   0.000   2.675
 77        0.871   1.790   0.000   2.661
 78        0.869   1.786   0.000   2.655
 79        0.871   1.791   0.000   2.663
 80        0.870   1.788   0.000   2.659
 81        0.868   1.781   0.000   2.650
 82        0.869   1.784   0.000   2.653
 83        0.869   1.783   0.000   2.652
 84        0.867   1.779   0.000   2.646
 85        0.862   1.761   0.000   2.623
 86        0.862   1.763   0.000   2.626
 87        0.862   1.763   0.000   2.626
 88        0.861   1.759   0.000   2.621
 89        0.861   1.760   0.000   2.620
 90        0.862   1.764   0.000   2.625
 91        0.861   1.760   0.000   2.621
 92        0.862   1.765   0.000   2.627
 93        0.867   1.781   0.000   2.648
 94        0.868   1.785   0.000   2.653
 95        0.867   1.782   0.000   2.649
 96        0.870   1.786   0.000   2.656
 97        0.866   1.738   0.000   2.603
 98        0.866   1.739   0.000   2.605
 99        0.867   1.742   0.000   2.609
100        0.866   1.737   0.000   2.603
101        0.868   1.743   0.000   2.611
102        0.868   1.744   0.000   2.611
103        0.868   1.745   0.000   2.613
104        0.868   1.744   0.000   2.611
105        0.826   1.743   0.000   2.569
106        0.826   1.744   0.000   2.569
107        0.826   1.743   0.000   2.569
108        0.826   1.744   0.000   2.570
109        0.869   1.746   0.000   2.616
110        0.870   1.748   0.000   2.617
111        0.869   1.746   0.000   2.616
112        0.870   1.748   0.000   2.618
113        0.868   1.743   0.000   2.611
114        0.868   1.745   0.000   2.613
115        0.868   1.744   0.000   2.612
116        0.868   1.744   0.000   2.612
117        0.823   1.731   0.000   2.555
118        0.824   1.734   0.000   2.557
119        0.824   1.733   0.000   2.557
120        0.823   1.731   0.000   2.554
121        0.846   1.777   0.000   2.623
122        0.846   1.777   0.000   2.623
123        0.846   1.777   0.000   2.623
124        0.846   1.777   0.000   2.623
125        0.844   1.790   0.000   2.634
126        0.844   1.790   0.000   2.635
127        0.844   1.788   0.000   2.633
128        0.844   1.789   0.000   2.633
129        0.862   1.766   0.000   2.628
130        0.863   1.767   0.000   2.630
131        0.863   1.766   0.000   2.628
132        0.863   1.766   0.000   2.628
133        0.862   1.763   0.000   2.625
134        0.863   1.764   0.000   2.627
135        0.862   1.763   0.000   2.625
136        0.863   1.764   0.000   2.626
137        0.868   1.785   0.000   2.653
138        0.867   1.783   0.000   2.651
139        0.868   1.783   0.000   2.651
140        0.869   1.782   0.000   2.651
141        0.871   1.796   0.000   2.668
142        0.871   1.793   0.000   2.664
143        0.871   1.794   0.000   2.665
144        0.872   1.794   0.000   2.665
145        0.873   1.800   0.000   2.673
146        0.874   1.800   0.000   2.674
147        0.874   1.800   0.000   2.674
148        0.874   1.800   0.000   2.673
149        0.871   1.786   0.000   2.657
150        0.871   1.787   0.000   2.658
151        0.871   1.786   0.000   2.657
152        0.870   1.787   0.000   2.658
153        0.844   1.796   0.000   2.640
154        0.844   1.797   0.000   2.640
155        0.844   1.796   0.000   2.640
156        0.844   1.797   0.000   2.640
157        0.846   1.775   0.000   2.621
158        0.846   1.775   0.000   2.621
159        0.846   1.774   0.000   2.620
160        0.846   1.775   0.000   2.620
161        1.243   2.619   0.000   3.863
162        1.244   2.619   0.000   3.863
163        1.243   2.617   0.000   3.859
164        1.247   2.619   0.000   3.866
165        1.257   2.535   0.000   3.792
166        1.256   2.539   0.000   3.795
167        1.257   2.540   0.000   3.797
168        1.257   2.537   0.000   3.794
169        1.240   2.610   0.000   3.850
170        1.240   2.601   0.000   3.841
171        1.241   2.612   0.000   3.853
172        1.241   2.603   0.000   3.844
173        1.264   2.625   0.000   3.889
174        1.265   2.626   0.000   3.891
175        1.266   2.627   0.000   3.893
176        1.264   2.624   0.000   3.889
177        1.266   2.629   0.000   3.895
178        1.267   2.628   0.000   3.895
179        1.267   2.630   0.000   3.897
180        1.266   2.627   0.000   3.892
181        1.267   2.631   0.000   3.898
182        1.267   2.629   0.000   3.896
183        1.267   2.630   0.000   3.897
184        1.268   2.630   0.000   3.898
185        1.266   2.627   0.000   3.893
186        1.267   2.628   0.000   3.895
187        1.266   2.627   0.000   3.894
188        1.266   2.627   0.000   3.894
189        1.240   2.623   0.000   3.863
190        1.237   2.626   0.000   3.863
191        1.237   2.626   0.000   3.863
192        1.239   2.613   0.000   3.852
193        1.256   2.547   0.000   3.803
194        1.259   2.557   0.000   3.816
195        1.255   2.543   0.000   3.798
196        1.256   2.548   0.000   3.804
197        1.252   2.609   0.000   3.862
198        1.251   2.620   0.000   3.871
199        1.252   2.609   0.000   3.861
200        1.251   2.604   0.000   3.855
201        1.583   3.280   0.000   4.863
------------------------------------------------
tot      171.663 269.412  73.774 514.849
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.012   0.013
  2       -0.000   0.001   0.029   0.030
  3       -0.000   0.000   0.006   0.006
  4        0.000   0.001   0.015   0.015
  5        0.000  -0.000   0.002   0.001
  6       -0.001   0.009   0.459   0.467
  7        0.000   0.000   0.000   0.000
  8       -0.006   0.030   0.343   0.367
  9        0.000  -0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000   0.000
 28       -0.000  -0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30        0.000   0.000   0.000   0.000
 31        0.000  -0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34       -0.000  -0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38       -0.000   0.000   0.000  -0.000
 39        0.000   0.000   0.000   0.000
 40        0.000  -0.000   0.000   0.000
 41        0.000  -0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43        0.000  -0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45       -0.000  -0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47        0.000  -0.000   0.000   0.000
 48       -0.000   0.000   0.000  -0.000
 49        0.000   0.000   0.000   0.000
 50       -0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53       -0.000   0.000   0.000  -0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000   0.000   0.000  -0.000
 56        0.000   0.000   0.000   0.000
 57       -0.000   0.000   0.000  -0.000
 58       -0.000   0.000   0.000  -0.000
 59       -0.000   0.000   0.000  -0.000
 60       -0.000   0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.000
 62       -0.000   0.000   0.000  -0.000
 63       -0.000   0.000   0.000  -0.000
 64       -0.000   0.000   0.000  -0.000
 65       -0.000   0.000   0.000  -0.000
 66       -0.000   0.000   0.000   0.000
 67        0.000  -0.000   0.000   0.000
 68       -0.000   0.000   0.000  -0.000
 69       -0.000   0.000   0.000  -0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.001   0.000   0.001
 75        0.000   0.000   0.000   0.000
 76        0.000   0.002   0.000   0.002
 77        0.000   0.000   0.000   0.000
 78        0.001   0.001   0.000   0.002
 79        0.000   0.000   0.000   0.000
 80        0.000   0.001   0.000   0.001
 81       -0.000  -0.000   0.000  -0.000
 82        0.000   0.001   0.000   0.001
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.002   0.000   0.002
 85        0.000   0.000   0.000   0.000
 86       -0.000  -0.000   0.000  -0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92        0.000   0.001   0.000   0.001
 93        0.000   0.000   0.000   0.000
 94       -0.000  -0.000   0.000  -0.000
 95        0.000  -0.000   0.000  -0.000
 96        0.000   0.001   0.000   0.001
 97       -0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102       -0.000  -0.000   0.000  -0.000
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107        0.000   0.000   0.000   0.000
108       -0.000  -0.000   0.000  -0.000
109        0.000   0.000   0.000   0.000
110        0.000   0.001   0.000   0.001
111       -0.000  -0.000   0.000  -0.000
112        0.000   0.001   0.000   0.001
113       -0.000  -0.000   0.000  -0.000
114       -0.000  -0.000   0.000  -0.000
115       -0.000  -0.000   0.000  -0.000
116       -0.000  -0.000   0.000  -0.000
117       -0.000   0.000   0.000   0.000
118       -0.000   0.000   0.000   0.000
119       -0.000  -0.000   0.000  -0.000
120        0.000   0.000   0.000   0.000
121       -0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124       -0.000  -0.000   0.000  -0.000
125       -0.000   0.000   0.000   0.000
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.001   0.000   0.001
135        0.000   0.000   0.000   0.000
136        0.000   0.001   0.000   0.001
137        0.000   0.000   0.000   0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140        0.000   0.001   0.000   0.001
141        0.001   0.005   0.000   0.006
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146        0.001   0.003   0.000   0.005
147        0.000   0.000   0.000   0.000
148       -0.000  -0.000   0.000  -0.001
149       -0.000   0.000   0.000   0.000
150        0.000   0.003   0.000   0.003
151       -0.000  -0.000   0.000  -0.000
152        0.000   0.003   0.000   0.003
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156       -0.000   0.000   0.000  -0.000
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159       -0.000  -0.000   0.000  -0.000
160        0.000   0.000   0.000   0.000
161        0.001   0.003   0.000   0.003
162        0.001   0.003   0.000   0.003
163        0.000   0.000   0.000   0.000
164        0.016   0.049   0.000   0.065
165       -0.000  -0.000   0.000  -0.000
166        0.001  -0.000   0.000   0.001
167        0.000   0.000   0.000   0.001
168        0.001   0.001   0.000   0.002
169        0.000  -0.000   0.000  -0.000
170        0.005   0.018   0.000   0.023
171        0.000   0.000   0.000   0.000
172        0.001   0.011   0.000   0.012
173        0.000   0.000   0.000   0.000
174       -0.000  -0.000   0.000  -0.000
175       -0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178        0.000   0.000   0.000   0.000
179        0.000  -0.000   0.000  -0.000
180        0.000   0.000   0.000   0.000
181        0.000  -0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185        0.000   0.000   0.000   0.000
186        0.000   0.001   0.000   0.001
187        0.000   0.000   0.000   0.000
188        0.000   0.001   0.000   0.001
189        0.009   0.036   0.000   0.045
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000   0.001   0.000   0.001
193       -0.000  -0.000   0.000  -0.000
194        0.011   0.027   0.000   0.038
195        0.000   0.002   0.000   0.002
196        0.000   0.000   0.000   0.000
197       -0.000   0.000   0.000   0.000
198        0.002   0.011   0.000   0.013
199        0.000   0.001   0.000   0.001
200        0.001   0.009   0.000   0.010
201        0.009   0.619   0.000   0.628
------------------------------------------------
tot        0.057   0.859   0.867   1.783
 
    FORLOC:  cpu time    0.1050: real time    0.1050
    FORNL :  cpu time   18.7341: real time   18.7382
    STRESS:  cpu time   23.9332: real time   23.9391
    FORCOR:  cpu time    0.3622: real time    0.3631
    OFIELD:  cpu time    0.0010: real time    0.0011

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -15.73427

 E6    (eV) :   -11.2290
 E8    (eV) :    -4.5053
 % E8        : 28.63
    FORVDW:  cpu time    2.7146: real time    2.7695

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   844.04502   844.04502   844.04502
  Ewald   31761.53684-30175.01078 19222.88576  -418.14046   960.27399 -5489.91986
  Hartree 40680.05660-13757.35630 27699.92798  -264.27378   926.21427 -3283.10187
  E(xc)   -2913.81464 -2944.42024 -2912.23088    -0.63985     0.18112   -10.35090
  Local  -80785.66181 35144.81626-55074.10044   668.50492 -1886.17387  8584.30596
  n-local -1212.89423 -1152.66579 -1166.48547    -1.48633    -0.59283     8.46947
  augment   770.48079   784.54124   770.44254     2.11354     0.63733     6.47544
  Kinetic 10866.25433 11268.43293 10628.31852    13.89613    -0.69571   183.13099
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -11.62719   -11.89908    -8.77795    -0.03906    -0.03877    -0.95686
  -------------------------------------------------------------------------------------
  Total      -1.62430     0.48324     4.02508    -0.06488    -0.19447    -1.94762
  in kB      -0.91527     0.27230     2.26807    -0.03656    -0.10958    -1.09746
  external pressure =        0.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2843.33
      direct lattice vectors                 reciprocal lattice vectors
    10.699900000  0.000000000  0.000000000     0.093458817  0.000051708  0.003470934
    -0.009167950 16.570497464  0.000000000     0.000000000  0.060348218  0.031176086
    -0.590994602 -8.284567830 16.036615518     0.000000000  0.000000000  0.062357297

  length of vectors
    10.699900000 16.570500000 18.059799999     0.093523262  0.067925369  0.062357297


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.250E+00 -.352E+03 -.209E+02   -.308E+00 0.353E+03 0.210E+02   0.572E-01 -.951E-01 -.142E+00
   0.135E+02 0.348E+03 -.278E+02   -.133E+02 -.348E+03 0.282E+02   -.188E+00 0.121E+00 -.408E+00
   -.555E+02 0.498E+03 -.472E+03   0.551E+02 -.498E+03 0.473E+03   0.441E+00 -.135E+00 -.899E+00
   0.500E+02 -.471E+03 0.449E+03   -.498E+02 0.471E+03 -.450E+03   -.229E+00 -.132E-01 0.875E+00
   -.622E+02 -.519E+03 -.462E+03   0.620E+02 0.519E+03 0.463E+03   0.220E+00 0.135E+00 -.832E+00
   0.226E+03 0.457E+03 0.448E+03   -.223E+03 -.459E+03 -.448E+03   -.298E+01 0.219E+01 -.196E+00
   0.697E+00 -.118E+04 0.103E+02   -.598E+00 0.118E+04 -.104E+02   -.101E+00 -.769E+00 0.740E-01
   -.146E+03 0.117E+04 -.171E+03   0.143E+03 -.117E+04 0.168E+03   0.278E+01 -.669E-01 0.367E+01
   0.496E+02 -.242E+02 -.465E+02   -.549E+02 0.264E+02 0.469E+02   0.539E+01 -.228E+01 -.345E+00
   -.450E+02 0.146E+02 0.500E+02   0.505E+02 -.168E+02 -.505E+02   -.550E+01 0.214E+01 0.484E+00
   0.501E+02 0.227E+02 -.454E+02   -.555E+02 -.250E+02 0.457E+02   0.541E+01 0.224E+01 -.330E+00
   -.532E+02 -.167E+02 0.439E+02   0.588E+02 0.184E+02 -.439E+02   -.561E+01 -.170E+01 0.422E-01
   -.639E+02 0.671E+02 -.206E+02   0.692E+02 -.695E+02 0.206E+02   -.531E+01 0.237E+01 -.233E-01
   0.636E+02 -.686E+02 0.219E+02   -.689E+02 0.710E+02 -.218E+02   0.535E+01 -.231E+01 -.608E-01
   -.636E+02 -.660E+02 -.203E+02   0.689E+02 0.683E+02 0.203E+02   -.534E+01 -.231E+01 -.415E-01
   0.630E+02 0.582E+02 0.350E+02   -.684E+02 -.603E+02 -.351E+02   0.547E+01 0.211E+01 0.178E+00
   -.780E+01 -.615E+02 -.578E+02   0.617E+01 0.666E+02 0.592E+02   0.164E+01 -.512E+01 -.137E+01
   0.706E+01 0.599E+02 0.591E+02   -.538E+01 -.650E+02 -.605E+02   -.169E+01 0.510E+01 0.140E+01
   0.815E+01 -.629E+02 0.611E+02   -.658E+01 0.681E+02 -.626E+02   -.159E+01 -.511E+01 0.143E+01
   -.758E+01 0.638E+02 -.571E+02   0.597E+01 -.689E+02 0.584E+02   0.162E+01 0.512E+01 -.137E+01
   -.489E+02 -.124E+02 -.759E+02   0.511E+02 0.100E+02 0.804E+02   -.224E+01 0.239E+01 -.454E+01
   0.487E+02 0.107E+02 0.768E+02   -.510E+02 -.831E+01 -.813E+02   0.230E+01 -.239E+01 0.450E+01
   0.486E+02 -.123E+02 0.763E+02   -.508E+02 0.988E+01 -.808E+02   0.223E+01 0.247E+01 0.450E+01
   -.473E+02 0.154E+02 -.730E+02   0.495E+02 -.130E+02 0.775E+02   -.222E+01 -.241E+01 -.456E+01
   -.575E+02 -.168E+02 0.490E+01   0.615E+02 0.172E+02 -.889E+01   -.392E+01 -.479E+00 0.398E+01
   0.572E+02 0.159E+02 -.421E+01   -.611E+02 -.164E+02 0.821E+01   0.389E+01 0.539E+00 -.400E+01
   0.581E+02 -.165E+02 -.193E+01   -.620E+02 0.170E+02 0.592E+01   0.391E+01 -.494E+00 -.400E+01
   -.578E+02 0.180E+02 0.606E+01   0.618E+02 -.184E+02 -.100E+02   -.394E+01 0.464E+00 0.395E+01
   -.454E+02 0.167E+02 -.290E+02   0.486E+02 -.187E+02 0.332E+02   -.314E+01 0.197E+01 -.423E+01
   0.456E+02 -.185E+02 0.300E+02   -.488E+02 0.204E+02 -.342E+02   0.325E+01 -.194E+01 0.417E+01
   0.450E+02 0.190E+02 0.288E+02   -.481E+02 -.211E+02 -.330E+02   0.315E+01 0.207E+01 0.417E+01
   -.434E+02 -.160E+02 -.259E+02   0.464E+02 0.180E+02 0.302E+02   -.307E+01 -.199E+01 -.428E+01
   -.126E+02 -.496E+02 -.221E+02   0.164E+02 0.536E+02 0.231E+02   -.386E+01 -.395E+01 -.919E+00
   0.131E+02 0.468E+02 0.239E+02   -.170E+02 -.507E+02 -.248E+02   0.392E+01 0.387E+01 0.974E+00
   -.136E+02 0.482E+02 -.226E+02   0.175E+02 -.520E+02 0.237E+02   -.394E+01 0.384E+01 -.105E+01
   0.142E+02 -.472E+02 0.252E+02   -.181E+02 0.510E+02 -.263E+02   0.393E+01 -.385E+01 0.105E+01
   0.398E+02 -.167E+02 -.477E+02   -.428E+02 0.160E+02 0.524E+02   0.308E+01 0.721E+00 -.470E+01
   -.405E+02 0.157E+02 0.483E+02   0.436E+02 -.151E+02 -.529E+02   -.317E+01 -.642E+00 0.464E+01
   0.410E+02 0.165E+02 -.462E+02   -.442E+02 -.158E+02 0.508E+02   0.316E+01 -.732E+00 -.462E+01
   -.415E+02 -.147E+02 0.488E+02   0.448E+02 0.141E+02 -.534E+02   -.325E+01 0.640E+00 0.458E+01
   -.702E+02 0.105E+03 0.397E+01   0.754E+02 -.108E+03 -.368E+01   -.524E+01 0.256E+01 -.296E+00
   0.701E+02 -.104E+03 -.394E+01   -.754E+02 0.107E+03 0.349E+01   0.528E+01 -.244E+01 0.445E+00
   -.687E+02 -.107E+03 0.548E+01   0.740E+02 0.110E+03 -.516E+01   -.523E+01 -.257E+01 -.325E+00
   0.613E+02 0.110E+03 0.909E+00   -.667E+02 -.112E+03 -.136E+01   0.540E+01 0.235E+01 0.454E+00
   -.622E+02 -.606E+02 0.239E+02   0.676E+02 0.584E+02 -.237E+02   -.542E+01 0.226E+01 -.151E+00
   0.612E+02 0.510E+02 -.307E+02   -.666E+02 -.485E+02 0.307E+02   0.534E+01 -.242E+01 -.173E-01
   0.593E+02 -.539E+02 -.289E+02   -.646E+02 0.515E+02 0.289E+02   0.535E+01 0.244E+01 0.490E-02
   -.542E+02 0.560E+02 0.254E+02   0.596E+02 -.537E+02 -.253E+02   -.540E+01 -.232E+01 -.119E+00
   -.328E+02 0.394E+02 -.431E+01   0.340E+02 -.433E+02 0.825E+01   -.112E+01 0.390E+01 -.395E+01
   0.326E+02 -.404E+02 0.820E+01   -.336E+02 0.442E+02 -.122E+02   0.106E+01 -.386E+01 0.400E+01
   0.319E+02 0.415E+02 0.817E+01   -.329E+02 -.453E+02 -.122E+02   0.104E+01 0.388E+01 0.398E+01
   -.321E+02 -.407E+02 -.602E+01   0.332E+02 0.446E+02 0.100E+02   -.109E+01 -.385E+01 -.399E+01
   -.460E+02 -.242E+02 0.772E+01   0.482E+02 0.291E+02 -.611E+01   -.226E+01 -.483E+01 -.161E+01
   0.455E+02 0.231E+02 -.608E+01   -.477E+02 -.279E+02 0.450E+01   0.224E+01 0.485E+01 0.159E+01
   0.459E+02 -.227E+02 -.507E+01   -.482E+02 0.275E+02 0.346E+01   0.226E+01 -.483E+01 0.162E+01
   -.460E+02 0.228E+02 0.845E+01   0.483E+02 -.277E+02 -.689E+01   -.230E+01 0.483E+01 -.157E+01
   -.489E+02 0.291E+02 0.800E+02   0.514E+02 -.303E+02 -.849E+02   -.244E+01 0.121E+01 0.492E+01
   0.492E+02 -.296E+02 -.778E+02   -.517E+02 0.308E+02 0.827E+02   0.251E+01 -.126E+01 -.487E+01
   0.487E+02 0.312E+02 -.770E+02   -.513E+02 -.324E+02 0.819E+02   0.251E+01 0.123E+01 -.488E+01
   -.485E+02 -.309E+02 0.800E+02   0.509E+02 0.322E+02 -.849E+02   -.244E+01 -.128E+01 0.490E+01
   0.193E+02 -.388E+02 -.972E+02   -.220E+02 0.400E+02 0.102E+03   0.267E+01 -.111E+01 -.476E+01
   -.188E+02 0.390E+02 0.992E+02   0.214E+02 -.401E+02 -.104E+03   -.264E+01 0.105E+01 0.479E+01
   -.185E+02 -.417E+02 0.987E+02   0.211E+02 0.429E+02 -.104E+03   -.261E+01 -.118E+01 0.477E+01
   0.188E+02 0.414E+02 -.974E+02   -.215E+02 -.426E+02 0.102E+03   0.267E+01 0.114E+01 -.475E+01
   -.509E+02 -.328E+02 -.614E+02   0.564E+02 0.326E+02 0.626E+02   -.544E+01 0.188E+00 -.112E+01
   0.505E+02 0.323E+02 0.629E+02   -.559E+02 -.321E+02 -.640E+02   0.545E+01 -.173E+00 0.108E+01
   0.513E+02 -.349E+02 0.629E+02   -.568E+02 0.347E+02 -.640E+02   0.545E+01 0.241E+00 0.107E+01
   -.509E+02 0.345E+02 -.616E+02   0.563E+02 -.343E+02 0.627E+02   -.544E+01 -.221E+00 -.114E+01
   -.153E+00 -.592E+02 -.812E+01   -.671E+00 0.634E+02 0.454E+01   0.828E+00 -.424E+01 0.358E+01
   -.180E+00 0.595E+02 0.110E+02   0.105E+01 -.637E+02 -.748E+01   -.875E+00 0.427E+01 -.355E+01
   -.821E+00 0.604E+02 -.830E+01   0.347E-01 -.646E+02 0.470E+01   0.792E+00 0.423E+01 0.360E+01
   0.918E+00 -.606E+02 0.102E+02   -.117E+00 0.648E+02 -.661E+01   -.801E+00 -.421E+01 -.362E+01
   -.738E+02 0.140E+03 -.216E+03   0.728E+02 -.141E+03 0.220E+03   0.914E+00 0.113E+01 -.386E+01
   0.675E+02 -.144E+03 0.214E+03   -.665E+02 0.145E+03 -.218E+03   -.988E+00 -.130E+01 0.388E+01
   -.700E+02 -.144E+03 -.214E+03   0.690E+02 0.145E+03 0.218E+03   0.913E+00 -.119E+01 -.389E+01
   0.417E+02 0.786E+02 0.243E+03   -.405E+02 -.804E+02 -.247E+03   -.120E+01 0.184E+01 0.373E+01
   0.419E+02 0.480E+01 -.233E+03   -.423E+02 -.619E+01 0.237E+03   0.418E+00 0.140E+01 -.364E+01
   -.394E+02 -.217E+02 0.224E+03   0.398E+02 0.233E+02 -.227E+03   -.452E+00 -.158E+01 0.368E+01
   0.465E+02 -.144E+02 -.229E+03   -.468E+02 0.159E+02 0.233E+03   0.417E+00 -.145E+01 -.368E+01
   -.673E+02 -.353E+01 0.229E+03   0.678E+02 0.196E+01 -.233E+03   -.516E+00 0.159E+01 0.362E+01
   0.108E+03 -.528E+02 -.158E+03   -.111E+03 0.535E+02 0.160E+03   0.283E+01 -.706E+00 -.125E+01
   -.980E+02 0.295E+02 0.160E+03   0.101E+03 -.302E+02 -.162E+03   -.303E+01 0.652E+00 0.132E+01
   0.111E+03 0.475E+02 -.153E+03   -.114E+03 -.481E+02 0.155E+03   0.287E+01 0.663E+00 -.126E+01
   -.122E+03 -.398E+02 0.153E+03   0.125E+03 0.402E+02 -.154E+03   -.295E+01 -.360E+00 0.110E+01
   0.163E+02 -.111E+02 -.675E+02   -.147E+02 0.113E+02 0.647E+02   -.153E+01 -.218E+00 0.278E+01
   -.138E+02 -.127E+01 0.723E+02   0.122E+02 0.103E+01 -.695E+02   0.152E+01 0.253E+00 -.279E+01
   0.171E+02 0.102E+02 -.635E+02   -.155E+02 -.104E+02 0.607E+02   -.153E+01 0.195E+00 0.277E+01
   -.269E+02 -.927E+01 0.721E+02   0.253E+02 0.963E+01 -.694E+02   0.159E+01 -.362E+00 -.273E+01
   -.776E+02 0.660E+02 -.410E+02   0.767E+02 -.645E+02 0.385E+02   0.885E+00 -.149E+01 0.252E+01
   0.775E+02 -.733E+02 0.448E+02   -.766E+02 0.718E+02 -.423E+02   -.908E+00 0.151E+01 -.246E+01
   -.764E+02 -.645E+02 -.381E+02   0.755E+02 0.630E+02 0.356E+02   0.884E+00 0.146E+01 0.251E+01
   0.648E+02 0.559E+02 0.595E+02   -.639E+02 -.544E+02 -.569E+02   -.871E+00 -.156E+01 -.256E+01
   -.161E+03 0.179E+03 -.105E+03   0.163E+03 -.181E+03 0.106E+03   -.214E+01 0.164E+01 -.115E+01
   0.159E+03 -.185E+03 0.107E+03   -.161E+03 0.187E+03 -.109E+03   0.219E+01 -.169E+01 0.113E+01
   -.159E+03 -.178E+03 -.103E+03   0.161E+03 0.180E+03 0.104E+03   -.216E+01 -.163E+01 -.118E+01
   0.143E+03 0.143E+03 0.145E+03   -.146E+03 -.145E+03 -.146E+03   0.237E+01 0.174E+01 0.112E+01
   -.410E+02 0.174E+02 -.750E+02   0.397E+02 -.181E+02 0.786E+02   0.136E+01 0.606E+00 -.367E+01
   0.415E+02 -.225E+02 0.800E+02   -.402E+02 0.231E+02 -.837E+02   -.130E+01 -.638E+00 0.370E+01
   0.370E+02 0.189E+02 0.855E+02   -.355E+02 -.196E+02 -.892E+02   -.144E+01 0.739E+00 0.363E+01
   -.416E+02 -.121E+02 -.729E+02   0.403E+02 0.127E+02 0.766E+02   0.131E+01 -.604E+00 -.372E+01
   0.163E+02 -.186E+02 -.987E+02   -.157E+02 0.172E+02 0.102E+03   -.585E+00 0.147E+01 -.353E+01
   -.143E+02 0.142E+02 0.106E+03   0.136E+02 -.128E+02 -.110E+03   0.635E+00 -.143E+01 0.354E+01
   0.149E+02 0.235E+02 -.968E+02   -.143E+02 -.221E+02 0.100E+03   -.608E+00 -.142E+01 -.359E+01
   -.215E+02 -.154E+02 0.104E+03   0.209E+02 0.140E+02 -.108E+03   0.573E+00 0.145E+01 0.349E+01
   0.532E+02 -.105E+03 -.113E+03   -.552E+02 0.106E+03 0.113E+03   0.198E+01 -.585E+00 0.190E+00
   -.521E+02 0.103E+03 0.121E+03   0.540E+02 -.104E+03 -.120E+03   -.200E+01 0.583E+00 -.151E+00
   -.551E+02 -.107E+03 0.119E+03   0.572E+02 0.107E+03 -.119E+03   -.204E+01 -.503E+00 -.210E+00
   0.520E+02 0.112E+03 -.112E+03   -.540E+02 -.112E+03 0.111E+03   0.199E+01 0.545E+00 0.152E+00
   0.800E+01 -.125E+03 -.619E+02   -.619E+01 0.127E+03 0.586E+02   -.181E+01 -.129E+01 0.324E+01
   -.552E+01 0.123E+03 0.671E+02   0.373E+01 -.124E+03 -.638E+02   0.179E+01 0.133E+01 -.323E+01
   -.771E+01 -.127E+03 0.661E+02   0.592E+01 0.128E+03 -.629E+02   0.179E+01 -.123E+01 -.326E+01
   0.648E+01 0.131E+03 -.597E+02   -.463E+01 -.132E+03 0.566E+02   -.185E+01 0.125E+01 0.316E+01
   -.587E+02 -.105E+03 -.335E+02   0.587E+02 0.108E+03 0.302E+02   -.104E-01 -.221E+01 0.337E+01
   0.596E+02 0.996E+02 0.372E+02   -.596E+02 -.102E+03 -.339E+02   0.177E-01 0.229E+01 -.332E+01
   0.581E+02 -.104E+03 0.377E+02   -.582E+02 0.107E+03 -.344E+02   0.363E-01 -.224E+01 -.335E+01
   -.564E+02 0.110E+03 -.292E+02   0.565E+02 -.112E+03 0.259E+02   -.468E-01 0.221E+01 0.333E+01
   -.944E+02 -.216E+02 -.504E+02   0.956E+02 0.205E+02 0.501E+02   -.126E+01 0.112E+01 0.226E+00
   0.953E+02 0.155E+02 0.549E+02   -.966E+02 -.143E+02 -.546E+02   0.129E+01 -.119E+01 -.245E+00
   0.939E+02 -.199E+02 0.590E+02   -.952E+02 0.188E+02 -.588E+02   0.127E+01 0.109E+01 -.211E+00
   -.930E+02 0.265E+02 -.458E+02   0.942E+02 -.254E+02 0.456E+02   -.129E+01 -.113E+01 0.171E+00
   -.151E+03 -.115E+03 -.157E+03   0.152E+03 0.115E+03 0.157E+03   -.916E+00 -.148E+00 -.205E+00
   0.149E+03 0.109E+03 0.161E+03   -.150E+03 -.109E+03 -.162E+03   0.897E+00 0.160E+00 0.198E+00
   0.151E+03 -.116E+03 0.167E+03   -.152E+03 0.116E+03 -.167E+03   0.948E+00 -.105E+00 0.157E+00
   -.149E+03 0.123E+03 -.151E+03   0.150E+03 -.123E+03 0.151E+03   -.966E+00 0.785E-01 -.324E+00
   -.984E+02 0.946E+02 0.438E+02   0.992E+02 -.957E+02 -.442E+02   -.826E+00 0.107E+01 0.351E+00
   0.988E+02 -.101E+03 -.397E+02   -.997E+02 0.103E+03 0.401E+02   0.854E+00 -.111E+01 -.383E+00
   0.978E+02 0.998E+02 -.395E+02   -.986E+02 -.101E+03 0.399E+02   0.810E+00 0.110E+01 -.394E+00
   -.961E+02 -.924E+02 0.505E+02   0.969E+02 0.934E+02 -.508E+02   -.820E+00 -.109E+01 0.323E+00
   -.677E+02 -.197E+03 -.426E+02   0.659E+02 0.197E+03 0.450E+02   0.180E+01 0.635E+00 -.239E+01
   0.716E+02 0.182E+03 0.334E+02   -.698E+02 -.181E+03 -.357E+02   -.179E+01 -.670E+00 0.235E+01
   0.688E+02 -.190E+03 0.384E+02   -.670E+02 0.189E+03 -.408E+02   -.178E+01 0.649E+00 0.238E+01
   -.638E+02 0.194E+03 -.379E+02   0.619E+02 -.194E+03 0.403E+02   0.184E+01 -.581E+00 -.238E+01
   0.429E+02 -.232E+03 -.743E+02   -.424E+02 0.230E+03 0.766E+02   -.525E+00 0.197E+01 -.233E+01
   -.376E+02 0.227E+03 0.695E+02   0.371E+02 -.225E+03 -.718E+02   0.522E+00 -.204E+01 0.228E+01
   -.388E+02 -.235E+03 0.751E+02   0.383E+02 0.233E+03 -.774E+02   0.544E+00 0.198E+01 0.231E+01
   0.362E+02 0.235E+03 -.690E+02   -.358E+02 -.233E+03 0.714E+02   -.411E+00 -.201E+01 -.240E+01
   -.140E+03 0.367E+03 0.883E+01   0.142E+03 -.369E+03 -.750E+01   -.218E+01 0.178E+01 -.134E+01
   0.142E+03 -.367E+03 -.174E+02   -.144E+03 0.369E+03 0.160E+02   0.212E+01 -.174E+01 0.136E+01
   -.136E+03 -.375E+03 0.203E+02   0.139E+03 0.377E+03 -.190E+02   -.212E+01 -.180E+01 -.133E+01
   0.117E+03 0.375E+03 -.976E+01   -.120E+03 -.377E+03 0.840E+01   0.262E+01 0.192E+01 0.137E+01
   -.231E+02 0.403E+03 -.774E+02   0.217E+02 -.405E+03 0.811E+02   0.137E+01 0.201E+01 -.375E+01
   0.270E+02 -.406E+03 0.494E+02   -.256E+02 0.408E+03 -.532E+02   -.135E+01 -.176E+01 0.376E+01
   -.209E+02 -.413E+03 -.490E+02   0.195E+02 0.415E+03 0.527E+02   0.131E+01 -.177E+01 -.377E+01
   0.287E+01 0.406E+03 0.427E+02   -.161E+01 -.407E+03 -.465E+02   -.122E+01 0.173E+01 0.381E+01
   -.880E+02 -.342E+03 0.669E+02   0.887E+02 0.344E+03 -.702E+02   -.743E+00 -.182E+01 0.335E+01
   0.100E+03 0.324E+03 -.986E+02   -.101E+03 -.327E+03 0.102E+03   0.726E+00 0.206E+01 -.347E+01
   0.929E+02 -.336E+03 -.782E+02   -.935E+02 0.337E+03 0.815E+02   0.744E+00 -.189E+01 -.340E+01
   -.934E+02 0.335E+03 0.664E+02   0.940E+02 -.337E+03 -.698E+02   -.723E+00 0.195E+01 0.345E+01
   -.157E+03 -.251E+03 0.397E+02   0.160E+03 0.251E+03 -.407E+02   -.289E+01 0.675E+00 0.995E+00
   0.164E+03 0.223E+03 -.636E+02   -.167E+03 -.222E+03 0.647E+02   0.290E+01 -.685E+00 -.110E+01
   0.157E+03 -.233E+03 -.539E+02   -.160E+03 0.233E+03 0.549E+02   0.293E+01 0.746E+00 -.109E+01
   -.148E+03 0.238E+03 0.442E+02   0.151E+03 -.238E+03 -.452E+02   -.292E+01 -.662E+00 0.104E+01
   -.161E+03 0.669E+02 0.106E+03   0.162E+03 -.672E+02 -.106E+03   -.133E+01 0.356E+00 -.259E+00
   0.161E+03 -.702E+02 -.962E+02   -.162E+03 0.706E+02 0.959E+02   0.132E+01 -.388E+00 0.268E+00
   0.160E+03 0.748E+02 -.941E+02   -.161E+03 -.752E+02 0.939E+02   0.132E+01 0.365E+00 0.238E+00
   -.160E+03 -.722E+02 0.105E+03   0.161E+03 0.725E+02 -.105E+03   -.134E+01 -.300E+00 -.253E+00
   -.311E+02 -.176E+03 -.209E+03   0.310E+02 0.177E+03 0.209E+03   0.127E+00 -.856E+00 -.168E+00
   0.315E+02 0.176E+03 0.217E+03   -.313E+02 -.176E+03 -.217E+03   -.109E+00 0.837E+00 0.146E+00
   0.323E+02 -.184E+03 0.216E+03   -.322E+02 0.184E+03 -.216E+03   -.140E+00 -.793E+00 0.130E+00
   -.328E+02 0.183E+03 -.209E+03   0.326E+02 -.184E+03 0.209E+03   0.114E+00 0.783E+00 -.136E+00
   -.112E+03 0.207E+03 -.240E+03   0.136E+03 -.215E+03 0.234E+03   -.236E+02 0.822E+01 0.616E+01
   0.105E+03 -.189E+03 0.235E+03   -.129E+03 0.196E+03 -.229E+03   0.237E+02 -.758E+01 -.604E+01
   -.110E+03 -.208E+03 -.242E+03   0.133E+03 0.216E+03 0.236E+03   -.237E+02 -.759E+01 0.599E+01
   0.113E+03 0.810E+01 0.264E+03   -.139E+03 -.966E+01 -.261E+03   0.262E+02 0.155E+01 -.278E+01
   -.317E+01 -.304E+02 -.944E+02   0.592E+01 0.390E+02 0.675E+02   -.276E+01 -.860E+01 0.270E+02
   -.112E+02 0.428E+02 0.822E+02   0.804E+01 -.526E+02 -.554E+02   0.319E+01 0.986E+01 -.269E+02
   0.370E+01 0.123E+02 -.972E+02   -.865E+00 -.210E+02 0.705E+02   -.285E+01 0.876E+01 0.268E+02
   -.155E+02 -.949E+02 0.833E+02   0.123E+02 0.104E+03 -.563E+02   0.326E+01 -.899E+01 -.272E+02
   0.868E+02 -.103E+03 -.245E+03   -.109E+03 0.115E+03 0.239E+03   0.224E+02 -.120E+02 0.578E+01
   -.886E+02 0.798E+02 0.213E+03   0.111E+03 -.918E+02 -.208E+03   -.228E+02 0.119E+02 -.575E+01
   0.968E+02 0.824E+02 -.247E+03   -.119E+03 -.940E+02 0.241E+03   0.226E+02 0.116E+02 0.574E+01
   -.115E+03 -.926E+02 0.223E+03   0.138E+03 0.101E+03 -.216E+03   -.235E+02 -.814E+01 -.776E+01
   -.232E+03 0.130E+03 0.103E+01   0.262E+03 -.144E+03 -.323E+01   -.295E+02 0.146E+02 0.218E+01
   0.233E+03 -.137E+03 0.251E+01   -.262E+03 0.152E+03 0.911E-01   0.296E+02 -.145E+02 -.258E+01
   0.230E+03 0.119E+03 0.233E+02   -.261E+03 -.132E+03 -.216E+02   0.304E+02 0.130E+02 -.170E+01
   -.232E+03 -.125E+03 0.295E+01   0.262E+03 0.139E+03 -.507E+01   -.296E+02 -.145E+02 0.210E+01
   0.178E+03 -.113E+03 -.731E+02   -.208E+03 0.128E+03 0.730E+02   0.297E+02 -.148E+02 0.820E-01
   -.176E+03 0.992E+02 0.854E+02   0.206E+03 -.114E+03 -.856E+02   -.300E+02 0.145E+02 0.216E+00
   0.178E+03 0.114E+03 -.689E+02   -.208E+03 -.129E+03 0.687E+02   0.299E+02 0.147E+02 0.179E+00
   -.188E+03 -.991E+02 0.753E+02   0.219E+03 0.112E+03 -.746E+02   -.305E+02 -.130E+02 -.739E+00
   -.214E+03 0.276E+03 0.148E+03   0.244E+03 -.291E+03 -.149E+03   -.301E+02 0.146E+02 0.103E+01
   0.218E+03 -.276E+03 -.142E+03   -.249E+03 0.291E+03 0.142E+03   0.302E+02 -.143E+02 -.297E+00
   -.215E+03 -.283E+03 0.148E+03   0.245E+03 0.297E+03 -.149E+03   -.300E+02 -.146E+02 0.756E+00
   0.213E+03 0.284E+03 -.135E+03   -.243E+03 -.299E+03 0.135E+03   0.301E+02 0.145E+02 -.257E+00
   -.237E+03 -.890E+02 -.714E+02   0.266E+03 0.736E+02 0.728E+02   -.293E+02 0.154E+02 -.139E+01
   0.237E+03 0.696E+02 0.645E+02   -.267E+03 -.537E+02 -.650E+02   0.292E+02 -.159E+02 0.522E+00
   0.235E+03 -.795E+02 0.677E+02   -.264E+03 0.637E+02 -.686E+02   0.292E+02 0.158E+02 0.891E+00
   -.225E+03 0.872E+02 -.615E+02   0.254E+03 -.713E+02 0.629E+02   -.292E+02 -.159E+02 -.136E+01
   -.673E+02 0.523E+03 -.893E+02   0.900E+02 -.529E+03 0.852E+02   -.228E+02 0.642E+01 0.415E+01
   0.552E+02 -.544E+03 -.123E+02   -.765E+02 0.550E+03 0.167E+02   0.214E+02 -.657E+01 -.447E+01
   -.493E+02 -.557E+03 0.221E+02   0.704E+02 0.564E+03 -.272E+02   -.212E+02 -.743E+01 0.511E+01
   0.355E+02 0.541E+03 -.620E+02   -.579E+02 -.548E+03 0.672E+02   0.225E+02 0.779E+01 -.521E+01
   -.129E+02 -.367E+03 -.151E+03   0.595E+01 0.354E+03 0.175E+03   0.695E+01 0.131E+02 -.242E+02
   0.507E+02 0.286E+03 0.815E+02   -.436E+02 -.272E+03 -.106E+03   -.711E+01 -.141E+02 0.242E+02
   -.727E+01 0.369E+03 -.167E+03   0.111E+00 -.356E+03 0.191E+03   0.719E+01 -.129E+02 -.241E+02
   0.166E+02 -.369E+03 0.155E+03   -.987E+01 0.356E+03 -.179E+03   -.677E+01 0.131E+02 0.243E+02
   -.129E+03 -.361E+03 -.191E+02   0.153E+03 0.347E+03 0.268E+02   -.248E+02 0.138E+02 -.765E+01
   0.145E+03 0.324E+03 -.341E+02   -.170E+03 -.310E+03 0.279E+02   0.248E+02 -.141E+02 0.625E+01
   0.129E+03 -.344E+03 0.371E+00   -.154E+03 0.330E+03 -.700E+01   0.242E+02 0.148E+02 0.664E+01
   -.129E+03 0.351E+03 -.219E+02   0.153E+03 -.337E+03 0.294E+02   -.236E+02 -.139E+02 -.751E+01
   0.655E+02 0.748E+03 0.317E+03   -.646E+02 -.760E+03 -.329E+03   -.855E+00 0.122E+02 0.119E+02
 -----------------------------------------------------------------------------------------------
   -.218E+01 -.136E+02 -.108E+02   -.654E-12 -.227E-12 -.966E-12   0.218E+01 0.136E+02 0.108E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.06908     -7.66009     16.00698        -0.001565     -0.001782     -0.001158
      7.95783     15.90797      0.03898         0.003810     -0.001309      0.004794
      4.86665     15.63597      1.71002        -0.001697     -0.001929     -0.004150
      5.25571      9.14570     14.32065         0.002609      0.001260      0.000930
     10.21787      0.96463      1.71857        -0.001302     -0.000158     -0.004807
     -0.08576      6.94619     14.19317         0.013701      0.009861      0.006052
      7.42473     -5.46164     15.99541        -0.000826     -0.000008     -0.001342
      1.89127      5.40364     15.76058         0.007687      0.006108      0.025748
     10.13090     -0.26910      4.82506        -0.001762      0.001163     -0.004430
      0.03101      8.55205     11.22206         0.002485      0.004181      0.004265
      4.75701      0.33445      4.83074        -0.003159     -0.000580     -0.003712
      5.40303      7.84754     11.23775        -0.001595      0.001458     -0.002043
      4.09388     -2.28416      4.71747        -0.003796      0.001160     -0.003005
      6.04590     10.49302     11.39761        -0.000722     -0.002774      0.002269
      9.44309      2.29940      4.73818        -0.003344      0.001624     -0.000784
      0.57409      6.27403     11.12305         0.002008     -0.000595      0.000977
      3.44445     -1.39820     10.10460         0.003877      0.003245     -0.003655
      6.66144      9.65202      6.00046        -0.001066     -0.002745      0.000788
      1.31993      6.86083      5.85290        -0.003971     -0.001370     -0.003801
      8.79173      1.41722     10.13401         0.002855     -0.001001     -0.004095
      4.22618     -2.87537     10.72763         0.004638      0.003759     -0.004201
      5.85892     11.12378      5.39044        -0.002399     -0.002785      0.002734
      0.55096      5.36744      5.25039        -0.003099     -0.001263     -0.002028
      9.56412      2.89865     10.75925         0.002877     -0.002674     -0.003278
      4.55610     -2.31164      9.05891         0.001858      0.002962     -0.004236
      5.54597     10.54743      7.05757        -0.000412     -0.003709      0.000596
      0.21961      5.95032      6.91252        -0.003762      0.001111     -0.002879
      9.90462      2.33436      9.09279         0.001449     -0.001095     -0.003266
      3.87107     -5.03297      9.74253        -0.000397     -0.001073     -0.005325
      6.18402     -3.30055      6.39979        -0.003918      0.001560      0.005840
      0.91415      3.23082      6.28579         0.002306     -0.004489      0.001464
      9.19858      5.05367      9.77465        -0.001253      0.003825     -0.003194
      7.58966     -2.90606      7.39879        -0.002207      0.002536      0.002086
      2.46567     11.16565      8.71997        -0.002368     -0.001643     -0.000625
      2.31621      2.88584      7.31053         0.002290     -0.000905      0.000743
      7.81551      5.41599      8.72928        -0.002590      0.003322     -0.002132
      6.22046     -3.80350      8.11615         0.002701      0.001228      0.005463
      3.86431     12.03322      8.02305        -0.003862     -0.003019     -0.005823
      0.91613      3.76484      7.99317         0.002276     -0.003819      0.001086
      9.23042      4.55298      8.05724        -0.002495      0.004945     -0.004353
      1.55598     12.06014      2.81304         0.001251     -0.001351      0.003456
      8.49051     -3.76806     13.26223        -0.001520      0.002555     -0.001863
      6.94966      4.55039      2.66947         0.001567      0.000845     -0.001841
      3.10105      3.77088     13.25985        -0.000571     -0.000101     -0.001274
      2.44951     -5.78451     13.49773        -0.002231      0.003491     -0.000004
      7.64098     14.20095      2.71734        -0.002138     -0.005680      0.002185
      2.34965      2.38738      2.55716        -0.000904      0.000985      0.000147
      7.74338      5.83534     13.49006         0.002767     -0.001998      0.001259
      1.09815      9.08337      7.57373         0.002001     -0.004043      0.002455
      9.00688     -0.82391      8.46895        -0.002955      0.005750     -0.001290
      3.66076      0.81340      8.48394        -0.002555     -0.003467      0.000229
      6.49425      7.43468      7.50430         0.002277     -0.000561      0.002570
      1.31014     10.80257      7.15037         0.005545     -0.007786      0.000233
      8.78773     -2.53822      8.90807        -0.004472      0.009282      0.001167
      3.43357      2.52854      8.91311        -0.007693     -0.006059      0.002018
      6.71953      5.72348      7.06130         0.003866      0.002112     -0.001750
      1.34881      9.59231      5.86756         0.002771     -0.006955      0.001071
      8.73356     -1.31476     10.17709        -0.002286      0.006513      0.000598
      3.38323      1.31298     10.18960        -0.001047     -0.006137      0.000459
      6.75036      6.94896      5.79216         0.003364      0.004113      0.001851
      0.04119     -0.18685     10.99064         0.005226      0.006725     -0.000608
     10.04251      8.46410      5.07455        -0.005104     -0.005961      0.000896
      4.72650      8.08524      5.01642        -0.001182      0.004817     -0.001865
      5.39603      0.18140     10.99549         0.006315     -0.004255     -0.002534
      1.64558     -0.45640     10.26765         0.003989      0.004044     -0.001796
      8.44276      8.72112      5.81127        -0.002583     -0.001933      0.005027
      3.13121      7.79028      5.75086         0.000197      0.005103     -0.000792
      7.00072      0.46392     10.27790         0.003471     -0.000843     -0.002482
      0.40704      0.42602      9.34807         0.004447      0.006455     -0.000356
      9.69198      7.83736      6.71507        -0.004300     -0.004330      0.002026
      5.76992     -0.42207      9.35117         0.005528     -0.003538     -0.000747
      4.36640      8.67707      6.66874         0.000075      0.004108     -0.002039
      2.56247     -1.15556      3.64195        -0.000934      0.000333     -0.003609
      7.59428      9.35672     12.43491         0.002115     -0.003060      0.005455
      7.90179      1.19041      3.65714        -0.002689     -0.004146     -0.006512
      2.12511      7.34434     12.22685        -0.005143      0.004216      0.007151
      1.24724     -0.59752      3.65289        -0.004851      0.001653     -0.007273
      8.91462      8.80763     12.41763        -0.004992      0.002934      0.005903
      6.57809      0.64988      3.66491        -0.005149      0.000501     -0.007187
      3.49570      7.73157     12.30316         0.002514     -0.000578      0.006178
      0.43062     -0.69786      4.77280        -0.007110      0.002725     -0.007092
      9.72439      8.95316     11.29776         0.005761     -0.003337      0.012772
      5.75991      0.75559      4.78126        -0.005756     -0.004187     -0.008236
      4.36232      7.52702     11.23451         0.006844      0.003843      0.005108
      0.96714     -1.35074      5.89817         0.006211      0.000347      0.004483
      9.17073      9.61205     10.18478        -0.001300      0.000062     -0.000965
      6.30493      1.39322      5.90974         0.004023      0.006478      0.007911
      3.81978      6.91913     10.08503        -0.004376      0.001280      0.003650
      2.28882     -1.94750      5.87351        -0.005020      0.002043     -0.006731
      7.84517     10.19350     10.22278         0.003739      0.002236      0.002132
      7.63192      1.97746      5.88946         0.000236     -0.000632      0.003370
      2.45350      6.43332     10.06045         0.002585     -0.000733      0.000894
      3.09576     -1.84529      4.72577         0.004078     -0.000904     -0.003046
      7.04905     10.06697     11.37282         0.003201     -0.004299      0.003847
      8.44010      1.87203      4.74308        -0.002727      0.005229     -0.004159
      1.59509      6.65225     11.14739        -0.001151     -0.006521     -0.005878
      2.03860     -2.60431      8.07721         0.002416     -0.000297     -0.003182
      8.06610     10.86023      8.02317        -0.003017     -0.001169      0.006841
      2.73832      5.69632      7.89309        -0.000583      0.001504      0.001126
      7.38675      2.61908      8.09762         0.001308      0.003901     -0.003829
      0.76489     -1.92642      8.12469        -0.006962      0.006953     -0.010807
      9.34289     10.18773      7.95804         0.003288      0.001507      0.006665
      6.11168      1.94226      8.14133        -0.004937     -0.003130     -0.006475
      4.03833      6.32218      7.86685         0.003945      0.006229      0.002018
      0.02549     -1.71887      9.43752         0.004651      0.006820      0.001254
     10.06542      9.98462      6.63587        -0.005801     -0.005181      0.007538
      4.77008      6.53511      6.55258         0.003995      0.005213     -0.001421
      5.37471      1.72049      9.45116        -0.000985     -0.008504     -0.001043
      0.33932     -2.82548     10.42311        -0.007592      0.005489      0.001955
      9.73706     11.09988      5.66607         0.007633     -0.002556      0.000059
      4.44349      5.43803      5.55981         0.008332      0.000503     -0.004586
      5.68120      2.82691     10.43754        -0.011268     -0.000293     -0.000371
      1.61721     -3.49586     10.41125         0.005039     -0.002872     -0.000047
      8.46520     11.78002      5.70607        -0.004801      0.006494     -0.002304
      3.16722      4.76387      5.58176        -0.009631     -0.004836     -0.007168
      6.95181      3.50983     10.42578         0.008413      0.003424      0.003815
      2.64124     -3.29714      9.30090        -0.002224      0.006355     -0.002383
      7.44606     11.55657      6.81293         0.000751     -0.002434      0.004531
      2.14055      4.98070      6.68350         0.004528     -0.006264      0.001152
      7.98439      3.31208      9.32285        -0.006629     -0.000477     -0.001512
      3.78891     -2.40445      9.83748        -0.003341     -0.003244     -0.006041
      6.30769     10.65276      6.27485         0.004591      0.005944      0.005580
      0.98534      5.85437      6.13297         0.005533      0.002356     -0.003832
      9.13296      2.42494      9.86758        -0.004002      0.001167     -0.005790
      3.24458     11.91023      8.91775        -0.001887      0.004135      0.003213
      6.82235     -3.66487      7.21181         0.003061     -0.006530      0.002501
      1.53402      3.62318      7.09931         0.005398      0.005083     -0.002899
      8.59569      4.67651      8.94156        -0.004438     -0.008980     -0.000177
      1.06668     -4.54020     12.39278        -0.001830      0.001648     -0.000315
      9.01057     12.88077      3.75679         0.000867     -0.002638      0.001733
      3.71412      3.69717      3.61230         0.002253     -0.002594     -0.000358
      6.38060      4.56183     12.39624        -0.005885     -0.004346     -0.001573
     -0.25743     -3.95101     12.34322        -0.000635      0.002973      0.000309
     10.32223     12.26197      3.76666        -0.003443     -0.002855      0.005812
      5.02360      4.32023      3.63097         0.001729      0.000402     -0.004935
      5.06499      3.95370     12.34908        -0.001975     -0.002942      0.002040
      0.57527     12.53187      2.77057         0.005861     -0.006460      0.001807
      9.48052     -4.21712     13.33257        -0.005337      0.002117      0.000786
      5.97039      4.07555      2.62184         0.001243      0.003682     -0.003224
      4.09515      4.20995     13.33366        -0.005797      0.002036      0.002535
      0.17895     13.38991      1.75538        -0.000541      0.000850      0.003530
      9.87368     -5.04554     14.37618         0.003488     -0.002695      0.006458
      5.57829      3.22705      1.59459        -0.005172      0.002023      0.001087
      4.48120      5.04161     14.37627         0.004610      0.004963      0.006446
      0.48897     -5.60037     14.43758         0.000060      0.002420     -0.001088
      9.57432     13.97544      1.73419        -0.000518     -0.009954     -0.000385
      4.28218      2.62626      1.57296         0.003939      0.000232     -0.003346
      5.78442      5.62281     14.43232        -0.008870     -0.004112      0.000433
      1.44757     -5.36124     13.46204         0.005947      0.001380     -0.000452
      8.63042     13.74623      2.72253        -0.006361     -0.001089      0.000098
      3.33766      2.84433      2.56606         0.003331      0.004027     -0.004630
      6.74746      5.39858     13.45856         0.000805     -0.000086     -0.002207
      0.87936      9.84974      6.82265        -0.002149     -0.003672      0.004424
      9.21509     -1.58226      9.23094         0.002090     -0.000299      0.000241
      3.86487      1.57650      9.24238         0.002548     -0.007508      0.006175
      6.28133      6.67631      6.74326        -0.001969      0.001345     -0.004367
      0.57199     -0.39797     10.05262        -0.002187     -0.008844     -0.003468
      9.51790      8.66601      6.01812        -0.004291      0.006668      0.007673
      4.20626      7.85872      5.95675        -0.001302     -0.005647      0.002051
      5.92806      0.39999     10.05967         0.000638      0.003960      0.001432
      3.10029     -0.86033      2.41442         0.000021      0.002266     -0.003028
      7.04659      9.02051     13.64557        -0.000452     -0.002898      0.003557
      8.44301      0.88142      2.43326         0.000197     -0.001117     -0.002756
      1.54169      7.74109     13.39794         0.001691     -0.005576     -0.000191
      2.17807     -0.18760      1.71375        -0.000570      0.002034     -0.005474
      7.96540      8.33009     14.33099        -0.001113     -0.004115      0.002997
      7.51048      0.21582      1.73642         0.000550     -0.003589     -0.002192
      2.49071      8.25156     14.18196        -0.001660      0.002398     -0.000653
      1.05127      0.00069      2.42906        -0.002580      0.000572     -0.006151
      9.09973      8.16114     13.62373         0.000535     -0.004263      0.002344
      6.37914      0.04758      2.44441        -0.000612     -0.002596     -0.003349
      3.68169      8.29119     13.55028        -0.002077      0.007946     -0.000730
      2.76611     -2.59813      6.97769        -0.005686      0.003015     -0.002608
      7.35141     10.84778      9.12978         0.002455     -0.002835      0.004425
      1.97838      5.77134      8.96492         0.003017      0.002024     -0.000976
      8.11350      2.61806      6.99771        -0.008327     -0.001422     -0.004862
      0.24333     -1.36315      7.05548         0.000322      0.000046     -0.001295
      9.88424      9.63309      9.02130        -0.001360      0.002468      0.003352
      5.58348      1.39632      7.06742        -0.001257      0.000779     -0.001324
      4.57296      6.85241      8.94743        -0.002403     -0.000067     -0.002208
     -0.06512     11.36197      4.74209        -0.001887     -0.001299      0.005717
     10.13119     -3.07969     11.33995         0.003214      0.004953     -0.003080
      5.33959      5.19626      4.62841        -0.002718      0.003190     -0.001655
      4.76717      3.07525     11.34927         0.002749     -0.002153     -0.002282
      1.96188     -4.30862     11.38664        -0.002853      0.005762     -0.000602
      8.12265     12.62931      4.76193         0.003193     -0.004414      0.007871
      2.82505      3.93177      4.62201         0.004025      0.005872      0.002053
      7.28172      4.33598     11.39487        -0.002400     -0.003225     -0.001112
      0.82352     13.85937      0.64272         0.000712     -0.003427      0.003597
      9.20939     -5.50609     15.48610        -0.002226      0.000052     -0.002847
      6.23229      2.77368      0.47588         0.000668     -0.001341     -0.000418
      3.80360      5.48578     15.48650         0.003616     -0.001479      0.000227
     10.66319      1.98966      0.13189         0.000432      0.001140     -0.002714
     10.06911      6.37654     16.02880        -0.001198     -0.009366      0.000503
      5.23732     14.58210      0.12699         0.005678     -0.002362      0.000668
      4.79243     -6.33819     15.86248        -0.001460     -0.001289     -0.000444
      0.55268     -6.36844     15.56998        -0.001445      0.003332     -0.001910
      9.50034     14.75514      0.60981        -0.000094     -0.010807     -0.003445
      4.21927      1.84038      0.45307        -0.001170      0.000246     -0.000393
      5.83007      6.39752     15.56189         0.003932     -0.003375     -0.000510
      0.92418      5.36189     14.14185         0.023522      0.011671      0.010711
 -----------------------------------------------------------------------------------
    total drift:                                0.003136     -0.004453     -0.003143


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1400.00261960 eV

  energy  without entropy=    -1400.00261960  energy(sigma->0) =    -1400.00261960
 


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


    POTLOK:  cpu time    0.3604: real time    0.3607


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


 stress matrix after NEB project (eV)
     -1.62430     -0.06488     -1.94762
     -0.06488      0.48324     -0.19447
     -1.94762     -0.19447      4.02508
  FORCES: max atom, RMS     0.028359    0.007208
  FORCE total and by dimension    0.102190    0.025748
  Stress total and by dimension    5.171427    4.025076
 writing wavefunctions
     LOOP+:  cpu time  886.7589: real time  887.2496
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.345   0.422   9.225   9.993
  2        0.355   0.446   9.220  10.020
  3        0.390   0.403   9.264  10.057
  4        0.386   0.395   9.260  10.041
  5        0.388   0.398   9.264  10.050
  6        0.387   0.435   9.118   9.940
  7        0.462   0.303   9.267  10.032
  8        0.417   0.383   9.156   9.956
  9        0.635   0.048   0.000   0.683
 10        0.638   0.049   0.000   0.687
 11        0.635   0.048   0.000   0.683
 12        0.635   0.048   0.000   0.683
 13        0.635   0.047   0.000   0.682
 14        0.635   0.047   0.000   0.681
 15        0.635   0.047   0.000   0.682
 16        0.635   0.047   0.000   0.682
 17        0.648   0.044   0.000   0.692
 18        0.649   0.044   0.000   0.693
 19        0.648   0.044   0.000   0.692
 20        0.648   0.044   0.000   0.692
 21        0.642   0.044   0.000   0.686
 22        0.642   0.044   0.000   0.686
 23        0.642   0.044   0.000   0.686
 24        0.641   0.044   0.000   0.685
 25        0.643   0.045   0.000   0.687
 26        0.642   0.045   0.000   0.687
 27        0.642   0.045   0.000   0.687
 28        0.643   0.044   0.000   0.687
 29        0.643   0.045   0.000   0.688
 30        0.644   0.045   0.000   0.688
 31        0.644   0.045   0.000   0.688
 32        0.644   0.045   0.000   0.688
 33        0.647   0.045   0.000   0.692
 34        0.647   0.045   0.000   0.691
 35        0.646   0.045   0.000   0.691
 36        0.646   0.045   0.000   0.691
 37        0.643   0.046   0.000   0.688
 38        0.643   0.046   0.000   0.688
 39        0.642   0.045   0.000   0.687
 40        0.643   0.045   0.000   0.688
 41        0.636   0.047   0.000   0.683
 42        0.636   0.047   0.000   0.682
 43        0.636   0.047   0.000   0.682
 44        0.632   0.048   0.000   0.679
 45        0.636   0.048   0.000   0.684
 46        0.635   0.048   0.000   0.682
 47        0.635   0.048   0.000   0.683
 48        0.637   0.048   0.000   0.684
 49        0.643   0.045   0.000   0.688
 50        0.643   0.045   0.000   0.688
 51        0.643   0.045   0.000   0.689
 52        0.643   0.045   0.000   0.688
 53        0.646   0.045   0.000   0.691
 54        0.647   0.045   0.000   0.691
 55        0.646   0.045   0.000   0.691
 56        0.646   0.045   0.000   0.690
 57        0.645   0.045   0.000   0.690
 58        0.645   0.045   0.000   0.690
 59        0.645   0.045   0.000   0.690
 60        0.645   0.045   0.000   0.690
 61        0.642   0.044   0.000   0.686
 62        0.642   0.044   0.000   0.686
 63        0.642   0.044   0.000   0.686
 64        0.642   0.044   0.000   0.686
 65        0.647   0.045   0.000   0.692
 66        0.648   0.045   0.000   0.692
 67        0.647   0.044   0.000   0.692
 68        0.647   0.045   0.000   0.692
 69        0.643   0.045   0.000   0.687
 70        0.643   0.045   0.000   0.687
 71        0.643   0.045   0.000   0.688
 72        0.643   0.045   0.000   0.688
 73        0.872   1.795   0.000   2.667
 74        0.873   1.797   0.000   2.670
 75        0.871   1.794   0.000   2.665
 76        0.874   1.802   0.000   2.675
 77        0.871   1.790   0.000   2.661
 78        0.869   1.786   0.000   2.655
 79        0.871   1.791   0.000   2.663
 80        0.870   1.788   0.000   2.659
 81        0.868   1.781   0.000   2.650
 82        0.869   1.784   0.000   2.653
 83        0.869   1.783   0.000   2.652
 84        0.867   1.779   0.000   2.646
 85        0.862   1.761   0.000   2.623
 86        0.862   1.763   0.000   2.626
 87        0.862   1.763   0.000   2.626
 88        0.861   1.759   0.000   2.621
 89        0.861   1.760   0.000   2.620
 90        0.862   1.764   0.000   2.625
 91        0.861   1.760   0.000   2.621
 92        0.862   1.765   0.000   2.627
 93        0.867   1.781   0.000   2.648
 94        0.868   1.785   0.000   2.653
 95        0.867   1.782   0.000   2.649
 96        0.870   1.786   0.000   2.656
 97        0.866   1.738   0.000   2.603
 98        0.866   1.739   0.000   2.605
 99        0.867   1.742   0.000   2.609
100        0.866   1.737   0.000   2.603
101        0.868   1.743   0.000   2.611
102        0.868   1.744   0.000   2.611
103        0.868   1.745   0.000   2.613
104        0.868   1.744   0.000   2.611
105        0.826   1.743   0.000   2.569
106        0.826   1.744   0.000   2.569
107        0.826   1.743   0.000   2.569
108        0.826   1.744   0.000   2.570
109        0.869   1.746   0.000   2.616
110        0.870   1.748   0.000   2.617
111        0.869   1.746   0.000   2.616
112        0.870   1.748   0.000   2.618
113        0.868   1.743   0.000   2.611
114        0.868   1.745   0.000   2.613
115        0.868   1.744   0.000   2.612
116        0.868   1.744   0.000   2.612
117        0.823   1.731   0.000   2.555
118        0.824   1.734   0.000   2.557
119        0.824   1.733   0.000   2.557
120        0.823   1.731   0.000   2.554
121        0.846   1.777   0.000   2.623
122        0.846   1.777   0.000   2.623
123        0.846   1.777   0.000   2.623
124        0.846   1.777   0.000   2.623
125        0.844   1.790   0.000   2.634
126        0.844   1.790   0.000   2.635
127        0.844   1.788   0.000   2.633
128        0.844   1.789   0.000   2.633
129        0.862   1.766   0.000   2.628
130        0.863   1.767   0.000   2.630
131        0.863   1.766   0.000   2.628
132        0.863   1.766   0.000   2.628
133        0.862   1.763   0.000   2.625
134        0.863   1.764   0.000   2.627
135        0.862   1.763   0.000   2.625
136        0.863   1.764   0.000   2.626
137        0.868   1.785   0.000   2.653
138        0.867   1.783   0.000   2.651
139        0.868   1.783   0.000   2.651
140        0.869   1.782   0.000   2.651
141        0.871   1.796   0.000   2.668
142        0.871   1.793   0.000   2.664
143        0.871   1.794   0.000   2.665
144        0.872   1.794   0.000   2.665
145        0.873   1.800   0.000   2.673
146        0.874   1.800   0.000   2.674
147        0.874   1.800   0.000   2.674
148        0.874   1.800   0.000   2.673
149        0.871   1.786   0.000   2.657
150        0.871   1.787   0.000   2.658
151        0.871   1.786   0.000   2.657
152        0.870   1.787   0.000   2.658
153        0.844   1.796   0.000   2.640
154        0.844   1.797   0.000   2.640
155        0.844   1.796   0.000   2.640
156        0.844   1.797   0.000   2.640
157        0.846   1.775   0.000   2.621
158        0.846   1.775   0.000   2.621
159        0.846   1.774   0.000   2.620
160        0.846   1.775   0.000   2.620
161        1.243   2.619   0.000   3.863
162        1.244   2.619   0.000   3.863
163        1.243   2.617   0.000   3.859
164        1.247   2.619   0.000   3.866
165        1.257   2.535   0.000   3.792
166        1.256   2.539   0.000   3.795
167        1.257   2.540   0.000   3.797
168        1.257   2.537   0.000   3.794
169        1.240   2.610   0.000   3.850
170        1.240   2.601   0.000   3.841
171        1.241   2.612   0.000   3.853
172        1.241   2.603   0.000   3.844
173        1.264   2.625   0.000   3.889
174        1.265   2.626   0.000   3.891
175        1.266   2.627   0.000   3.893
176        1.264   2.624   0.000   3.889
177        1.266   2.629   0.000   3.895
178        1.267   2.628   0.000   3.895
179        1.267   2.630   0.000   3.897
180        1.266   2.627   0.000   3.892
181        1.267   2.631   0.000   3.898
182        1.267   2.629   0.000   3.896
183        1.267   2.630   0.000   3.897
184        1.268   2.630   0.000   3.898
185        1.266   2.627   0.000   3.893
186        1.267   2.628   0.000   3.895
187        1.266   2.627   0.000   3.894
188        1.266   2.627   0.000   3.894
189        1.240   2.623   0.000   3.863
190        1.237   2.626   0.000   3.863
191        1.237   2.626   0.000   3.863
192        1.239   2.613   0.000   3.852
193        1.256   2.547   0.000   3.803
194        1.259   2.557   0.000   3.816
195        1.255   2.543   0.000   3.798
196        1.256   2.548   0.000   3.804
197        1.252   2.609   0.000   3.862
198        1.251   2.620   0.000   3.871
199        1.252   2.609   0.000   3.861
200        1.251   2.604   0.000   3.855
201        1.583   3.280   0.000   4.863
------------------------------------------------
tot      171.663 269.412  73.774 514.849
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.012   0.013
  2       -0.000   0.001   0.029   0.030
  3       -0.000   0.000   0.006   0.006
  4        0.000   0.001   0.015   0.015
  5        0.000  -0.000   0.002   0.001
  6       -0.001   0.009   0.459   0.467
  7        0.000   0.000   0.000   0.000
  8       -0.006   0.030   0.343   0.367
  9        0.000  -0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000   0.000
 28       -0.000  -0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30        0.000   0.000   0.000   0.000
 31        0.000  -0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34       -0.000  -0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38       -0.000   0.000   0.000  -0.000
 39        0.000   0.000   0.000   0.000
 40        0.000  -0.000   0.000   0.000
 41        0.000  -0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43        0.000  -0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45       -0.000  -0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47        0.000  -0.000   0.000   0.000
 48       -0.000   0.000   0.000  -0.000
 49        0.000   0.000   0.000   0.000
 50       -0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53       -0.000   0.000   0.000  -0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000   0.000   0.000  -0.000
 56        0.000   0.000   0.000   0.000
 57       -0.000   0.000   0.000  -0.000
 58       -0.000   0.000   0.000  -0.000
 59       -0.000   0.000   0.000  -0.000
 60       -0.000   0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.000
 62       -0.000   0.000   0.000  -0.000
 63       -0.000   0.000   0.000  -0.000
 64       -0.000   0.000   0.000  -0.000
 65       -0.000   0.000   0.000  -0.000
 66       -0.000   0.000   0.000   0.000
 67        0.000  -0.000   0.000   0.000
 68       -0.000   0.000   0.000  -0.000
 69       -0.000   0.000   0.000  -0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.001   0.000   0.001
 75        0.000   0.000   0.000   0.000
 76        0.000   0.002   0.000   0.002
 77        0.000   0.000   0.000   0.000
 78        0.001   0.001   0.000   0.002
 79        0.000   0.000   0.000   0.000
 80        0.000   0.001   0.000   0.001
 81       -0.000  -0.000   0.000  -0.000
 82        0.000   0.001   0.000   0.001
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.002   0.000   0.002
 85        0.000   0.000   0.000   0.000
 86       -0.000  -0.000   0.000  -0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92        0.000   0.001   0.000   0.001
 93        0.000   0.000   0.000   0.000
 94       -0.000  -0.000   0.000  -0.000
 95        0.000  -0.000   0.000  -0.000
 96        0.000   0.001   0.000   0.001
 97       -0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102       -0.000  -0.000   0.000  -0.000
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107        0.000   0.000   0.000   0.000
108       -0.000  -0.000   0.000  -0.000
109        0.000   0.000   0.000   0.000
110        0.000   0.001   0.000   0.001
111       -0.000  -0.000   0.000  -0.000
112        0.000   0.001   0.000   0.001
113       -0.000  -0.000   0.000  -0.000
114       -0.000  -0.000   0.000  -0.000
115       -0.000  -0.000   0.000  -0.000
116       -0.000  -0.000   0.000  -0.000
117       -0.000   0.000   0.000   0.000
118       -0.000   0.000   0.000   0.000
119       -0.000  -0.000   0.000  -0.000
120        0.000   0.000   0.000   0.000
121       -0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124       -0.000  -0.000   0.000  -0.000
125       -0.000   0.000   0.000   0.000
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.001   0.000   0.001
135        0.000   0.000   0.000   0.000
136        0.000   0.001   0.000   0.001
137        0.000   0.000   0.000   0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140        0.000   0.001   0.000   0.001
141        0.001   0.005   0.000   0.006
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146        0.001   0.003   0.000   0.005
147        0.000   0.000   0.000   0.000
148       -0.000  -0.000   0.000  -0.001
149       -0.000   0.000   0.000   0.000
150        0.000   0.003   0.000   0.003
151       -0.000  -0.000   0.000  -0.000
152        0.000   0.003   0.000   0.003
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156       -0.000   0.000   0.000  -0.000
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159       -0.000  -0.000   0.000  -0.000
160        0.000   0.000   0.000   0.000
161        0.001   0.003   0.000   0.003
162        0.001   0.003   0.000   0.003
163        0.000   0.000   0.000   0.000
164        0.016   0.049   0.000   0.065
165       -0.000  -0.000   0.000  -0.000
166        0.001  -0.000   0.000   0.001
167        0.000   0.000   0.000   0.001
168        0.001   0.001   0.000   0.002
169        0.000  -0.000   0.000  -0.000
170        0.005   0.018   0.000   0.023
171        0.000   0.000   0.000   0.000
172        0.001   0.011   0.000   0.012
173        0.000   0.000   0.000   0.000
174       -0.000  -0.000   0.000  -0.000
175       -0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178        0.000   0.000   0.000   0.000
179        0.000  -0.000   0.000  -0.000
180        0.000   0.000   0.000   0.000
181        0.000  -0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185        0.000   0.000   0.000   0.000
186        0.000   0.001   0.000   0.001
187        0.000   0.000   0.000   0.000
188        0.000   0.001   0.000   0.001
189        0.009   0.036   0.000   0.045
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000   0.001   0.000   0.001
193       -0.000  -0.000   0.000  -0.000
194        0.011   0.027   0.000   0.038
195        0.000   0.002   0.000   0.002
196        0.000   0.000   0.000   0.000
197       -0.000   0.000   0.000   0.000
198        0.002   0.011   0.000   0.013
199        0.000   0.001   0.000   0.001
200        0.001   0.009   0.000   0.010
201        0.009   0.619   0.000   0.628
------------------------------------------------
tot        0.057   0.859   0.867   1.783
 

 total amount of memory used by VASP on root node   170156. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      35664. kBytes
   fftplans  :       8686. kBytes
   grid      :      26087. kBytes
   one-center:        653. kBytes
   wavefun   :      69066. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      962.886
                            User time (sec):      959.542
                          System time (sec):        3.344
                         Elapsed time (sec):      965.237
  
                   Maximum memory used (kb):      650064.
                   Average memory used (kb):           0.
  
                          Minor page faults:       654796
                          Major page faults:           10
                 Voluntary context switches:        14250
