 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.12  14:19:59
 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  0.038  0.998- 170 1.98 173 1.99 204 2.03 202 2.04
   2  0.747  0.960  0.003- 172 1.96 171 1.97 203 2.01 205 2.03
   3  0.461  0.996  0.106- 166 1.91 200 1.93 176 1.95
   4  0.544  0.999  0.894- 167 1.92 201 1.95 177 1.95
   5  0.960  0.112  0.106- 168 1.92 198 1.94 174 1.95
   6  0.047  0.865  0.887- 206 1.88 169 1.98 199 2.00 175 2.03
   7  0.749  0.170  0.997- 195 1.86 196 1.86
   8  0.237  0.821  0.988- 206 1.88 194 1.90 197 1.92
   9  0.963  0.135  0.300-  85 1.09
  10  0.045  0.868  0.701-  86 1.09
  11  0.460  0.170  0.300-  87 1.09
  12  0.547  0.823  0.701-  88 1.09
  13  0.397  0.009  0.293-  97 1.09
  14  0.606  0.988  0.713-  98 1.09
  15  0.897  0.287  0.295-  99 1.09
  16  0.092  0.729  0.692- 100 1.09
  17  0.358  0.231  0.628- 125 1.10
  18  0.644  0.770  0.375- 126 1.10
  19  0.143  0.596  0.364- 127 1.10
  20  0.857  0.401  0.630- 128 1.10
  21  0.433  0.160  0.667- 125 1.10
  22  0.567  0.840  0.338- 126 1.10
  23  0.070  0.487  0.328- 127 1.10
  24  0.935  0.508  0.666- 128 1.10
  25  0.457  0.142  0.563- 125 1.10
  26  0.544  0.857  0.442- 126 1.10
  27  0.045  0.574  0.431- 127 1.10
  28  0.954  0.421  0.562- 128 1.10
  29  0.394  0.000  0.606- 129 1.10
  30  0.600  0.001  0.401- 130 1.10
  31  0.110  0.391  0.392- 131 1.10
  32  0.892  0.609  0.608- 132 1.10
  33  0.736  0.056  0.462- 130 1.10
  34  0.259  0.947  0.544- 129 1.10
  35  0.245  0.403  0.456- 131 1.10
  36  0.758  0.599  0.544- 132 1.10
  37  0.611  0.024  0.508- 130 1.10
  38  0.387  0.976  0.499- 129 1.10
  39  0.115  0.476  0.499- 131 1.10
  40  0.888  0.526  0.501- 132 1.10
  41  0.157  0.816  0.178- 141 1.09
  42  0.839  0.186  0.826- 142 1.09
  43  0.659  0.359  0.166- 143 1.09
  44  0.337  0.641  0.828- 144 1.09
  45  0.276  0.074  0.842- 153 1.09
  46  0.725  0.939  0.169- 154 1.09
  47  0.229  0.224  0.159- 155 1.09
  48  0.773  0.771  0.841- 156 1.09
  49  0.129  0.783  0.473- 157 1.10
  50  0.871  0.217  0.528- 158 1.09
  51  0.372  0.312  0.530- 159 1.10
  52  0.634  0.683  0.468- 160 1.10
  53  0.149  0.873  0.446- 157 1.10
  54  0.851  0.127  0.556- 158 1.10
  55  0.350  0.429  0.557- 159 1.10
  56  0.653  0.566  0.439- 160 1.10
  57  0.146  0.760  0.366- 157 1.09
  58  0.852  0.241  0.635- 158 1.09
  59  0.353  0.395  0.637- 159 1.09
  60  0.651  0.601  0.361- 160 1.09
  61  0.044  0.333  0.685- 161 1.10
  62  0.954  0.669  0.318- 162 1.10
  63  0.459  0.645  0.313- 163 1.10
  64  0.545  0.353  0.685- 164 1.10
  65  0.191  0.293  0.639- 161 1.10
  66  0.808  0.708  0.365- 162 1.10
  67  0.313  0.650  0.359- 163 1.10
  68  0.692  0.349  0.640- 164 1.10
  69  0.072  0.318  0.582- 161 1.10
  70  0.928  0.683  0.420- 162 1.10
  71  0.574  0.265  0.582- 164 1.10
  72  0.432  0.732  0.416- 163 1.10
  73  0.023  0.653  0.870- 165 1.10
  74  0.897  0.578  0.810- 165 1.10
  75  0.902  0.624  0.921- 165 1.10
  76  0.014  0.541  0.861- 165 1.10
  77  0.251  0.044  0.226- 166 1.37  97 1.39  81 1.43
  78  0.756  0.953  0.777- 167 1.37  98 1.39  82 1.43
  79  0.750  0.186  0.227- 168 1.37  99 1.39  83 1.43
  80  0.242  0.827  0.762- 169 1.37 100 1.39  84 1.43
  81  0.128  0.078  0.227- 174 1.38  85 1.39  77 1.43
  82  0.879  0.920  0.776- 175 1.38  86 1.39  78 1.43
  83  0.626  0.153  0.228- 176 1.38  87 1.39  79 1.43
  84  0.371  0.851  0.767- 177 1.38  88 1.39  80 1.43
  85  0.056  0.107  0.297-   9 1.09  81 1.39  89 1.41
  86  0.951  0.894  0.706-  10 1.09  82 1.39  90 1.41
  87  0.553  0.194  0.297-  11 1.09  83 1.39  91 1.41
  88  0.449  0.805  0.701-  12 1.09  84 1.39  92 1.41
  89  0.110  0.103  0.367- 182 1.37  85 1.41  93 1.45
  90  0.894  0.899  0.637- 183 1.36  86 1.41  94 1.45
  91  0.608  0.268  0.368- 184 1.36  87 1.41  95 1.45
  92  0.394  0.732  0.629- 185 1.37  88 1.41  96 1.45
  93  0.233  0.066  0.365- 178 1.37  97 1.41  89 1.45
  94  0.770  0.934  0.639- 179 1.37  98 1.40  90 1.45
  95  0.731  0.303  0.366- 181 1.37  99 1.41  91 1.45
  96  0.265  0.704  0.627- 180 1.37 100 1.40  92 1.45
  97  0.304  0.036  0.294-  13 1.09  77 1.39  93 1.41
  98  0.700  0.962  0.711-  14 1.09  78 1.39  94 1.40
  99  0.803  0.261  0.295-  15 1.09  79 1.39  95 1.41
 100  0.188  0.752  0.694-  16 1.09  80 1.39  96 1.40
 101  0.218  0.095  0.503- 178 1.32 105 1.44 121 1.53
 102  0.783  0.906  0.502- 179 1.32 106 1.44 122 1.53
 103  0.284  0.591  0.492- 180 1.32 108 1.44 123 1.53
 104  0.716  0.410  0.504- 181 1.32 107 1.44 124 1.53
 105  0.099  0.138  0.506- 182 1.32 101 1.44 109 1.52
 106  0.902  0.863  0.498- 183 1.31 102 1.44 110 1.52
 107  0.598  0.371  0.507- 184 1.32 104 1.44 112 1.52
 108  0.406  0.627  0.490- 185 1.32 103 1.44 111 1.52
 109  0.035  0.192  0.588- 113 1.52 105 1.52 158 1.53 161 1.56
 110  0.964  0.809  0.415- 114 1.51 106 1.52 157 1.53 162 1.56
 111  0.469  0.599  0.408- 115 1.51 108 1.52 160 1.53 163 1.56
 112  0.535  0.398  0.589- 116 1.51 107 1.52 159 1.53 164 1.56
 113  0.068  0.156  0.649- 187 1.31 117 1.44 109 1.52
 114  0.930  0.846  0.354- 186 1.31 118 1.44 110 1.51
 115  0.435  0.502  0.346- 188 1.31 119 1.44 111 1.51
 116  0.567  0.495  0.651- 189 1.31 120 1.44 112 1.51
 117  0.187  0.115  0.649- 190 1.32 113 1.44 121 1.52
 118  0.812  0.889  0.357- 191 1.32 114 1.44 122 1.52
 119  0.316  0.462  0.348- 192 1.32 115 1.44 123 1.52
 120  0.686  0.536  0.650- 193 1.31 116 1.44 124 1.52
 121  0.278  0.091  0.579- 117 1.52 101 1.53 129 1.54 125 1.55
 122  0.720  0.910  0.426- 118 1.52 102 1.53 130 1.54 126 1.55
 123  0.224  0.509  0.417- 119 1.52 103 1.53 131 1.54 127 1.55
 124  0.777  0.490  0.580- 120 1.52 104 1.53 132 1.54 128 1.55
 125  0.388  0.161  0.612-  17 1.10  25 1.10  21 1.10 121 1.55
 126  0.612  0.839  0.393-  18 1.10  26 1.10  22 1.10 122 1.55
 127  0.114  0.544  0.382-  27 1.10  19 1.10  23 1.10 123 1.55
 128  0.888  0.452  0.612-  20 1.10  24 1.10  28 1.10 124 1.55
 129  0.333  0.997  0.555-  38 1.10  34 1.10  29 1.10 121 1.54
 130  0.663  0.004  0.451-  33 1.10  37 1.10  30 1.10 122 1.54
 131  0.170  0.440  0.443-  35 1.10  31 1.10  39 1.10 123 1.54
 132  0.832  0.561  0.557-  32 1.10  40 1.10  36 1.10 124 1.54
 133  0.143  0.114  0.772- 190 1.37 153 1.40 137 1.45
 134  0.856  0.893  0.235- 191 1.37 154 1.40 138 1.45
 135  0.360  0.336  0.225- 192 1.37 155 1.40 139 1.45
 136  0.640  0.661  0.773- 193 1.37 156 1.40 140 1.45
 137  0.018  0.147  0.769- 187 1.36 142 1.41 133 1.45
 138  0.979  0.857  0.236- 186 1.36 141 1.40 134 1.45
 139  0.483  0.375  0.226- 188 1.36 143 1.41 135 1.45
 140  0.517  0.623  0.770- 189 1.36 144 1.41 136 1.45
 141  0.065  0.842  0.174-  41 1.09 145 1.39 138 1.40
 142  0.932  0.162  0.830-  42 1.09 146 1.39 137 1.41
 143  0.568  0.328  0.163-  43 1.09 147 1.39 139 1.41
 144  0.431  0.669  0.832-  44 1.09 148 1.39 140 1.41
 145  0.025  0.862  0.110- 194 1.37 141 1.39 150 1.43
 146  0.972  0.145  0.896- 195 1.37 142 1.39 149 1.43
 147  0.528  0.245  0.099- 196 1.37 143 1.39 151 1.43
 148  0.471  0.752  0.897- 197 1.37 144 1.39 152 1.43
 149  0.096  0.114  0.900- 202 1.37 153 1.39 146 1.43
 150  0.903  0.896  0.108- 203 1.37 154 1.39 145 1.43
 151  0.406  0.208  0.098- 204 1.37 155 1.39 147 1.43
 152  0.593  0.788  0.900- 205 1.37 156 1.39 148 1.43
 153  0.182  0.098  0.839-  45 1.09 149 1.39 133 1.40
 154  0.817  0.912  0.170-  46 1.09 150 1.39 134 1.40
 155  0.321  0.252  0.160-  47 1.09 151 1.39 135 1.40
 156  0.679  0.744  0.839-  48 1.09 152 1.39 136 1.40
 157  0.106  0.806  0.426-  57 1.09  49 1.10  53 1.10 110 1.53
 158  0.893  0.195  0.576-  58 1.09  50 1.09  54 1.10 109 1.53
 159  0.393  0.382  0.577-  59 1.09  51 1.10  55 1.10 112 1.53
 160  0.611  0.614  0.420-  60 1.09  52 1.10  56 1.10 111 1.53
 161  0.090  0.290  0.626-  65 1.10  69 1.10  61 1.10 109 1.56
 162  0.909  0.711  0.377-  66 1.10  70 1.10  62 1.10 110 1.56
 163  0.414  0.661  0.371-  72 1.10  67 1.10  63 1.10 111 1.56
 164  0.591  0.337  0.627-  68 1.10  71 1.10  64 1.10 112 1.56
 165  0.959  0.599  0.865-  74 1.10  75 1.10  76 1.10  73 1.10
 166  0.297  0.024  0.150- 170 1.34  77 1.37   3 1.91
 167  0.709  0.970  0.852- 171 1.34  78 1.37   4 1.92
 168  0.797  0.129  0.151- 172 1.34  79 1.37   5 1.92
 169  0.192  0.888  0.834- 173 1.33  80 1.37   6 1.98
 170  0.209  0.043  0.106- 166 1.34 174 1.35   1 1.98
 171  0.797  0.950  0.895- 167 1.34 175 1.35   2 1.97
 172  0.708  0.066  0.108- 168 1.34 176 1.35   2 1.96
 173  0.284  0.942  0.883- 169 1.33 177 1.35   1 1.99
 174  0.106  0.076  0.150- 170 1.35  81 1.38   5 1.95
 175  0.901  0.918  0.851- 171 1.35  82 1.38   6 2.03
 176  0.604  0.078  0.152- 172 1.35  83 1.38   3 1.95
 177  0.393  0.924  0.845- 173 1.35  84 1.38   4 1.95
 178  0.281  0.061  0.434- 101 1.32  93 1.37
 179  0.720  0.940  0.571- 102 1.32  94 1.37
 180  0.216  0.629  0.559- 103 1.32  96 1.37
 181  0.780  0.376  0.435- 104 1.32  95 1.37
 182  0.046  0.139  0.439- 105 1.32  89 1.37
 183  0.957  0.864  0.564- 106 1.31  90 1.36
 184  0.545  0.304  0.440- 107 1.32  91 1.36
 185  0.460  0.692  0.558- 108 1.32  92 1.37
 186  0.011  0.833  0.297- 114 1.31 138 1.36
 187  0.986  0.169  0.706- 113 1.31 137 1.36
 188  0.516  0.459  0.288- 115 1.31 139 1.36
 189  0.485  0.539  0.708- 116 1.31 140 1.36
 190  0.223  0.097  0.710- 117 1.32 133 1.37
 191  0.776  0.910  0.298- 118 1.32 134 1.37
 192  0.281  0.382  0.288- 119 1.32 135 1.37
 193  0.721  0.616  0.710- 120 1.31 136 1.37
 194  0.082  0.856  0.041- 199 1.35 145 1.37   8 1.90
 195  0.914  0.151  0.965- 198 1.35 146 1.37   7 1.86
 196  0.585  0.183  0.030- 201 1.35 147 1.37   7 1.86
 197  0.413  0.813  0.967- 200 1.35 148 1.37   8 1.92
 198  0.997  0.125  0.008- 202 1.33 195 1.35   5 1.94
 199  1.000  0.883  0.000- 203 1.32 194 1.35   6 2.00
 200  0.494  0.883  0.009- 205 1.33 197 1.35   3 1.93
 201  0.503  0.113  0.989- 204 1.33 196 1.35   4 1.95
 202  0.106  0.103  0.971- 198 1.33 149 1.37   1 2.04
 203  0.893  0.907  0.038- 199 1.32 150 1.37   2 2.01
 204  0.397  0.126  0.028- 201 1.33 151 1.37   1 2.03
 205  0.602  0.870  0.971- 200 1.33 152 1.37   2 2.03
 206  0.149  0.771  0.884-   6 1.88   8 1.88
 

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=    470
   number of dos      NEDOS =    301   number of ions     NIONS =    206
   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  68  89  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 =     718.0000    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 =  0.53E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      13.80        93.14
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.034762  1.955416 14.568188  1.070732
  Thomas-Fermi vector in A             =   2.169072
 
 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          111
 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) 
   0.24876517  0.03787397  0.99759828
   0.74742621  0.96041192  0.00314842
   0.46065123  0.99566367  0.10601426
   0.54353200  0.99876787  0.89356386
   0.95960885  0.11222750  0.10600741
   0.04714123  0.86484918  0.88748277
   0.74933642  0.16982656  0.99695974
   0.23721584  0.82095497  0.98768970
   0.96272274  0.13481832  0.29991989
   0.04485416  0.86812211  0.70091348
   0.46006371  0.16969598  0.30040877
   0.54655637  0.82296272  0.70099392
   0.39742705  0.00897389  0.29301008
   0.60629176  0.98828490  0.71254561
   0.89666714  0.28712873  0.29473426
   0.09213430  0.72925006  0.69226016
   0.35807125  0.23052481  0.62833582
   0.64367839  0.77015593  0.37537347
   0.14325429  0.59587224  0.36434122
   0.85745845  0.40070427  0.62998206
   0.43298073  0.16044613  0.66687513
   0.56650037  0.84035002  0.33787616
   0.06997015  0.48683517  0.32763459
   0.93502149  0.50805895  0.66609504
   0.45672466  0.14200456  0.56253703
   0.54378618  0.85726098  0.44184572
   0.04487838  0.57436815  0.43106727
   0.95403935  0.42092946  0.56170830
   0.39445944  0.00012304  0.60620771
   0.59967022  0.00091124  0.40092250
   0.10980612  0.39077900  0.39242632
   0.89193152  0.60936464  0.60831601
   0.73555411  0.05559990  0.46207817
   0.25892028  0.94654877  0.54391901
   0.24465103  0.40303676  0.45639431
   0.75807951  0.59896640  0.54402127
   0.61104513  0.02437781  0.50797127
   0.38668517  0.97550949  0.49875112
   0.11528329  0.47649544  0.49882221
   0.88786808  0.52619063  0.50097853
   0.15706033  0.81571119  0.17753372
   0.83881320  0.18610760  0.82583011
   0.65927543  0.35864608  0.16631814
   0.33731441  0.64107213  0.82779624
   0.27625633  0.07445791  0.84178859
   0.72454287  0.93904751  0.16859231
   0.22905380  0.22434507  0.15933474
   0.77262700  0.77135132  0.84053209
   0.12852248  0.78299061  0.47304869
   0.87135758  0.21668843  0.52813076
   0.37153101  0.31219366  0.52987365
   0.63387931  0.68289339  0.46786306
   0.14860446  0.87293724  0.44602740
   0.85134737  0.12712723  0.55568396
   0.34987789  0.42903968  0.55722169
   0.65349549  0.56552475  0.43897479
   0.14563375  0.75969914  0.36641896
   0.85243177  0.24055500  0.63475925
   0.35275622  0.39501965  0.63652832
   0.65128975  0.60117331  0.36070329
   0.04378852  0.33269950  0.68491759
   0.95387812  0.66868260  0.31780334
   0.45914939  0.64490878  0.31264265
   0.54506106  0.35273074  0.68520942
   0.19068375  0.29290374  0.63943355
   0.80782807  0.70843055  0.36463055
   0.31293688  0.65015178  0.35889119
   0.69162446  0.34852555  0.63983201
   0.07223120  0.31841671  0.58248824
   0.92778486  0.68257683  0.42038858
   0.57396821  0.26543289  0.58245706
   0.43191644  0.73215422  0.41575730
   0.02267472  0.65333852  0.86993605
   0.89745344  0.57757186  0.80959601
   0.90246695  0.62368697  0.92059762
   0.01384443  0.54073286  0.86057747
   0.25094975  0.04391776  0.22601652
   0.75559684  0.95267986  0.77688774
   0.74975402  0.18565245  0.22734722
   0.24213670  0.82699674  0.76155782
   0.12817930  0.07806961  0.22668561
   0.87929539  0.91960442  0.77583078
   0.62629142  0.15285148  0.22786042
   0.37129117  0.85120297  0.76685071
   0.05578866  0.10709598  0.29660373
   0.95073534  0.89404163  0.70590581
   0.55334096  0.19402214  0.29735327
   0.44876341  0.80451577  0.70056116
   0.10977206  0.10281517  0.36683488
   0.89436391  0.89868864  0.63651211
   0.60768976  0.26804539  0.36770602
   0.39351803  0.73244221  0.62873429
   0.23296723  0.06568544  0.36517057
   0.77025940  0.93437277  0.63889291
   0.73134962  0.30303992  0.36622940
   0.26500083  0.70354701  0.62684548
   0.30434231  0.03589444  0.29356132
   0.70026246  0.96226338  0.71074473
   0.80317148  0.26109952  0.29487706
   0.18829738  0.75182918  0.69420321
   0.21761354  0.09513311  0.50269647
   0.78266116  0.90593044  0.50166383
   0.28399415  0.59073973  0.49202339
   0.71642206  0.41036689  0.50389997
   0.09901656  0.13797275  0.50582930
   0.90183170  0.86338959  0.49754014
   0.59777783  0.37060145  0.50696794
   0.40582935  0.62722816  0.49043266
   0.03514977  0.19184100  0.58792455
   0.96392457  0.80923111  0.41494042
   0.46928824  0.59922563  0.40838542
   0.53480729  0.39776414  0.58912181
   0.06760677  0.15557056  0.64927727
   0.93035649  0.84635013  0.35445696
   0.43519486  0.50213090  0.34648022
   0.56704796  0.49535300  0.65060673
   0.18706471  0.11486511  0.64860257
   0.81168451  0.88873496  0.35681407
   0.31605873  0.46206588  0.34797367
   0.68592715  0.53598132  0.64957971
   0.27838632  0.09147894  0.57895134
   0.72048448  0.91021376  0.42612420
   0.22410796  0.50943246  0.41682673
   0.77749764  0.48990999  0.58009934
   0.38849091  0.16129998  0.61160474
   0.61183013  0.83920441  0.39279111
   0.11352704  0.54417410  0.38235374
   0.88791124  0.45221640  0.61196080
   0.33304530  0.99690639  0.55515205
   0.66312784  0.00421124  0.45110890
   0.17010349  0.44035437  0.44312280
   0.83228849  0.56083110  0.55650583
   0.14275460  0.11411326  0.77241610
   0.85607867  0.89337508  0.23474966
   0.36018984  0.33635795  0.22513167
   0.64044303  0.66093382  0.77269234
   0.01848415  0.14742894  0.76896961
   0.97894820  0.85693640  0.23594380
   0.48260715  0.37460085  0.22623539
   0.51719546  0.62304971  0.77008768
   0.06518727  0.84231594  0.17420633
   0.93183424  0.16177122  0.83046451
   0.56766859  0.32841482  0.16336240
   0.43061609  0.66940917  0.83192304
   0.02514491  0.86193837  0.11048466
   0.97242190  0.14469099  0.89572828
   0.52756858  0.24509194  0.09941562
   0.47123163  0.75183112  0.89692616
   0.09587910  0.11386315  0.89996234
   0.90279997  0.89565308  0.10832273
   0.40636409  0.20809674  0.09806745
   0.59333146  0.78839395  0.90004091
   0.18227844  0.09834983  0.83931301
   0.81724379  0.91240486  0.16959875
   0.32141208  0.25222822  0.15990781
   0.67929627  0.74437280  0.83887027
   0.10595711  0.80568733  0.42606808
   0.89332733  0.19456305  0.57557095
   0.39302580  0.38192741  0.57718850
   0.61120840  0.61365318  0.41994085
   0.08961854  0.29041571  0.62627803
   0.90907751  0.71080525  0.37689312
   0.41418824  0.66059236  0.37141877
   0.59064399  0.33719769  0.62665592
   0.95934242  0.59882746  0.86516510
   0.29714760  0.02358766  0.14955026
   0.70879723  0.96983175  0.85232261
   0.79667532  0.12858721  0.15133368
   0.19180391  0.88831076  0.83432006
   0.20869648  0.04254644  0.10585775
   0.79733679  0.94973080  0.89497750
   0.70774090  0.06604146  0.10810822
   0.28384045  0.94239217  0.88346759
   0.10583545  0.07615271  0.15039146
   0.90109197  0.91810536  0.85100064
   0.60421519  0.07793574  0.15202771
   0.39341735  0.92376483  0.84467324
   0.28139052  0.06083326  0.43400180
   0.71989316  0.93959543  0.57073389
   0.21644649  0.62942642  0.55866027
   0.78005490  0.37633397  0.43518035
   0.04646913  0.13854397  0.43916623
   0.95667206  0.86358984  0.56385962
   0.54455052  0.30413767  0.44006792
   0.46002720  0.69247455  0.55786709
   0.01127764  0.83337634  0.29702340
   0.98583856  0.16856516  0.70631549
   0.51557563  0.45858829  0.28835012
   0.48525322  0.53896080  0.70770481
   0.22289005  0.09669410  0.70964226
   0.77647557  0.90997173  0.29756341
   0.28068299  0.38196618  0.28813810
   0.72062859  0.61591975  0.70995092
   0.08230779  0.85589091  0.04141896
   0.91407388  0.15121563  0.96480208
   0.58486631  0.18280547  0.02975503
   0.41296368  0.81318366  0.96673453
   0.99718470  0.12532736  0.00759325
   0.99956995  0.88335743  0.00027063
   0.49446135  0.88295310  0.00868388
   0.50338248  0.11253053  0.98926547
   0.10573684  0.10282991  0.97060256
   0.89268914  0.90746247  0.03806289
   0.39673085  0.12571991  0.02830460
   0.60246386  0.87017766  0.97071168
   0.14899238  0.77065356  0.88384609
 
 position of ions in cartesian coordinates  (Angst):
   2.07184000 -7.63708000 15.99810000
   7.98672000 15.88842000  0.05049000
   4.85714000 15.62036000  1.70011000
   5.27849000  9.14729000 14.32974000
  10.20404000  0.98144000  1.70000000
  -0.02802000  6.97857000 14.23222000
   7.42707000 -5.44527000 15.98786000
   1.94694000  5.42105000 15.83920000
  10.12255000 -0.25070000  4.80970000
   0.05774000  8.57845000 11.24028000
   4.74354000  0.32319000  4.81754000
   5.42627000  7.82947000 11.24157000
   4.07918000 -2.27876000  4.69889000
   6.05709000 10.47324000 11.42682000
   9.41743000  2.31612000  4.72654000
   0.57002000  6.34896000 11.10151000
   3.45787000 -1.38558000 10.07638000
   6.65839000  9.65206000  6.01972000
   1.31202000  6.85549000  5.84280000
   8.79873000  1.42074000 10.10278000
   4.23726000 -2.86610000 10.69442000
   5.85411000 11.12586000  5.41839000
   0.55058000  5.35279000  5.25415000
   9.60632000  2.90048000 10.68191000
   4.55315000 -2.30729000  9.02119000
   5.54947000 10.54474000  7.08571000
   0.22017000  5.94636000  6.91286000
   9.87230000  2.32150000  9.00790000
   3.86241000 -5.02013000  9.72152000
   6.17946000 -3.30637000  6.42944000
   0.93941000  3.22432000  6.29319000
   9.17848000  5.05784000  9.75533000
   7.59676000 -2.90680000  7.41017000
   2.44029000 11.17865000  8.72262000
   2.34432000  2.89749000  7.31902000
   7.78437000  5.41819000  8.72426000
   6.23769000 -3.80437000  8.14614000
   3.83379000 12.03274000  7.99828000
   0.93435000  3.76324000  7.99942000
   9.19920000  4.56885000  8.03400000
   1.56813000 12.04595000  2.84704000
   8.48545000 -3.75775000 13.24352000
   6.95260000  4.56507000  2.66718000
   3.11413000  3.76495000 13.27505000
   2.45774000 -5.74005000 13.49944000
   7.64429000 14.16377000  2.70365000
   2.35463000  2.39749000  2.55519000
   7.76321000  5.81823000 13.47929000
   1.08843000  9.05554000  7.58610000
   9.00933000 -0.78470000  8.46943000
   3.65933000  0.78343000  8.49738000
   6.49968000  7.43984000  7.50294000
   1.31845000 10.76986000  7.15277000
   8.77976000 -2.49704000  8.91129000
   3.41041000  2.49306000  8.93595000
   6.72772000  5.73431000  7.03967000
   1.33475000  9.55297000  5.87612000
   8.74359000 -1.27259000 10.17939000
   3.39465000  1.27231000 10.20776000
   6.75005000  6.97347000  5.78446000
   0.06070000 -0.16125000 10.98376000
  10.01245000  8.44754000  5.09649000
   4.72217000  8.09635000  5.01373000
   5.42391000  0.16826000 10.98844000
   1.65971000 -0.44387000 10.25435000
   8.42169000  8.71824000  5.84744000
   3.13033000  7.80008000  5.75540000
   7.01898000  0.47451000 10.26074000
   0.42570000  0.45066000  9.34114000
   9.67250000  7.82790000  6.74161000
   5.79474000 -0.42705000  9.34064000
   4.36904000  8.68779000  6.66734000
  -0.27750000  3.61910000 13.95083000
   9.11890000  2.86350000 12.98318000
   9.10652000  2.70805000 14.76327000
  -0.36542000  1.83070000 13.80075000
   2.55116000 -1.14471000  3.62454000
   7.61694000  9.35020000 12.45865000
   7.88623000  1.19288000  3.64588000
   2.13318000  7.39457000 12.21281000
   1.23682000 -0.58434000  3.63527000
   8.94143000  8.81088000 12.44170000
   6.56519000  0.64510000  3.65411000
   3.51177000  7.75183000 12.29769000
   0.42066000 -0.68260000  4.75652000
   9.74739000  8.96659000 11.32034000
   5.74318000  0.75160000  4.76854000
   4.38032000  7.52738000 11.23463000
   0.95681000 -1.33537000  5.88279000
   9.18519000  9.61849000 10.20750000
   6.28245000  1.39536000  5.89676000
   3.83231000  6.92814000 10.08277000
   2.27631000 -1.93684000  5.85610000
   7.85555000 10.19007000 10.24568000
   7.60615000  1.98747000  5.87308000
   2.45857000  6.46498000 10.05248000
   3.08261000 -1.83724000  4.70773000
   7.06387000 10.05697000 11.39794000
   8.41719000  1.88362000  4.72883000
   1.59760000  6.70701000 11.13267000
   2.03048000 -2.58822000  8.06155000
   8.06961000 10.85565000  8.04499000
   2.74251000  5.71265000  7.89039000
   7.36408000  2.62539000  8.08085000
   0.75926000 -1.90430000  8.11179000
   9.34755000 10.18489000  7.97886000
   6.09315000  1.94104000  8.13005000
   4.04674000  6.33046000  7.86488000
   0.02688000 -1.69180000  9.42832000
  10.06125000  9.97176000  6.65424000
   4.77449000  6.54617000  6.54912000
   5.37057000  1.71053000  9.44752000
   0.33824000 -2.80110000 10.41221000
   9.73748000 11.08792000  5.68429000
   4.44717000  5.45012000  5.55637000
   5.67831000  2.81825000 10.43353000
   1.61720000 -3.47002000 10.40139000
   8.46592000 11.77073000  5.72209000
   3.17191000  4.77385000  5.58032000
   6.95054000  3.49999000 10.41706000
   2.63571000 -3.28051000  9.28442000
   7.44893000 11.55244000  6.83359000
   2.14692000  4.98832000  6.68449000
   7.97182000  3.31218000  9.30283000
   3.79388000 -2.39406000  9.80807000
   6.30669000 10.65193000  6.29904000
   0.98377000  5.84960000  6.13166000
   9.13475000  2.42362000  9.81378000
   3.22632000 11.92004000  8.90276000
   6.82876000 -3.66746000  7.23426000
   1.55417000  3.62581000  7.10619000
   8.57137000  4.68284000  8.92447000
   1.06992000 -4.50822000 12.38694000
   9.01303000 12.85887000  3.76459000
   3.71786000  3.70850000  3.61035000
   6.38996000  4.55058000 12.39137000
  -0.25803000 -3.92761000 12.33167000
  10.32735000 12.24517000  3.78374000
   5.02671000  4.33306000  3.62805000
   5.07311000  3.94440000 12.34960000
   0.58682000 12.51437000  2.79368000
   9.47825000 -4.19941000 13.31784000
   5.97444000  4.08861000  2.61978000
   4.10975000  4.20032000 13.34123000
   0.19585000 13.36743000  1.77180000
   9.87412000 -5.02312000 14.36445000
   5.58393000  3.23768000  1.59429000
   4.50516000  5.02757000 14.38366000
   0.49298000 -5.56903000 14.43235000
   9.58764000 13.94401000  1.73713000
   4.28819000  2.63582000  1.57267000
   5.80944000  5.60763000 14.43361000
   1.45343000 -5.32364000 13.45974000
   8.63583000 13.71395000  2.71979000
   3.34226000  2.85478000  2.56438000
   6.76581000  5.38495000 13.45264000
   0.87454000  9.82085000  6.83269000
   9.21657000 -1.54435000  9.23021000
   3.86072000  1.54697000  9.25615000
   6.28606000  6.68951000  6.73443000
   0.58612000 -0.37611000 10.04338000
   9.49778000  8.65600000  6.04409000
   4.20621000  7.86930000  5.95630000
   5.94639000  0.39596000 10.04944000
   9.74807000  2.75535000 13.87432000
   3.09085000 -0.84810000  2.39828000
   7.07145000  9.00947000 13.66837000
   8.43373000  0.87702000  2.42688000
   1.55106000  7.80777000 13.37967000
   2.17008000 -0.17197000  1.69760000
   7.99379000  8.32301000 14.35241000
   7.50826000  0.19871000  1.73369000
   2.50630000  8.29676000 14.16783000
   1.04285000  0.01596000  2.41177000
   9.13024000  8.16329000 13.64717000
   6.37448000  0.03195000  2.43801000
   3.70186000  8.30949000 13.54570000
   2.75380000 -2.58748000  6.95992000
   7.35687000 10.84128000  9.15264000
   1.98002000  5.80165000  8.95902000
   8.08587000  2.63076000  6.97882000
   0.23640000 -1.34256000  7.04274000
   9.89514000  9.63878000  9.04240000
   5.56377000  1.39394000  7.05720000
   4.58620000  6.85296000  8.94630000
  -0.06251000 11.34875000  4.76325000
  10.12940000 -3.05831000 11.32691000
   5.34199000  5.21018000  4.62416000
   4.76897000  3.06782000 11.34919000
   1.96462000 -4.27681000 11.38026000
   8.12401000 12.61350000  4.77191000
   2.82949000  3.94227000  4.62076000
   7.28543000  4.32446000 11.38521000
   0.84836000 13.83940000  0.66422000
   9.20892000 -5.48725000 15.47216000
   6.23875000  2.78267000  0.47717000
   3.83988000  5.46588000 15.50315000
  10.66414000  2.01383000  0.12177000
  10.68704000 14.63543000  0.00434000
   5.27746000 14.55903000  0.13926000
   4.80046000 -6.33095000 15.86447000
   0.55681000 -6.33708000 15.56518000
   9.52087000 14.72177000  0.61040000
   4.22710000  1.84875000  0.45391000
   5.86464000  6.37735000 15.56693000
   1.06479000  5.44783000 14.17390000
 


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


 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   172269. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      36277. kBytes
   fftplans  :       8686. kBytes
   grid      :      26087. kBytes
   one-center:        653. kBytes
   wavefun   :      70566. 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     718.0000000 magnetization       1.7800000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          584 (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    0.0126: real time    0.0126


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


    POTLOK:  cpu time    0.9142: real time    0.9156
    SETDIJ:  cpu time    0.0375: real time    0.0378
    TRIAL :  cpu time   29.2026: real time   29.2290
    CORREC:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   30.1773: real time   30.2053

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) : 0.6361548E+04  (-0.3355102E+05)
 number of electron     718.0000000 magnetization       1.7800000
 augmentation part      718.0000000 magnetization       1.7800000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -51804.45624343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2518.37757364
  PAW double counting   =     28172.99526068   -29120.44013265
  entropy T*S    EENTRO =        -0.00277147
  eigenvalues    EBANDS =       192.19655795
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =      6361.54821000 eV

  energy without entropy =     6361.55098148  energy(sigma->0) =     6361.54959574


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




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


    TRIAL :  cpu time   32.2380: real time   32.2453
    CORREC:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   32.2407: real time   32.2489

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) :-0.6646758E+04  (-0.5835682E+04)
 number of electron     718.0000000 magnetization       1.7800000
 augmentation part      718.0000000 magnetization       1.7800000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -51804.45624343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2518.37757364
  PAW double counting   =     28172.99526068   -29120.44013265
  entropy T*S    EENTRO =        -0.00294813
  eigenvalues    EBANDS =     -6454.56111922
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =      -285.20964382 eV

  energy without entropy =     -285.20669570  energy(sigma->0) =     -285.20816976


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




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


    TRIAL :  cpu time   34.3583: real time   34.3666
    CORREC:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   34.3611: real time   34.3693

 eigenvalue-minimisations  :  4700
 total energy-change (2. order) :-0.1171556E+04  (-0.1125877E+04)
 number of electron     718.0000000 magnetization       1.7800000
 augmentation part      718.0000000 magnetization       1.7800000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -51804.45624343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2518.37757364
  PAW double counting   =     28172.99526068   -29120.44013265
  entropy T*S    EENTRO =        -0.00491395
  eigenvalues    EBANDS =     -7626.11533444
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1456.76582487 eV

  energy without entropy =    -1456.76091092  energy(sigma->0) =    -1456.76336789


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




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


    TRIAL :  cpu time   42.0776: real time   42.0871
    CORREC:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   42.0837: real time   42.0931

 eigenvalue-minimisations  :  6050
 total energy-change (2. order) :-0.1076118E+03  (-0.1038949E+03)
 number of electron     718.0000000 magnetization       1.7800000
 augmentation part      718.0000000 magnetization       1.7800000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -51804.45624343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2518.37757364
  PAW double counting   =     28172.99526068   -29120.44013265
  entropy T*S    EENTRO =        -0.00468131
  eigenvalues    EBANDS =     -7733.72738048
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.37763826 eV

  energy without entropy =    -1564.37295695  energy(sigma->0) =    -1564.37529761


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




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


    TRIAL :  cpu time   43.6665: real time   43.6764
    CORREC:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7283: real time    0.7285
    --------------------------------------------
      LOOP:  cpu time   44.3979: real time   44.4081

 eigenvalue-minimisations  :  6300
 total energy-change (2. order) :-0.3440500E+01  (-0.3398139E+01)
 number of electron     718.0000004 magnetization       2.9459411
 augmentation part       56.8308204 magnetization       2.3148664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -51804.45624343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2518.37757364
  PAW double counting   =     28172.99526068   -29120.44013265
  entropy T*S    EENTRO =        -0.00457339
  eigenvalues    EBANDS =     -7737.16798882
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1567.81813869 eV

  energy without entropy =    -1567.81356530  energy(sigma->0) =    -1567.81585200


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




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


    POTLOK:  cpu time    0.3478: real time    0.3480
    SETDIJ:  cpu time    0.0335: real time    0.0335
    TRIAL :  cpu time   15.4798: real time   15.4868
    CORREC:  cpu time    3.9198: real time    3.9214
    CHARGE:  cpu time    0.6790: real time    0.6793
    --------------------------------------------
      LOOP:  cpu time   20.4631: real time   20.4721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2176935E+04  (-0.1644334E+05)
 number of electron     718.0000013 magnetization       0.0152363
 augmentation part       87.5622151 magnetization       0.0450057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -49652.56232218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2620.93707347
  PAW double counting   =     64667.62470538   -65089.06898126
  entropy T*S    EENTRO =        -0.00551986
  eigenvalues    EBANDS =     -8340.68730849
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =       609.11655883 eV

  energy without entropy =      609.12207868  energy(sigma->0) =      609.11931875


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




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


    POTLOK:  cpu time    0.3265: real time    0.3265
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   15.2648: real time   15.2683
    CORREC:  cpu time    4.1618: real time    4.1628
    CHARGE:  cpu time    0.7118: real time    0.7120
    --------------------------------------------
      LOOP:  cpu time   20.4992: real time   20.5039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1446868E+04  (-0.2854253E+03)
 number of electron     718.0000013 magnetization      -0.0000000
 augmentation part       83.0658535 magnetization       0.0611989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -57270.96659409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2696.47417154
  PAW double counting   =     69398.36331355   -71022.81357159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1041.68133721
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =      -837.75157237 eV

  energy without entropy =     -837.75157237  energy(sigma->0) =     -837.75157237


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




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


    POTLOK:  cpu time    0.3135: real time    0.3135
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   15.1865: real time   15.1903
    CORREC:  cpu time    4.3689: real time    4.3699
    CHARGE:  cpu time    0.7124: real time    0.7126
    --------------------------------------------
      LOOP:  cpu time   20.6156: real time   20.6206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3382286E+03  (-0.9727884E+02)
 number of electron     718.0000013 magnetization      -0.0000000
 augmentation part       78.5218610 magnetization       0.0592057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -55591.97098132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2667.81019933
  PAW double counting   =     69106.43784085   -70460.35307246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3300.78210890
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.98015722 eV

  energy without entropy =    -1175.98015722  energy(sigma->0) =    -1175.98015722


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




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


    POTLOK:  cpu time    0.6717: real time    0.6717
    SETDIJ:  cpu time    0.0556: real time    0.0556
    TRIAL :  cpu time   18.9893: real time   18.9939
    CORREC:  cpu time    5.0386: real time    5.0397
    CHARGE:  cpu time    0.7369: real time    0.7372
    --------------------------------------------
      LOOP:  cpu time   25.4933: real time   25.4992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1356111E+03  (-0.2269723E+02)
 number of electron     718.0000013 magnetization       2.0000000
 augmentation part       76.9324736 magnetization       1.0828226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -54346.48169737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2642.30718840
  PAW double counting   =     68633.37066977   -69769.23973912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4874.42565033
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1311.59126336 eV

  energy without entropy =    -1311.59126336  energy(sigma->0) =    -1311.59126336


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




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


    POTLOK:  cpu time    0.6402: real time    0.6403
    SETDIJ:  cpu time    0.0780: real time    0.0780
    TRIAL :  cpu time   17.2760: real time   17.2799
    CORREC:  cpu time    5.0504: real time    5.0516
    CHARGE:  cpu time    0.7246: real time    0.7246
    --------------------------------------------
      LOOP:  cpu time   23.7698: real time   23.7752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3462804E+02  (-0.2743820E+02)
 number of electron     718.0000013 magnetization       0.0000000
 augmentation part       75.3011546 magnetization       0.0492859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -54060.48166885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2633.01128592
  PAW double counting   =     68551.94604055   -69613.39715270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5260.17576908
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1346.21929888 eV

  energy without entropy =    -1346.21929888  energy(sigma->0) =    -1346.21929888


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




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


    POTLOK:  cpu time    0.5936: real time    0.5937
    SETDIJ:  cpu time    0.0490: real time    0.0490
    TRIAL :  cpu time   18.7471: real time   18.7516
    CORREC:  cpu time    4.5045: real time    4.5056
    CHARGE:  cpu time    0.7102: real time    0.7104
    --------------------------------------------
      LOOP:  cpu time   24.6054: real time   24.6113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2492211E+02  (-0.1738183E+02)
 number of electron     718.0000012 magnetization       2.0000000
 augmentation part       75.0258010 magnetization       1.0748358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53636.81710371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2621.88710457
  PAW double counting   =     68619.07953474   -69608.83251440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5769.33639054
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1371.14140404 eV

  energy without entropy =    -1371.14140404  energy(sigma->0) =    -1371.14140404


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




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


    POTLOK:  cpu time    0.5551: real time    0.5551
    SETDIJ:  cpu time    0.0654: real time    0.0654
    TRIAL :  cpu time   18.4362: real time   18.4404
    CORREC:  cpu time    4.2686: real time    4.2696
    CHARGE:  cpu time    0.7598: real time    0.7598
    --------------------------------------------
      LOOP:  cpu time   24.0860: real time   24.0912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2175367E+02  (-0.7399313E+01)
 number of electron     718.0000012 magnetization       2.0000000
 augmentation part       75.7158085 magnetization       1.0591768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53571.52029176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2617.53386571
  PAW double counting   =     68848.11054017   -69825.15557979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5864.74157687
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1392.89507726 eV

  energy without entropy =    -1392.89507726  energy(sigma->0) =    -1392.89507726


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




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


    POTLOK:  cpu time    0.4879: real time    0.4881
    SETDIJ:  cpu time    0.0458: real time    0.0458
    TRIAL :  cpu time   16.1073: real time   16.1111
    CORREC:  cpu time    4.1524: real time    4.1532
    CHARGE:  cpu time    0.7273: real time    0.7275
    --------------------------------------------
      LOOP:  cpu time   21.5215: real time   21.5266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6934729E+01  (-0.3918063E+01)
 number of electron     718.0000013 magnetization       2.0000000
 augmentation part       75.4311380 magnetization       1.0388552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53616.42311949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2619.04884794
  PAW double counting   =     69085.23723884   -70090.46428064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5800.10645781
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1399.82980587 eV

  energy without entropy =    -1399.82980587  energy(sigma->0) =    -1399.82980587


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




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


    POTLOK:  cpu time    0.3303: real time    0.3304
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   15.4063: real time   15.4100
    CORREC:  cpu time    4.0679: real time    4.0687
    CHARGE:  cpu time    0.7318: real time    0.7320
    --------------------------------------------
      LOOP:  cpu time   20.5706: real time   20.5756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3929205E+01  (-0.2392357E+01)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.1852015 magnetization       1.0240571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53516.66643467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2616.68984657
  PAW double counting   =     69159.59889583   -70152.75128699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5913.50799696
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1403.75901093 eV

  energy without entropy =    -1403.75901093  energy(sigma->0) =    -1403.75901093


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




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


    POTLOK:  cpu time    0.3323: real time    0.3323
    SETDIJ:  cpu time    0.0342: real time    0.0344
    TRIAL :  cpu time   16.1411: real time   16.1447
    CORREC:  cpu time    4.1333: real time    4.1342
    CHARGE:  cpu time    0.7239: real time    0.7241
    --------------------------------------------
      LOOP:  cpu time   21.3657: real time   21.3708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2389665E+01  (-0.8726466E+00)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.4368886 magnetization       1.0209472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53471.50867192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.06741601
  PAW double counting   =     69192.64728247   -70174.60245637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5970.63021104
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1406.14867557 eV

  energy without entropy =    -1406.14867557  energy(sigma->0) =    -1406.14867557


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




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


    POTLOK:  cpu time    0.3546: real time    0.3546
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   15.4079: real time   15.4117
    CORREC:  cpu time    4.1194: real time    4.1204
    CHARGE:  cpu time    0.7091: real time    0.7093
    --------------------------------------------
      LOOP:  cpu time   20.6252: real time   20.6302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8571182E+00  (-0.6101425E+00)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.4773081 magnetization       1.0129780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53522.72684772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2616.40950392
  PAW double counting   =     69229.17946118   -70220.52921089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5912.21666553
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1407.00579375 eV

  energy without entropy =    -1407.00579375  energy(sigma->0) =    -1407.00579375


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




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


    POTLOK:  cpu time    0.3479: real time    0.3480
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   15.4782: real time   15.4819
    CORREC:  cpu time    4.8178: real time    4.8190
    CHARGE:  cpu time    0.8816: real time    0.8818
    --------------------------------------------
      LOOP:  cpu time   21.5599: real time   21.5648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6099233E+00  (-0.3276843E+00)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.2911307 magnetization       1.0042003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53535.01498623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2616.76464081
  PAW double counting   =     69217.54362668   -70210.08365502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5899.70330861
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1407.61571709 eV

  energy without entropy =    -1407.61571709  energy(sigma->0) =    -1407.61571709


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




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


    POTLOK:  cpu time    0.5515: real time    0.5515
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   17.0440: real time   17.0483
    CORREC:  cpu time    4.2626: real time    4.2636
    CHARGE:  cpu time    0.7222: real time    0.7224
    --------------------------------------------
      LOOP:  cpu time   22.6148: real time   22.6202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3281139E+00  (-0.1702008E+00)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3310586 magnetization       1.0025946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53510.21489803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.81512546
  PAW double counting   =     69160.91979826   -70145.83006691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5931.51175503
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1407.94383097 eV

  energy without entropy =    -1407.94383097  energy(sigma->0) =    -1407.94383097


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




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


    POTLOK:  cpu time    0.3335: real time    0.3335
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   19.6291: real time   19.6337
    CORREC:  cpu time    4.1902: real time    4.1912
    CHARGE:  cpu time    0.7425: real time    0.7425
    --------------------------------------------
      LOOP:  cpu time   24.9297: real time   24.9354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1701186E+00  (-0.1068463E+00)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3930251 magnetization       1.0066379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53514.82661249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.87767812
  PAW double counting   =     69109.92861486   -70096.47738039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5925.49421501
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.11394962 eV

  energy without entropy =    -1408.11394962  energy(sigma->0) =    -1408.11394962


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




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


    POTLOK:  cpu time    0.3315: real time    0.3317
    SETDIJ:  cpu time    0.0349: real time    0.0349
    TRIAL :  cpu time   16.8528: real time   16.8568
    CORREC:  cpu time    4.3921: real time    4.3929
    CHARGE:  cpu time    0.7663: real time    0.7666
    --------------------------------------------
      LOOP:  cpu time   22.3786: real time   22.3839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1068281E+00  (-0.4188203E-01)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3311990 magnetization       1.0110285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53514.56474224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2616.03028691
  PAW double counting   =     69054.65236684   -70043.82467134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5923.39198319
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.22077773 eV

  energy without entropy =    -1408.22077773  energy(sigma->0) =    -1408.22077773


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




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


    POTLOK:  cpu time    0.3756: real time    0.3758
    SETDIJ:  cpu time    0.0337: real time    0.0337
    TRIAL :  cpu time   17.5755: real time   17.5797
    CORREC:  cpu time    5.3537: real time    5.3549
    CHARGE:  cpu time    0.8021: real time    0.8023
    --------------------------------------------
      LOOP:  cpu time   24.1419: real time   24.1476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4193701E-01  (-0.3117635E-01)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3218119 magnetization       1.0163888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53499.77937039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.62957685
  PAW double counting   =     69009.04110079   -69995.89049687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5940.14149042
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.26271474 eV

  energy without entropy =    -1408.26271474  energy(sigma->0) =    -1408.26271474


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




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


    POTLOK:  cpu time    0.7660: real time    0.7662
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time   18.5324: real time   18.5368
    CORREC:  cpu time    4.5442: real time    4.5453
    CHARGE:  cpu time    0.7734: real time    0.7734
    --------------------------------------------
      LOOP:  cpu time   24.6639: real time   24.6695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3117516E-01  (-0.1643494E-01)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3590574 magnetization       1.0190246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53496.73282568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.49267268
  PAW double counting   =     68968.17667364   -69954.95301610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5943.15535972
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.29388990 eV

  energy without entropy =    -1408.29388990  energy(sigma->0) =    -1408.29388990


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




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


    POTLOK:  cpu time    0.3584: real time    0.3586
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   16.8437: real time   16.8478
    CORREC:  cpu time    4.8941: real time    4.8951
    CHARGE:  cpu time    0.7627: real time    0.7629
    --------------------------------------------
      LOOP:  cpu time   22.8933: real time   22.8988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1643406E-01  (-0.9725238E-02)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3395894 magnetization       1.0185948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53501.54098445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.64164166
  PAW double counting   =     68947.94350303   -69936.49935196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5936.73309753
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.31032396 eV

  energy without entropy =    -1408.31032396  energy(sigma->0) =    -1408.31032396


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




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


    POTLOK:  cpu time    0.4182: real time    0.4182
    SETDIJ:  cpu time    0.0353: real time    0.0353
    TRIAL :  cpu time   17.7987: real time   17.8030
    CORREC:  cpu time    4.4983: real time    4.4994
    CHARGE:  cpu time    0.7683: real time    0.7685
    --------------------------------------------
      LOOP:  cpu time   23.5197: real time   23.5253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9725047E-02  (-0.7243545E-02)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3209478 magnetization       1.0172197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53499.02127526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.55023456
  PAW double counting   =     68932.19984951   -69920.16058026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5939.76624285
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.32004901 eV

  energy without entropy =    -1408.32004901  energy(sigma->0) =    -1408.32004901


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




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


    POTLOK:  cpu time    0.4530: real time    0.4530
    SETDIJ:  cpu time    0.0340: real time    0.0340
    TRIAL :  cpu time   17.2189: real time   17.2233
    CORREC:  cpu time    4.6597: real time    4.6606
    CHARGE:  cpu time    0.7635: real time    0.7637
    --------------------------------------------
      LOOP:  cpu time   23.1300: real time   23.1356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7243714E-02  (-0.4206412E-02)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3403560 magnetization       1.0171236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53499.21848180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.48237441
  PAW double counting   =     68921.19813901   -69908.48984062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5940.17744901
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.32729273 eV

  energy without entropy =    -1408.32729273  energy(sigma->0) =    -1408.32729273


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




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


    POTLOK:  cpu time    0.4473: real time    0.4473
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time   17.3350: real time   17.3389
    CORREC:  cpu time    4.2118: real time    4.2128
    CHARGE:  cpu time    0.7082: real time    0.7084
    --------------------------------------------
      LOOP:  cpu time   22.7374: real time   22.7425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4206460E-02  (-0.3402410E-02)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3409559 magnetization       1.0176152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53504.41826448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.61070486
  PAW double counting   =     68918.30562603   -69906.33859769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5934.36893318
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.33149919 eV

  energy without entropy =    -1408.33149919  energy(sigma->0) =    -1408.33149919


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




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


    POTLOK:  cpu time    0.4789: real time    0.4789
    SETDIJ:  cpu time    0.0346: real time    0.0346
    TRIAL :  cpu time   16.8305: real time   16.8346
    CORREC:  cpu time    4.7260: real time    4.7270
    CHARGE:  cpu time    0.6511: real time    0.6514
    --------------------------------------------
      LOOP:  cpu time   22.7219: real time   22.7272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3402534E-02  (-0.1897438E-02)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3299155 magnetization       1.0180854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53505.23409023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.64919425
  PAW double counting   =     68914.81241341   -69902.76889984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5933.67148460
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.33490172 eV

  energy without entropy =    -1408.33490172  energy(sigma->0) =    -1408.33490172


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




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


    POTLOK:  cpu time    0.5215: real time    0.5217
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   16.6639: real time   16.6678
    CORREC:  cpu time    4.4780: real time    4.4790
    CHARGE:  cpu time    0.7713: real time    0.7715
    --------------------------------------------
      LOOP:  cpu time   22.4691: real time   22.4744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1897128E-02  (-0.1325470E-02)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3378859 magnetization       1.0189217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53503.63455707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.61050953
  PAW double counting   =     68912.39013600   -69899.83599589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5935.74485671
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.33679885 eV

  energy without entropy =    -1408.33679885  energy(sigma->0) =    -1408.33679885


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




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


    POTLOK:  cpu time    0.4928: real time    0.4930
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time   16.9131: real time   16.9171
    CORREC:  cpu time    4.8606: real time    4.8618
    CHARGE:  cpu time    0.7770: real time    0.7772
    --------------------------------------------
      LOOP:  cpu time   23.0787: real time   23.0842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1325545E-02  (-0.8106246E-03)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3415431 magnetization       1.0195671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53504.32305301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.65603989
  PAW double counting   =     68913.28736192   -69901.02960590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5934.80683258
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.33812439 eV

  energy without entropy =    -1408.33812439  energy(sigma->0) =    -1408.33812439


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




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


    POTLOK:  cpu time    0.3619: real time    0.3619
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   17.8069: real time   17.8113
    CORREC:  cpu time    4.2819: real time    4.2829
    CHARGE:  cpu time    0.6990: real time    0.6991
    --------------------------------------------
      LOOP:  cpu time   23.1840: real time   23.1894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8106093E-03  (-0.4250488E-03)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3360072 magnetization       1.0194955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53504.10160092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.67819781
  PAW double counting   =     68914.79434768   -69902.67836439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5934.90948048
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.33893500 eV

  energy without entropy =    -1408.33893500  energy(sigma->0) =    -1408.33893500


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




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


    POTLOK:  cpu time    0.3685: real time    0.3687
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time   16.6464: real time   16.6502
    CORREC:  cpu time    4.3310: real time    4.3321
    CHARGE:  cpu time    0.7282: real time    0.7284
    --------------------------------------------
      LOOP:  cpu time   22.1087: real time   22.1139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4250483E-03  (-0.2780353E-03)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3371965 magnetization       1.0190637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53503.37128612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.65269600
  PAW double counting   =     68916.26796109   -69903.92729027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5935.83940603
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.33936005 eV

  energy without entropy =    -1408.33936005  energy(sigma->0) =    -1408.33936005


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




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


    POTLOK:  cpu time    0.3228: real time    0.3228
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   17.2419: real time   17.2458
    CORREC:  cpu time    4.3150: real time    4.3161
    CHARGE:  cpu time    0.6847: real time    0.6850
    --------------------------------------------
      LOOP:  cpu time   22.5985: real time   22.6038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2780732E-03  (-0.1396290E-03)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3391286 magnetization       1.0187246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53504.14132110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.65798004
  PAW double counting   =     68918.82351775   -69906.53404611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5935.02373399
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.33963812 eV

  energy without entropy =    -1408.33963812  energy(sigma->0) =    -1408.33963812


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




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


    POTLOK:  cpu time    0.4367: real time    0.4367
    SETDIJ:  cpu time    0.0332: real time    0.0334
    TRIAL :  cpu time   17.1244: real time   17.1284
    CORREC:  cpu time    4.2136: real time    4.2144
    CHARGE:  cpu time    0.7330: real time    0.7332
    --------------------------------------------
      LOOP:  cpu time   22.5420: real time   22.5473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1397046E-03  (-0.9176561E-04)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3367641 magnetization       1.0185245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53504.61226394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.66644854
  PAW double counting   =     68920.88198171   -69908.67376792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5934.48014149
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.33977783 eV

  energy without entropy =    -1408.33977783  energy(sigma->0) =    -1408.33977783


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




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


    POTLOK:  cpu time    0.3375: real time    0.3375
    SETDIJ:  cpu time    0.0356: real time    0.0356
    TRIAL :  cpu time   16.6097: real time   16.6137
    CORREC:  cpu time    4.4760: real time    4.4770
    CHARGE:  cpu time    0.8584: real time    0.8586
    --------------------------------------------
      LOOP:  cpu time   22.3182: real time   22.3234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9175073E-04  (-0.5246630E-04)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3366646 magnetization       1.0185412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53504.18185129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.65359263
  PAW double counting   =     68922.34637672   -69910.04307645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5934.99287649
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.33986958 eV

  energy without entropy =    -1408.33986958  energy(sigma->0) =    -1408.33986958


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




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


    POTLOK:  cpu time    0.4375: real time    0.4375
    SETDIJ:  cpu time    0.0425: real time    0.0425
    TRIAL :  cpu time   17.9497: real time   17.9539
    CORREC:  cpu time    4.7249: real time    4.7261
    CHARGE:  cpu time    0.8754: real time    0.8754
    --------------------------------------------
      LOOP:  cpu time   24.0312: real time   24.0366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5250722E-04  (-0.3189978E-04)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3381782 magnetization       1.0187083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53504.06847638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.65197583
  PAW double counting   =     68923.49266533   -69911.18501389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5935.10903826
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.33992209 eV

  energy without entropy =    -1408.33992209  energy(sigma->0) =    -1408.33992209


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




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


    POTLOK:  cpu time    0.5775: real time    0.5777
    SETDIJ:  cpu time    0.1048: real time    0.1048
    TRIAL :  cpu time   18.4640: real time   18.4682
    CORREC:  cpu time    4.5357: real time    4.5367
    CHARGE:  cpu time    0.8519: real time    0.8521
    --------------------------------------------
      LOOP:  cpu time   24.5351: real time   24.5407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3188806E-04  (-0.2129942E-04)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3376863 magnetization       1.0188370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53504.11603485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.65874589
  PAW double counting   =     68924.40839737   -69912.16092383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5935.00810384
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.33995397 eV

  energy without entropy =    -1408.33995397  energy(sigma->0) =    -1408.33995397


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




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


    POTLOK:  cpu time    0.3311: real time    0.3311
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   16.6086: real time   16.6125
    CORREC:  cpu time    4.3711: real time    4.3718
    CHARGE:  cpu time    0.7351: real time    0.7353
    --------------------------------------------
      LOOP:  cpu time   22.0801: real time   22.0848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2129863E-04  (-0.1197795E-04)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3372872 magnetization       1.0188333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53503.92147960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.65570756
  PAW double counting   =     68924.89940667   -69912.62953940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5935.22203580
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.33997527 eV

  energy without entropy =    -1408.33997527  energy(sigma->0) =    -1408.33997527


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




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


    POTLOK:  cpu time    0.3605: real time    0.3607
    SETDIJ:  cpu time    0.0371: real time    0.0371
    TRIAL :  cpu time   16.8930: real time   16.8967
    CORREC:  cpu time    4.7743: real time    4.7756
    CHARGE:  cpu time    0.8034: real time    0.8036
    --------------------------------------------
      LOOP:  cpu time   22.8692: real time   22.8747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1196266E-04  (-0.8330627E-05)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3378303 magnetization       1.0187720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53503.89610834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.65273327
  PAW double counting   =     68925.17769159   -69912.88960926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5935.26265978
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.33998724 eV

  energy without entropy =    -1408.33998724  energy(sigma->0) =    -1408.33998724


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




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


    POTLOK:  cpu time    0.4194: real time    0.4194
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time   16.4017: real time   16.4055
    CORREC:  cpu time    4.2475: real time    4.2485
    CHARGE:  cpu time    0.7292: real time    0.7294
    --------------------------------------------
      LOOP:  cpu time   21.8329: real time   21.8379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8340459E-05  (-0.4929405E-05)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3377962 magnetization       1.0187418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53504.01271028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.65411505
  PAW double counting   =     68925.44354470   -69913.17601637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5935.12689397
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.33999558 eV

  energy without entropy =    -1408.33999558  energy(sigma->0) =    -1408.33999558


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




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


    POTLOK:  cpu time    0.3812: real time    0.3813
    SETDIJ:  cpu time    0.0343: real time    0.0343
    TRIAL :  cpu time   16.4241: real time   16.4280
    CORREC:  cpu time    4.3377: real time    4.3385
    CHARGE:  cpu time    0.7319: real time    0.7321
    --------------------------------------------
      LOOP:  cpu time   21.9103: real time   21.9153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4902984E-05  (-0.3008122E-05)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3375881 magnetization       1.0187418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53503.97700347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.65303243
  PAW double counting   =     68925.55199199   -69913.28165833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5935.16432838
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.34000048 eV

  energy without entropy =    -1408.34000048  energy(sigma->0) =    -1408.34000048


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




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


    POTLOK:  cpu time    0.3798: real time    0.3800
    SETDIJ:  cpu time    0.0785: real time    0.0785
    TRIAL :  cpu time   17.6352: real time   17.6393
    CORREC:  cpu time    4.7518: real time    4.7531
    CHARGE:  cpu time    0.8629: real time    0.8629
    --------------------------------------------
      LOOP:  cpu time   23.7091: real time   23.7147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2994253E-05  (-0.1322767E-05)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3378382 magnetization       1.0187437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53503.91626303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.65129372
  PAW double counting   =     68925.59282017   -69913.31282867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5935.23299095
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.34000347 eV

  energy without entropy =    -1408.34000347  energy(sigma->0) =    -1408.34000347


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




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


    POTLOK:  cpu time    0.4406: real time    0.4408
    SETDIJ:  cpu time    0.0345: real time    0.0345
    TRIAL :  cpu time   16.1514: real time   16.1552
    CORREC:  cpu time    4.4331: real time    4.4341
    CHARGE:  cpu time    0.7620: real time    0.7622
    --------------------------------------------
      LOOP:  cpu time   21.8228: real time   21.8279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1317749E-05  (-0.1449565E-05)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3377632 magnetization       1.0187602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53503.95544733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.65242140
  PAW double counting   =     68925.61358520   -69913.34386939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5935.18465995
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.34000479 eV

  energy without entropy =    -1408.34000479  energy(sigma->0) =    -1408.34000479


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




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


    POTLOK:  cpu time    0.3523: real time    0.3523
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time   15.6810: real time   15.6848
    CORREC:  cpu time    4.6661: real time    4.6671
    CHARGE:  cpu time    0.8109: real time    0.8111
    --------------------------------------------
      LOOP:  cpu time   21.5451: real time   21.5501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1551234E-05  (-0.5057753E-06)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3377680 magnetization       1.0187721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53503.93563072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.65197768
  PAW double counting   =     68925.59743531   -69913.32405313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5935.20770077
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.34000634 eV

  energy without entropy =    -1408.34000634  energy(sigma->0) =    -1408.34000634


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




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


    POTLOK:  cpu time    0.4903: real time    0.4903
    SETDIJ:  cpu time    0.0346: real time    0.0346
    TRIAL :  cpu time   16.1043: real time   16.1080
    CORREC:  cpu time    4.6825: real time    4.6834
    CHARGE:  cpu time    0.7742: real time    0.7744
    --------------------------------------------
      LOOP:  cpu time   22.0869: real time   22.0918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5486872E-06  (-0.5603949E-06)
 number of electron     718.0000013 magnetization       2.0000001
 augmentation part       75.3378805 magnetization       1.0187647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       861.20204165
  Ewald energy   TEWEN  =     19454.69316551
  -Hartree energ DENC   =    -53503.93725629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2615.65220057
  PAW double counting   =     68925.59729278   -69913.32257052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5935.20763872
  atomic energy  EATOM  =     36086.98275813
  ---------------------------------------------------
  free energy    TOTEN  =     -1408.34000689 eV

  energy without entropy =    -1408.34000689  energy(sigma->0) =    -1408.34000689


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


  average scaling for gradient   0.7432


 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 -70.5174       2 -70.6150       3 -70.4348       4 -70.4817       5 -70.3953
       6 -71.7397       7 -70.7307       8 -71.6299       9 -38.3374      10 -38.3757
      11 -38.3334      12 -38.3382      13 -38.4512      14 -38.4856      15 -38.4397
      16 -38.3766      17 -37.7768      18 -37.8372      19 -37.7868      20 -37.7234
      21 -37.6415      22 -37.7002      23 -37.6468      24 -37.5540      25 -37.6498
      26 -37.7040      27 -37.6416      28 -37.5922      29 -37.3313      30 -37.3399
      31 -37.3379      32 -37.2792      33 -37.4480      34 -37.4415      35 -37.4348
      36 -37.3838      37 -37.3374      38 -37.3357      39 -37.3317      40 -37.2878
      41 -38.5203      42 -38.4637      43 -38.4955      44 -38.1848      45 -38.4126
      46 -38.4759      47 -38.4279      48 -38.3765      49 -37.3557      50 -37.3327
      51 -37.3204      52 -37.3750      53 -37.4717      54 -37.4536      55 -37.4231
      56 -37.4568      57 -37.4165      58 -37.3813      59 -37.3596      60 -37.4204
      61 -37.7492      62 -37.8221      63 -37.8338      64 -37.7647      65 -37.8565
      66 -37.9190      67 -37.9196      68 -37.8572      69 -37.7395      70 -37.7938
      71 -37.7485      72 -37.8149      73 -36.6920      74 -36.9864      75 -37.0254
      76 -37.0289      77 -55.9687      78 -56.0111      79 -55.9665      80 -55.9211
      81 -55.9609      82 -56.0394      83 -55.9550      84 -55.9511      85 -55.0899
      86 -55.0960      87 -55.0760      88 -55.0860      89 -55.8700      90 -55.8892
      91 -55.8518      92 -55.8610      93 -55.8874      94 -55.9106      95 -55.8681
      96 -55.8420      97 -55.1450      98 -55.1697      99 -55.1280     100 -55.0796
     101 -55.9908     102 -56.0259     103 -55.9718     104 -55.9612     105 -55.9826
     106 -56.0124     107 -55.9608     108 -55.9841     109 -55.2133     110 -55.2492
     111 -55.2431     112 -55.1878     113 -55.9974     114 -56.0388     115 -56.0216
     116 -55.9415     117 -55.9909     118 -56.0333     119 -56.0081     120 -55.9403
     121 -55.2274     122 -55.2593     123 -55.2275     124 -55.1763     125 -54.3509
     126 -54.4072     127 -54.3542     128 -54.2841     129 -53.9991     130 -54.0028
     131 -54.0082     132 -53.9499     133 -55.8844     134 -55.9421     135 -55.9137
     136 -55.8272     137 -55.9102     138 -55.9602     139 -55.9363     140 -55.8306
     141 -55.2230     142 -55.1711     143 -55.2034     144 -55.0418     145 -56.1329
     146 -56.0620     147 -56.0946     148 -55.9700     149 -55.9447     150 -56.0350
     151 -55.9876     152 -55.9253     153 -55.1276     154 -55.2008     155 -55.1531
     156 -55.0751     157 -54.0162     158 -53.9857     159 -53.9666     160 -54.0164
     161 -54.4447     162 -54.5016     163 -54.5131     164 -54.4473     165 -53.3136
     166 -70.8422     167 -70.9319     168 -70.8489     169 -70.8096     170 -71.5984
     171 -71.6641     172 -71.6002     173 -71.6603     174 -70.6921     175 -70.7798
     176 -70.7173     177 -70.7496     178 -69.5477     179 -69.5792     180 -69.5345
     181 -69.5234     182 -69.5223     183 -69.5541     184 -69.5078     185 -69.5311
     186 -69.5843     187 -69.5417     188 -69.5663     189 -69.4805     190 -69.5590
     191 -69.6019     192 -69.5742     193 -69.4952     194 -71.0448     195 -71.0029
     196 -71.0394     197 -70.9256     198 -71.7094     199 -71.7900     200 -71.7264
     201 -71.7449     202 -70.6997     203 -70.8789     204 -70.7756     205 -70.7726
     206 -74.9874
 
 
 
 E-fermi :  -0.5297     XC(G=0):  -6.5899     alpha+bet : -5.4922


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8628      1.00000
      2     -23.6942      1.00000
      3     -23.6365      1.00000
      4     -23.6157      1.00000
      5     -23.5652      1.00000
      6     -23.5597      1.00000
      7     -23.4969      1.00000
      8     -23.4754      1.00000
      9     -20.6509      1.00000
     10     -20.6215      1.00000
     11     -20.5965      1.00000
     12     -20.5633      1.00000
     13     -20.4737      1.00000
     14     -20.4397      1.00000
     15     -20.4217      1.00000
     16     -20.3939      1.00000
     17     -18.8898      1.00000
     18     -18.8587      1.00000
     19     -18.8329      1.00000
     20     -18.8001      1.00000
     21     -18.7314      1.00000
     22     -18.6831      1.00000
     23     -18.6698      1.00000
     24     -18.6577      1.00000
     25     -18.6315      1.00000
     26     -18.5675      1.00000
     27     -18.5111      1.00000
     28     -18.4701      1.00000
     29     -18.4565      1.00000
     30     -18.4195      1.00000
     31     -18.4064      1.00000
     32     -18.3482      1.00000
     33     -17.9372      1.00000
     34     -17.8284      1.00000
     35     -17.8107      1.00000
     36     -17.7760      1.00000
     37     -17.7444      1.00000
     38     -17.5964      1.00000
     39     -17.5532      1.00000
     40     -17.5214      1.00000
     41     -17.4871      1.00000
     42     -16.8338      1.00000
     43     -16.7994      1.00000
     44     -16.7691      1.00000
     45     -16.7372      1.00000
     46     -16.0839      1.00000
     47     -16.0521      1.00000
     48     -16.0356      1.00000
     49     -15.9969      1.00000
     50     -15.4927      1.00000
     51     -15.4583      1.00000
     52     -15.4242      1.00000
     53     -15.3960      1.00000
     54     -14.9577      1.00000
     55     -14.9126      1.00000
     56     -14.9033      1.00000
     57     -14.8877      1.00000
     58     -14.8531      1.00000
     59     -14.8379      1.00000
     60     -14.8243      1.00000
     61     -14.7823      1.00000
     62     -14.6758      1.00000
     63     -14.6063      1.00000
     64     -14.5854      1.00000
     65     -14.5538      1.00000
     66     -13.5722      1.00000
     67     -13.5064      1.00000
     68     -13.5008      1.00000
     69     -13.4341      1.00000
     70     -13.1671      1.00000
     71     -13.1417      1.00000
     72     -13.1115      1.00000
     73     -13.0816      1.00000
     74     -12.9972      1.00000
     75     -12.9832      1.00000
     76     -12.9432      1.00000
     77     -12.8920      1.00000
     78     -12.8121      1.00000
     79     -12.7557      1.00000
     80     -12.7391      1.00000
     81     -12.6460      1.00000
     82     -12.4198      1.00000
     83     -12.3655      1.00000
     84     -12.3395      1.00000
     85     -12.3095      1.00000
     86     -12.3090      1.00000
     87     -12.1663      1.00000
     88     -12.1172      1.00000
     89     -12.1044      1.00000
     90     -12.0675      1.00000
     91     -11.7605      1.00000
     92     -11.7151      1.00000
     93     -11.6955      1.00000
     94     -11.6626      1.00000
     95     -11.2945      1.00000
     96     -11.2371      1.00000
     97     -11.2211      1.00000
     98     -11.1991      1.00000
     99     -11.1653      1.00000
    100     -11.0905      1.00000
    101     -11.0763      1.00000
    102     -11.0291      1.00000
    103     -10.9668      1.00000
    104     -10.9587      1.00000
    105     -10.9559      1.00000
    106     -10.9479      1.00000
    107     -10.8990      1.00000
    108     -10.8471      1.00000
    109     -10.7903      1.00000
    110     -10.7426      1.00000
    111     -10.5565      1.00000
    112     -10.5057      1.00000
    113     -10.4677      1.00000
    114     -10.4438      1.00000
    115     -10.0816      1.00000
    116      -9.9334      1.00000
    117      -9.8966      1.00000
    118      -9.8419      1.00000
    119      -9.4771      1.00000
    120      -9.4313      1.00000
    121      -9.4108      1.00000
    122      -9.4056      1.00000
    123      -9.3547      1.00000
    124      -9.2621      1.00000
    125      -9.2361      1.00000
    126      -9.1841      1.00000
    127      -9.1453      1.00000
    128      -9.1157      1.00000
    129      -9.0919      1.00000
    130      -9.0728      1.00000
    131      -9.0649      1.00000
    132      -9.0527      1.00000
    133      -9.0427      1.00000
    134      -9.0164      1.00000
    135      -8.5500      1.00000
    136      -8.3980      1.00000
    137      -8.3921      1.00000
    138      -8.3136      1.00000
    139      -8.3003      1.00000
    140      -8.2687      1.00000
    141      -8.2257      1.00000
    142      -8.1099      1.00000
    143      -7.8309      1.00000
    144      -7.8089      1.00000
    145      -7.7871      1.00000
    146      -7.7754      1.00000
    147      -7.7645      1.00000
    148      -7.7252      1.00000
    149      -7.7165      1.00000
    150      -7.6430      1.00000
    151      -7.5101      1.00000
    152      -7.4956      1.00000
    153      -7.4485      1.00000
    154      -7.4314      1.00000
    155      -7.3987      1.00000
    156      -7.3520      1.00000
    157      -7.3335      1.00000
    158      -7.3187      1.00000
    159      -7.2946      1.00000
    160      -7.2324      1.00000
    161      -7.1776      1.00000
    162      -7.1689      1.00000
    163      -7.1653      1.00000
    164      -7.1230      1.00000
    165      -7.0967      1.00000
    166      -7.0701      1.00000
    167      -7.0468      1.00000
    168      -7.0217      1.00000
    169      -7.0175      1.00000
    170      -6.9472      1.00000
    171      -6.9449      1.00000
    172      -6.9346      1.00000
    173      -6.9046      1.00000
    174      -6.8851      1.00000
    175      -6.8464      1.00000
    176      -6.8175      1.00000
    177      -6.8046      1.00000
    178      -6.7703      1.00000
    179      -6.7368      1.00000
    180      -6.6967      1.00000
    181      -6.6756      1.00000
    182      -6.6608      1.00000
    183      -6.6206      1.00000
    184      -6.5557      1.00000
    185      -6.5268      1.00000
    186      -6.4991      1.00000
    187      -6.3946      1.00000
    188      -6.3495      1.00000
    189      -6.3187      1.00000
    190      -6.2716      1.00000
    191      -6.2499      1.00000
    192      -6.1836      1.00000
    193      -6.1805      1.00000
    194      -6.1392      1.00000
    195      -6.1053      1.00000
    196      -6.0509      1.00000
    197      -6.0297      1.00000
    198      -6.0141      1.00000
    199      -5.9894      1.00000
    200      -5.9753      1.00000
    201      -5.9335      1.00000
    202      -5.9169      1.00000
    203      -5.8920      1.00000
    204      -5.8374      1.00000
    205      -5.8251      1.00000
    206      -5.7750      1.00000
    207      -5.7295      1.00000
    208      -5.7083      1.00000
    209      -5.6411      1.00000
    210      -5.6303      1.00000
    211      -5.5758      1.00000
    212      -5.4611      1.00000
    213      -5.4452      1.00000
    214      -5.3947      1.00000
    215      -5.3805      1.00000
    216      -5.3720      1.00000
    217      -5.3597      1.00000
    218      -5.3340      1.00000
    219      -5.3167      1.00000
    220      -5.3012      1.00000
    221      -5.2897      1.00000
    222      -5.2807      1.00000
    223      -5.1955      1.00000
    224      -5.1679      1.00000
    225      -5.0813      1.00000
    226      -5.0392      1.00000
    227      -5.0170      1.00000
    228      -4.9778      1.00000
    229      -4.9474      1.00000
    230      -4.9332      1.00000
    231      -4.9212      1.00000
    232      -4.9023      1.00000
    233      -4.8949      1.00000
    234      -4.8543      1.00000
    235      -4.8173      1.00000
    236      -4.8038      1.00000
    237      -4.7866      1.00000
    238      -4.7690      1.00000
    239      -4.7570      1.00000
    240      -4.7401      1.00000
    241      -4.7094      1.00000
    242      -4.6889      1.00000
    243      -4.6702      1.00000
    244      -4.6544      1.00000
    245      -4.6443      1.00000
    246      -4.6045      1.00000
    247      -4.5858      1.00000
    248      -4.5720      1.00000
    249      -4.5624      1.00000
    250      -4.5402      1.00000
    251      -4.5186      1.00000
    252      -4.5085      1.00000
    253      -4.4902      1.00000
    254      -4.4777      1.00000
    255      -4.4625      1.00000
    256      -4.4477      1.00000
    257      -4.4269      1.00000
    258      -4.4263      1.00000
    259      -4.4086      1.00000
    260      -4.3885      1.00000
    261      -4.3665      1.00000
    262      -4.3376      1.00000
    263      -4.3107      1.00000
    264      -4.3076      1.00000
    265      -4.2895      1.00000
    266      -4.2798      1.00000
    267      -4.2609      1.00000
    268      -4.2476      1.00000
    269      -4.2389      1.00000
    270      -4.2088      1.00000
    271      -4.1650      1.00000
    272      -4.1481      1.00000
    273      -4.1364      1.00000
    274      -4.1163      1.00000
    275      -4.0784      1.00000
    276      -4.0406      1.00000
    277      -4.0310      1.00000
    278      -4.0125      1.00000
    279      -3.9981      1.00000
    280      -3.9699      1.00000
    281      -3.9486      1.00000
    282      -3.9291      1.00000
    283      -3.9085      1.00000
    284      -3.7890      1.00000
    285      -3.7468      1.00000
    286      -3.6906      1.00000
    287      -3.6760      1.00000
    288      -3.3340      1.00000
    289      -3.1590      1.00000
    290      -3.1364      1.00000
    291      -3.1076      1.00000
    292      -3.0838      1.00000
    293      -3.0412      1.00000
    294      -3.0296      1.00000
    295      -2.8894      1.00000
    296      -2.8713      1.00000
    297      -2.8652      1.00000
    298      -2.8427      1.00000
    299      -2.8065      1.00000
    300      -2.8020      1.00000
    301      -2.7369      1.00000
    302      -2.6761      1.00000
    303      -2.6578      1.00000
    304      -2.5978      1.00000
    305      -2.5447      1.00000
    306      -2.4666      1.00000
    307      -2.4647      1.00000
    308      -2.4237      1.00000
    309      -2.4031      1.00000
    310      -2.3383      1.00000
    311      -2.2676      1.00000
    312      -2.2345      1.00000
    313      -2.1984      1.00000
    314      -2.0981      1.00000
    315      -2.0572      1.00000
    316      -2.0514      1.00000
    317      -2.0288      1.00000
    318      -2.0062      1.00000
    319      -1.9918      1.00000
    320      -1.9479      1.00000
    321      -1.9066      1.00000
    322      -1.9032      1.00000
    323      -1.8741      1.00000
    324      -1.8158      1.00000
    325      -1.7950      1.00000
    326      -1.7647      1.00000
    327      -1.7457      1.00000
    328      -1.7297      1.00000
    329      -1.7172      1.00000
    330      -1.6679      1.00000
    331      -1.6596      1.00000
    332      -1.6407      1.00000
    333      -1.6235      1.00000
    334      -1.6137      1.00000
    335      -1.5737      1.00000
    336      -1.5676      1.00000
    337      -1.5638      1.00000
    338      -1.5429      1.00000
    339      -1.5293      1.00000
    340      -1.4893      1.00000
    341      -1.4777      1.00000
    342      -1.4713      1.00000
    343      -1.4468      1.00000
    344      -1.4148      1.00000
    345      -1.3967      1.00000
    346      -1.3719      1.00000
    347      -1.3488      1.00000
    348      -1.3035      1.00000
    349      -1.2565      1.00000
    350      -1.1551      1.00000
    351      -1.1298      1.00000
    352      -1.0563      1.00000
    353      -0.9691      1.00000
    354      -0.8931      1.00000
    355      -0.8360      1.00000
    356      -0.7757      1.00000
    357      -0.7539      1.00000
    358      -0.7000      1.00000
    359      -0.6245      1.00000
    360      -0.6058      1.00000
    361       0.6171      0.00000
    362       0.6823      0.00000
    363       0.7356      0.00000
    364       0.7586      0.00000
    365       0.7709      0.00000
    366       0.8704      0.00000
    367       0.8913      0.00000
    368       0.9167      0.00000
    369       2.0933      0.00000
    370       2.1181      0.00000
    371       2.1341      0.00000
    372       2.1843      0.00000
    373       2.2048      0.00000
    374       2.2308      0.00000
    375       2.2483      0.00000
    376       2.2642      0.00000
    377       2.6037      0.00000
    378       2.6322      0.00000
    379       2.6679      0.00000
    380       2.6982      0.00000
    381       2.7110      0.00000
    382       2.7226      0.00000
    383       2.7315      0.00000
    384       2.7636      0.00000
    385       2.9729      0.00000
    386       3.0373      0.00000
    387       3.0784      0.00000
    388       3.1311      0.00000
    389       3.1552      0.00000
    390       3.2249      0.00000
    391       3.2595      0.00000
    392       3.3103      0.00000
    393       3.3333      0.00000
    394       3.5367      0.00000
    395       3.6845      0.00000
    396       3.7274      0.00000
    397       3.8262      0.00000
    398       3.9114      0.00000
    399       4.0707      0.00000
    400       4.1627      0.00000
    401       4.1682      0.00000
    402       4.2754      0.00000
    403       4.3298      0.00000
    404       4.3703      0.00000
    405       4.3976      0.00000
    406       4.4266      0.00000
    407       4.4495      0.00000
    408       4.5312      0.00000
    409       4.6079      0.00000
    410       4.6283      0.00000
    411       4.6897      0.00000
    412       4.7303      0.00000
    413       4.7970      0.00000
    414       4.8804      0.00000
    415       4.9008      0.00000
    416       4.9320      0.00000
    417       4.9479      0.00000
    418       4.9646      0.00000
    419       4.9701      0.00000
    420       4.9933      0.00000
    421       5.0231      0.00000
    422       5.1405      0.00000
    423       5.1449      0.00000
    424       5.1826      0.00000
    425       5.2034      0.00000
    426       5.2120      0.00000
    427       5.2546      0.00000
    428       5.2861      0.00000
    429       5.3103      0.00000
    430       5.3710      0.00000
    431       5.4465      0.00000
    432       5.4781      0.00000
    433       5.5442      0.00000
    434       5.5658      0.00000
    435       5.5981      0.00000
    436       5.6359      0.00000
    437       5.6776      0.00000
    438       5.7651      0.00000
    439       5.8103      0.00000
    440       5.8694      0.00000
    441       5.9025      0.00000
    442       5.9268      0.00000
    443       5.9598      0.00000
    444       6.0359      0.00000
    445       6.1042      0.00000
    446       6.1158      0.00000
    447       6.1344      0.00000
    448       6.1558      0.00000
    449       6.1744      0.00000
    450       6.2417      0.00000
    451       6.2826      0.00000
    452       6.3508      0.00000
    453       6.3793      0.00000
    454       6.4234      0.00000
    455       6.5283      0.00000
    456       6.5503      0.00000
    457       6.6004      0.00000
    458       6.6278      0.00000
    459       6.7108      0.00000
    460       6.7679      0.00000
    461       6.8052      0.00000
    462       6.8586      0.00000
    463       6.8959      0.00000
    464       6.9171      0.00000
    465       6.9767      0.00000
    466       7.0008      0.00000
    467       7.0726      0.00000
    468       7.1244      0.00000
    469       7.2134      0.00000
    470       7.3308      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8624      1.00000
      2     -23.6921      1.00000
      3     -23.6376      1.00000
      4     -23.6185      1.00000
      5     -23.5643      1.00000
      6     -23.5593      1.00000
      7     -23.4965      1.00000
      8     -23.4759      1.00000
      9     -20.6508      1.00000
     10     -20.6214      1.00000
     11     -20.5966      1.00000
     12     -20.5634      1.00000
     13     -20.4737      1.00000
     14     -20.4397      1.00000
     15     -20.4217      1.00000
     16     -20.3939      1.00000
     17     -18.8896      1.00000
     18     -18.8586      1.00000
     19     -18.8328      1.00000
     20     -18.7998      1.00000
     21     -18.7296      1.00000
     22     -18.6794      1.00000
     23     -18.6668      1.00000
     24     -18.6573      1.00000
     25     -18.6323      1.00000
     26     -18.5491      1.00000
     27     -18.4971      1.00000
     28     -18.4763      1.00000
     29     -18.4678      1.00000
     30     -18.4329      1.00000
     31     -18.3991      1.00000
     32     -18.3709      1.00000
     33     -17.9353      1.00000
     34     -17.8259      1.00000
     35     -17.8130      1.00000
     36     -17.7742      1.00000
     37     -17.7455      1.00000
     38     -17.5961      1.00000
     39     -17.5549      1.00000
     40     -17.5145      1.00000
     41     -17.4931      1.00000
     42     -16.8310      1.00000
     43     -16.8008      1.00000
     44     -16.7662      1.00000
     45     -16.7416      1.00000
     46     -16.0826      1.00000
     47     -16.0574      1.00000
     48     -16.0312      1.00000
     49     -15.9984      1.00000
     50     -15.4919      1.00000
     51     -15.4597      1.00000
     52     -15.4220      1.00000
     53     -15.3969      1.00000
     54     -14.9531      1.00000
     55     -14.9122      1.00000
     56     -14.8997      1.00000
     57     -14.8855      1.00000
     58     -14.8570      1.00000
     59     -14.8411      1.00000
     60     -14.8193      1.00000
     61     -14.7854      1.00000
     62     -14.6620      1.00000
     63     -14.6060      1.00000
     64     -14.5952      1.00000
     65     -14.5653      1.00000
     66     -13.5428      1.00000
     67     -13.5130      1.00000
     68     -13.4882      1.00000
     69     -13.4617      1.00000
     70     -13.1665      1.00000
     71     -13.1398      1.00000
     72     -13.1099      1.00000
     73     -13.0832      1.00000
     74     -13.0051      1.00000
     75     -12.9980      1.00000
     76     -12.9205      1.00000
     77     -12.9138      1.00000
     78     -12.7802      1.00000
     79     -12.7556      1.00000
     80     -12.7248      1.00000
     81     -12.6869      1.00000
     82     -12.4197      1.00000
     83     -12.3656      1.00000
     84     -12.3397      1.00000
     85     -12.3098      1.00000
     86     -12.3088      1.00000
     87     -12.1730      1.00000
     88     -12.1314      1.00000
     89     -12.0874      1.00000
     90     -12.0617      1.00000
     91     -11.7562      1.00000
     92     -11.7179      1.00000
     93     -11.6959      1.00000
     94     -11.6645      1.00000
     95     -11.2692      1.00000
     96     -11.2343      1.00000
     97     -11.2011      1.00000
     98     -11.1614      1.00000
     99     -11.1215      1.00000
    100     -11.0638      1.00000
    101     -11.0551      1.00000
    102     -11.0368      1.00000
    103     -11.0075      1.00000
    104     -10.9748      1.00000
    105     -10.9273      1.00000
    106     -10.9128      1.00000
    107     -10.9044      1.00000
    108     -10.8562      1.00000
    109     -10.8511      1.00000
    110     -10.8274      1.00000
    111     -10.5557      1.00000
    112     -10.5042      1.00000
    113     -10.4682      1.00000
    114     -10.4434      1.00000
    115      -9.9971      1.00000
    116      -9.9624      1.00000
    117      -9.9303      1.00000
    118      -9.8990      1.00000
    119      -9.4665      1.00000
    120      -9.4239      1.00000
    121      -9.3949      1.00000
    122      -9.3656      1.00000
    123      -9.3391      1.00000
    124      -9.3138      1.00000
    125      -9.2484      1.00000
    126      -9.2169      1.00000
    127      -9.1397      1.00000
    128      -9.1148      1.00000
    129      -9.1076      1.00000
    130      -9.0823      1.00000
    131      -9.0687      1.00000
    132      -9.0428      1.00000
    133      -9.0293      1.00000
    134      -9.0271      1.00000
    135      -8.4886      1.00000
    136      -8.4702      1.00000
    137      -8.3833      1.00000
    138      -8.3382      1.00000
    139      -8.3229      1.00000
    140      -8.2683      1.00000
    141      -8.2375      1.00000
    142      -8.1627      1.00000
    143      -7.8251      1.00000
    144      -7.8093      1.00000
    145      -7.7811      1.00000
    146      -7.7708      1.00000
    147      -7.7338      1.00000
    148      -7.7254      1.00000
    149      -7.6880      1.00000
    150      -7.6788      1.00000
    151      -7.5200      1.00000
    152      -7.4901      1.00000
    153      -7.4305      1.00000
    154      -7.4030      1.00000
    155      -7.3725      1.00000
    156      -7.3575      1.00000
    157      -7.3369      1.00000
    158      -7.3236      1.00000
    159      -7.2553      1.00000
    160      -7.2404      1.00000
    161      -7.1442      1.00000
    162      -7.1298      1.00000
    163      -7.1205      1.00000
    164      -7.1066      1.00000
    165      -7.0835      1.00000
    166      -7.0475      1.00000
    167      -7.0393      1.00000
    168      -7.0239      1.00000
    169      -7.0204      1.00000
    170      -7.0111      1.00000
    171      -6.9974      1.00000
    172      -6.9499      1.00000
    173      -6.9324      1.00000
    174      -6.8974      1.00000
    175      -6.8888      1.00000
    176      -6.8621      1.00000
    177      -6.7995      1.00000
    178      -6.7855      1.00000
    179      -6.7303      1.00000
    180      -6.6995      1.00000
    181      -6.6737      1.00000
    182      -6.6481      1.00000
    183      -6.6051      1.00000
    184      -6.5818      1.00000
    185      -6.5245      1.00000
    186      -6.5036      1.00000
    187      -6.3964      1.00000
    188      -6.3541      1.00000
    189      -6.3134      1.00000
    190      -6.2749      1.00000
    191      -6.1384      1.00000
    192      -6.1067      1.00000
    193      -6.0815      1.00000
    194      -6.0620      1.00000
    195      -6.0404      1.00000
    196      -6.0146      1.00000
    197      -5.9935      1.00000
    198      -5.9792      1.00000
    199      -5.9413      1.00000
    200      -5.9390      1.00000
    201      -5.9175      1.00000
    202      -5.9110      1.00000
    203      -5.8914      1.00000
    204      -5.8805      1.00000
    205      -5.8629      1.00000
    206      -5.8595      1.00000
    207      -5.7401      1.00000
    208      -5.7260      1.00000
    209      -5.7064      1.00000
    210      -5.6982      1.00000
    211      -5.5966      1.00000
    212      -5.4435      1.00000
    213      -5.4257      1.00000
    214      -5.3947      1.00000
    215      -5.3782      1.00000
    216      -5.3655      1.00000
    217      -5.3411      1.00000
    218      -5.3388      1.00000
    219      -5.3192      1.00000
    220      -5.3075      1.00000
    221      -5.2761      1.00000
    222      -5.2711      1.00000
    223      -5.2432      1.00000
    224      -5.2313      1.00000
    225      -5.1726      1.00000
    226      -5.1048      1.00000
    227      -5.0567      1.00000
    228      -5.0145      1.00000
    229      -5.0011      1.00000
    230      -4.9633      1.00000
    231      -4.8953      1.00000
    232      -4.8855      1.00000
    233      -4.8579      1.00000
    234      -4.8462      1.00000
    235      -4.8272      1.00000
    236      -4.8134      1.00000
    237      -4.7978      1.00000
    238      -4.7558      1.00000
    239      -4.7381      1.00000
    240      -4.7267      1.00000
    241      -4.6990      1.00000
    242      -4.6829      1.00000
    243      -4.6782      1.00000
    244      -4.6612      1.00000
    245      -4.6319      1.00000
    246      -4.6128      1.00000
    247      -4.5946      1.00000
    248      -4.5751      1.00000
    249      -4.5416      1.00000
    250      -4.5270      1.00000
    251      -4.5136      1.00000
    252      -4.5043      1.00000
    253      -4.4794      1.00000
    254      -4.4749      1.00000
    255      -4.4601      1.00000
    256      -4.4512      1.00000
    257      -4.4400      1.00000
    258      -4.4124      1.00000
    259      -4.4040      1.00000
    260      -4.3764      1.00000
    261      -4.3645      1.00000
    262      -4.3486      1.00000
    263      -4.3209      1.00000
    264      -4.3025      1.00000
    265      -4.2986      1.00000
    266      -4.2944      1.00000
    267      -4.2418      1.00000
    268      -4.2176      1.00000
    269      -4.1986      1.00000
    270      -4.1946      1.00000
    271      -4.1749      1.00000
    272      -4.1701      1.00000
    273      -4.1317      1.00000
    274      -4.1247      1.00000
    275      -4.0787      1.00000
    276      -4.0688      1.00000
    277      -4.0616      1.00000
    278      -4.0425      1.00000
    279      -4.0042      1.00000
    280      -3.9565      1.00000
    281      -3.9446      1.00000
    282      -3.9356      1.00000
    283      -3.8698      1.00000
    284      -3.7551      1.00000
    285      -3.7384      1.00000
    286      -3.6850      1.00000
    287      -3.6722      1.00000
    288      -3.3285      1.00000
    289      -3.1551      1.00000
    290      -3.1328      1.00000
    291      -3.1064      1.00000
    292      -3.0908      1.00000
    293      -3.0483      1.00000
    294      -3.0218      1.00000
    295      -2.8861      1.00000
    296      -2.8820      1.00000
    297      -2.8672      1.00000
    298      -2.8394      1.00000
    299      -2.8316      1.00000
    300      -2.8003      1.00000
    301      -2.7263      1.00000
    302      -2.6810      1.00000
    303      -2.6497      1.00000
    304      -2.5919      1.00000
    305      -2.5603      1.00000
    306      -2.4892      1.00000
    307      -2.4382      1.00000
    308      -2.4264      1.00000
    309      -2.4105      1.00000
    310      -2.3367      1.00000
    311      -2.2632      1.00000
    312      -2.2191      1.00000
    313      -2.2077      1.00000
    314      -2.0769      1.00000
    315      -2.0694      1.00000
    316      -2.0390      1.00000
    317      -2.0276      1.00000
    318      -2.0121      1.00000
    319      -1.9694      1.00000
    320      -1.9468      1.00000
    321      -1.9246      1.00000
    322      -1.8983      1.00000
    323      -1.8744      1.00000
    324      -1.8464      1.00000
    325      -1.7856      1.00000
    326      -1.7648      1.00000
    327      -1.7479      1.00000
    328      -1.7141      1.00000
    329      -1.6966      1.00000
    330      -1.6555      1.00000
    331      -1.6467      1.00000
    332      -1.6384      1.00000
    333      -1.6329      1.00000
    334      -1.6192      1.00000
    335      -1.5941      1.00000
    336      -1.5809      1.00000
    337      -1.5602      1.00000
    338      -1.5517      1.00000
    339      -1.5406      1.00000
    340      -1.5118      1.00000
    341      -1.5038      1.00000
    342      -1.4790      1.00000
    343      -1.4657      1.00000
    344      -1.4280      1.00000
    345      -1.3809      1.00000
    346      -1.3344      1.00000
    347      -1.3134      1.00000
    348      -1.2779      1.00000
    349      -1.2453      1.00000
    350      -1.2333      1.00000
    351      -1.1059      1.00000
    352      -1.0624      1.00000
    353      -0.9554      1.00000
    354      -0.8963      1.00000
    355      -0.8630      1.00000
    356      -0.8063      1.00000
    357      -0.7446      1.00000
    358      -0.6835      1.00000
    359      -0.6376      1.00000
    360      -0.6153      1.00000
    361       0.6221      0.00000
    362       0.6748      0.00000
    363       0.7378      0.00000
    364       0.7618      0.00000
    365       0.7988      0.00000
    366       0.8312      0.00000
    367       0.8997      0.00000
    368       0.9169      0.00000
    369       2.1024      0.00000
    370       2.1232      0.00000
    371       2.1373      0.00000
    372       2.2058      0.00000
    373       2.2175      0.00000
    374       2.2209      0.00000
    375       2.2480      0.00000
    376       2.2567      0.00000
    377       2.6281      0.00000
    378       2.6377      0.00000
    379       2.6613      0.00000
    380       2.6946      0.00000
    381       2.7034      0.00000
    382       2.7262      0.00000
    383       2.7313      0.00000
    384       2.7486      0.00000
    385       2.9952      0.00000
    386       3.0627      0.00000
    387       3.1119      0.00000
    388       3.1616      0.00000
    389       3.1750      0.00000
    390       3.2119      0.00000
    391       3.2493      0.00000
    392       3.2768      0.00000
    393       3.4285      0.00000
    394       3.4462      0.00000
    395       3.6553      0.00000
    396       3.7682      0.00000
    397       3.8883      0.00000
    398       3.9417      0.00000
    399       4.0270      0.00000
    400       4.0601      0.00000
    401       4.1235      0.00000
    402       4.1774      0.00000
    403       4.2328      0.00000
    404       4.2738      0.00000
    405       4.2965      0.00000
    406       4.3557      0.00000
    407       4.4840      0.00000
    408       4.5167      0.00000
    409       4.5748      0.00000
    410       4.6805      0.00000
    411       4.6920      0.00000
    412       4.7634      0.00000
    413       4.7758      0.00000
    414       4.8663      0.00000
    415       4.8986      0.00000
    416       4.9246      0.00000
    417       4.9337      0.00000
    418       4.9859      0.00000
    419       5.0140      0.00000
    420       5.0910      0.00000
    421       5.1370      0.00000
    422       5.1453      0.00000
    423       5.1616      0.00000
    424       5.1904      0.00000
    425       5.1975      0.00000
    426       5.3353      0.00000
    427       5.3617      0.00000
    428       5.3959      0.00000
    429       5.4375      0.00000
    430       5.4652      0.00000
    431       5.5243      0.00000
    432       5.5476      0.00000
    433       5.5875      0.00000
    434       5.6116      0.00000
    435       5.6495      0.00000
    436       5.6909      0.00000
    437       5.7073      0.00000
    438       5.7934      0.00000
    439       5.8693      0.00000
    440       5.8769      0.00000
    441       5.9127      0.00000
    442       5.9574      0.00000
    443       5.9819      0.00000
    444       6.0096      0.00000
    445       6.0739      0.00000
    446       6.1066      0.00000
    447       6.1306      0.00000
    448       6.1536      0.00000
    449       6.2118      0.00000
    450       6.2601      0.00000
    451       6.3017      0.00000
    452       6.3256      0.00000
    453       6.3939      0.00000
    454       6.4354      0.00000
    455       6.4978      0.00000
    456       6.5150      0.00000
    457       6.6079      0.00000
    458       6.6431      0.00000
    459       6.6878      0.00000
    460       6.7101      0.00000
    461       6.7619      0.00000
    462       6.8029      0.00000
    463       6.8224      0.00000
    464       6.8927      0.00000
    465       6.9555      0.00000
    466       7.0329      0.00000
    467       7.1116      0.00000
    468       7.1594      0.00000
    469       7.2078      0.00000
    470       7.2767      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8241      1.00000
      2     -23.6929      1.00000
      3     -23.6340      1.00000
      4     -23.6049      1.00000
      5     -23.5504      1.00000
      6     -23.5352      1.00000
      7     -23.4959      1.00000
      8     -23.4741      1.00000
      9     -20.6504      1.00000
     10     -20.6213      1.00000
     11     -20.5965      1.00000
     12     -20.5629      1.00000
     13     -20.4734      1.00000
     14     -20.4392      1.00000
     15     -20.4216      1.00000
     16     -20.3934      1.00000
     17     -18.8878      1.00000
     18     -18.8584      1.00000
     19     -18.8329      1.00000
     20     -18.7993      1.00000
     21     -18.7152      1.00000
     22     -18.6741      1.00000
     23     -18.6576      1.00000
     24     -18.6364      1.00000
     25     -18.6246      1.00000
     26     -18.5667      1.00000
     27     -18.4830      1.00000
     28     -18.4638      1.00000
     29     -18.4415      1.00000
     30     -18.4173      1.00000
     31     -18.3527      1.00000
     32     -18.3459      1.00000
     33     -17.8562      1.00000
     34     -17.8159      1.00000
     35     -17.7786      1.00000
     36     -17.7434      1.00000
     37     -17.6002      1.00000
     38     -17.5545      1.00000
     39     -17.5207      1.00000
     40     -17.4863      1.00000
     41     -16.8730      1.00000
     42     -16.8061      1.00000
     43     -16.7747      1.00000
     44     -16.7436      1.00000
     45     -16.7358      1.00000
     46     -16.0831      1.00000
     47     -16.0518      1.00000
     48     -16.0356      1.00000
     49     -15.9965      1.00000
     50     -15.4810      1.00000
     51     -15.4532      1.00000
     52     -15.4232      1.00000
     53     -15.3936      1.00000
     54     -14.9486      1.00000
     55     -14.9085      1.00000
     56     -14.8990      1.00000
     57     -14.8842      1.00000
     58     -14.8513      1.00000
     59     -14.8354      1.00000
     60     -14.8238      1.00000
     61     -14.7804      1.00000
     62     -14.6717      1.00000
     63     -14.6055      1.00000
     64     -14.5810      1.00000
     65     -14.5522      1.00000
     66     -13.5694      1.00000
     67     -13.5053      1.00000
     68     -13.4997      1.00000
     69     -13.4334      1.00000
     70     -13.1568      1.00000
     71     -13.1385      1.00000
     72     -13.1103      1.00000
     73     -13.0796      1.00000
     74     -12.9966      1.00000
     75     -12.9830      1.00000
     76     -12.9430      1.00000
     77     -12.8918      1.00000
     78     -12.8119      1.00000
     79     -12.7556      1.00000
     80     -12.7389      1.00000
     81     -12.6459      1.00000
     82     -12.4109      1.00000
     83     -12.3626      1.00000
     84     -12.3393      1.00000
     85     -12.3076      1.00000
     86     -12.3068      1.00000
     87     -12.1614      1.00000
     88     -12.1130      1.00000
     89     -12.1039      1.00000
     90     -12.0662      1.00000
     91     -11.7528      1.00000
     92     -11.7114      1.00000
     93     -11.6945      1.00000
     94     -11.6613      1.00000
     95     -11.2885      1.00000
     96     -11.2349      1.00000
     97     -11.2198      1.00000
     98     -11.1873      1.00000
     99     -11.1609      1.00000
    100     -11.0872      1.00000
    101     -11.0673      1.00000
    102     -11.0204      1.00000
    103     -10.9586      1.00000
    104     -10.9535      1.00000
    105     -10.9517      1.00000
    106     -10.9431      1.00000
    107     -10.8974      1.00000
    108     -10.8413      1.00000
    109     -10.7797      1.00000
    110     -10.7303      1.00000
    111     -10.5442      1.00000
    112     -10.4984      1.00000
    113     -10.4662      1.00000
    114     -10.4409      1.00000
    115     -10.0743      1.00000
    116      -9.9294      1.00000
    117      -9.8879      1.00000
    118      -9.8403      1.00000
    119      -9.4697      1.00000
    120      -9.4242      1.00000
    121      -9.4097      1.00000
    122      -9.4005      1.00000
    123      -9.3526      1.00000
    124      -9.2527      1.00000
    125      -9.2321      1.00000
    126      -9.1794      1.00000
    127      -9.1316      1.00000
    128      -9.1085      1.00000
    129      -9.0848      1.00000
    130      -9.0723      1.00000
    131      -9.0603      1.00000
    132      -9.0454      1.00000
    133      -9.0369      1.00000
    134      -9.0127      1.00000
    135      -8.5413      1.00000
    136      -8.3837      1.00000
    137      -8.3785      1.00000
    138      -8.3085      1.00000
    139      -8.2891      1.00000
    140      -8.2652      1.00000
    141      -8.2200      1.00000
    142      -8.0918      1.00000
    143      -7.8198      1.00000
    144      -7.7954      1.00000
    145      -7.7817      1.00000
    146      -7.7684      1.00000
    147      -7.7606      1.00000
    148      -7.7232      1.00000
    149      -7.7079      1.00000
    150      -7.6356      1.00000
    151      -7.4952      1.00000
    152      -7.4862      1.00000
    153      -7.4377      1.00000
    154      -7.4279      1.00000
    155      -7.3915      1.00000
    156      -7.3445      1.00000
    157      -7.3306      1.00000
    158      -7.3117      1.00000
    159      -7.2910      1.00000
    160      -7.2290      1.00000
    161      -7.1748      1.00000
    162      -7.1659      1.00000
    163      -7.1594      1.00000
    164      -7.1205      1.00000
    165      -7.0942      1.00000
    166      -7.0674      1.00000
    167      -7.0445      1.00000
    168      -7.0177      1.00000
    169      -7.0116      1.00000
    170      -6.9440      1.00000
    171      -6.9417      1.00000
    172      -6.9327      1.00000
    173      -6.9017      1.00000
    174      -6.8805      1.00000
    175      -6.8418      1.00000
    176      -6.8128      1.00000
    177      -6.7986      1.00000
    178      -6.7680      1.00000
    179      -6.7339      1.00000
    180      -6.6949      1.00000
    181      -6.6735      1.00000
    182      -6.6561      1.00000
    183      -6.6140      1.00000
    184      -6.5537      1.00000
    185      -6.5240      1.00000
    186      -6.4954      1.00000
    187      -6.3920      1.00000
    188      -6.3475      1.00000
    189      -6.3172      1.00000
    190      -6.2682      1.00000
    191      -6.1830      1.00000
    192      -6.1759      1.00000
    193      -6.1749      1.00000
    194      -6.1384      1.00000
    195      -6.0501      1.00000
    196      -6.0443      1.00000
    197      -6.0266      1.00000
    198      -6.0116      1.00000
    199      -5.9882      1.00000
    200      -5.9744      1.00000
    201      -5.9331      1.00000
    202      -5.9160      1.00000
    203      -5.8873      1.00000
    204      -5.8353      1.00000
    205      -5.8235      1.00000
    206      -5.7287      1.00000
    207      -5.6942      1.00000
    208      -5.6683      1.00000
    209      -5.6331      1.00000
    210      -5.6133      1.00000
    211      -5.4595      1.00000
    212      -5.4444      1.00000
    213      -5.4071      1.00000
    214      -5.3911      1.00000
    215      -5.3759      1.00000
    216      -5.3573      1.00000
    217      -5.3468      1.00000
    218      -5.3212      1.00000
    219      -5.3035      1.00000
    220      -5.2953      1.00000
    221      -5.2816      1.00000
    222      -5.1765      1.00000
    223      -5.1151      1.00000
    224      -5.0689      1.00000
    225      -5.0156      1.00000
    226      -5.0033      1.00000
    227      -4.9571      1.00000
    228      -4.9400      1.00000
    229      -4.9227      1.00000
    230      -4.9183      1.00000
    231      -4.8902      1.00000
    232      -4.8855      1.00000
    233      -4.8501      1.00000
    234      -4.8056      1.00000
    235      -4.7923      1.00000
    236      -4.7754      1.00000
    237      -4.7632      1.00000
    238      -4.7449      1.00000
    239      -4.7060      1.00000
    240      -4.6887      1.00000
    241      -4.6808      1.00000
    242      -4.6596      1.00000
    243      -4.6442      1.00000
    244      -4.6302      1.00000
    245      -4.6155      1.00000
    246      -4.5824      1.00000
    247      -4.5687      1.00000
    248      -4.5576      1.00000
    249      -4.5258      1.00000
    250      -4.5230      1.00000
    251      -4.5055      1.00000
    252      -4.4912      1.00000
    253      -4.4771      1.00000
    254      -4.4591      1.00000
    255      -4.4477      1.00000
    256      -4.4232      1.00000
    257      -4.4180      1.00000
    258      -4.3972      1.00000
    259      -4.3833      1.00000
    260      -4.3721      1.00000
    261      -4.3471      1.00000
    262      -4.3109      1.00000
    263      -4.3042      1.00000
    264      -4.2947      1.00000
    265      -4.2800      1.00000
    266      -4.2676      1.00000
    267      -4.2511      1.00000
    268      -4.2389      1.00000
    269      -4.2234      1.00000
    270      -4.1615      1.00000
    271      -4.1526      1.00000
    272      -4.1355      1.00000
    273      -4.1236      1.00000
    274      -4.0799      1.00000
    275      -4.0326      1.00000
    276      -4.0241      1.00000
    277      -4.0144      1.00000
    278      -3.9969      1.00000
    279      -3.9741      1.00000
    280      -3.9556      1.00000
    281      -3.9185      1.00000
    282      -3.9034      1.00000
    283      -3.7815      1.00000
    284      -3.7481      1.00000
    285      -3.6860      1.00000
    286      -3.6749      1.00000
    287      -3.4324      1.00000
    288      -3.1384      1.00000
    289      -3.1074      1.00000
    290      -3.0840      1.00000
    291      -3.0731      1.00000
    292      -3.0404      1.00000
    293      -2.8764      1.00000
    294      -2.8633      1.00000
    295      -2.8464      1.00000
    296      -2.8086      1.00000
    297      -2.7994      1.00000
    298      -2.7710      1.00000
    299      -2.6985      1.00000
    300      -2.6348      1.00000
    301      -2.6188      1.00000
    302      -2.5693      1.00000
    303      -2.5376      1.00000
    304      -2.5004      1.00000
    305      -2.4592      1.00000
    306      -2.4335      1.00000
    307      -2.3818      1.00000
    308      -2.3217      1.00000
    309      -2.2480      1.00000
    310      -2.2299      1.00000
    311      -2.1838      1.00000
    312      -2.1353      1.00000
    313      -2.1004      1.00000
    314      -2.0676      1.00000
    315      -2.0466      1.00000
    316      -2.0251      1.00000
    317      -2.0034      1.00000
    318      -1.9934      1.00000
    319      -1.9801      1.00000
    320      -1.9289      1.00000
    321      -1.8927      1.00000
    322      -1.8861      1.00000
    323      -1.8582      1.00000
    324      -1.7974      1.00000
    325      -1.7854      1.00000
    326      -1.7542      1.00000
    327      -1.7353      1.00000
    328      -1.7193      1.00000
    329      -1.7039      1.00000
    330      -1.6622      1.00000
    331      -1.6486      1.00000
    332      -1.6319      1.00000
    333      -1.6098      1.00000
    334      -1.5857      1.00000
    335      -1.5686      1.00000
    336      -1.5611      1.00000
    337      -1.5569      1.00000
    338      -1.5311      1.00000
    339      -1.5223      1.00000
    340      -1.4737      1.00000
    341      -1.4685      1.00000
    342      -1.4469      1.00000
    343      -1.4145      1.00000
    344      -1.3889      1.00000
    345      -1.3620      1.00000
    346      -1.3413      1.00000
    347      -1.3178      1.00000
    348      -1.2258      1.00000
    349      -1.1431      1.00000
    350      -1.0795      1.00000
    351      -0.9469      1.00000
    352      -0.8321      1.00000
    353      -0.7866      1.00000
    354      -0.7580      1.00000
    355      -0.7368      1.00000
    356      -0.6920      1.00000
    357      -0.6149      1.00000
    358      -0.5920      1.00000
    359      -0.2399      0.00000
    360       0.0827      0.00000
    361       0.6291      0.00000
    362       0.6855      0.00000
    363       0.7522      0.00000
    364       0.7692      0.00000
    365       0.7825      0.00000
    366       0.8784      0.00000
    367       0.8999      0.00000
    368       0.9451      0.00000
    369       2.0968      0.00000
    370       2.1262      0.00000
    371       2.1535      0.00000
    372       2.1959      0.00000
    373       2.2221      0.00000
    374       2.2364      0.00000
    375       2.2543      0.00000
    376       2.2945      0.00000
    377       2.6071      0.00000
    378       2.6362      0.00000
    379       2.6714      0.00000
    380       2.6996      0.00000
    381       2.7134      0.00000
    382       2.7260      0.00000
    383       2.7383      0.00000
    384       2.7674      0.00000
    385       2.9809      0.00000
    386       3.0418      0.00000
    387       3.0939      0.00000
    388       3.1396      0.00000
    389       3.1637      0.00000
    390       3.2328      0.00000
    391       3.2693      0.00000
    392       3.3294      0.00000
    393       3.3502      0.00000
    394       3.5548      0.00000
    395       3.7004      0.00000
    396       3.7678      0.00000
    397       3.8420      0.00000
    398       3.9157      0.00000
    399       4.0797      0.00000
    400       4.1717      0.00000
    401       4.1923      0.00000
    402       4.2825      0.00000
    403       4.3378      0.00000
    404       4.3841      0.00000
    405       4.3992      0.00000
    406       4.4448      0.00000
    407       4.4610      0.00000
    408       4.5435      0.00000
    409       4.6107      0.00000
    410       4.6529      0.00000
    411       4.6926      0.00000
    412       4.7413      0.00000
    413       4.7988      0.00000
    414       4.8887      0.00000
    415       4.9052      0.00000
    416       4.9389      0.00000
    417       4.9562      0.00000
    418       4.9698      0.00000
    419       4.9724      0.00000
    420       5.0010      0.00000
    421       5.0263      0.00000
    422       5.1465      0.00000
    423       5.1488      0.00000
    424       5.1937      0.00000
    425       5.2054      0.00000
    426       5.2192      0.00000
    427       5.2584      0.00000
    428       5.2903      0.00000
    429       5.3126      0.00000
    430       5.3736      0.00000
    431       5.4509      0.00000
    432       5.4854      0.00000
    433       5.5479      0.00000
    434       5.5696      0.00000
    435       5.5999      0.00000
    436       5.6446      0.00000
    437       5.6706      0.00000
    438       5.7868      0.00000
    439       5.8248      0.00000
    440       5.8664      0.00000
    441       5.9026      0.00000
    442       5.9291      0.00000
    443       5.9583      0.00000
    444       6.0310      0.00000
    445       6.1052      0.00000
    446       6.1349      0.00000
    447       6.1381      0.00000
    448       6.1932      0.00000
    449       6.2078      0.00000
    450       6.2677      0.00000
    451       6.2921      0.00000
    452       6.3342      0.00000
    453       6.4195      0.00000
    454       6.4276      0.00000
    455       6.5256      0.00000
    456       6.5728      0.00000
    457       6.5949      0.00000
    458       6.6269      0.00000
    459       6.6566      0.00000
    460       6.7256      0.00000
    461       6.8181      0.00000
    462       6.8490      0.00000
    463       6.8955      0.00000
    464       6.9262      0.00000
    465       7.0057      0.00000
    466       7.0493      0.00000
    467       7.0991      0.00000
    468       7.1409      0.00000
    469       7.2121      0.00000
    470       7.2360      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8237      1.00000
      2     -23.6910      1.00000
      3     -23.6357      1.00000
      4     -23.6065      1.00000
      5     -23.5499      1.00000
      6     -23.5346      1.00000
      7     -23.4956      1.00000
      8     -23.4745      1.00000
      9     -20.6504      1.00000
     10     -20.6213      1.00000
     11     -20.5965      1.00000
     12     -20.5629      1.00000
     13     -20.4734      1.00000
     14     -20.4393      1.00000
     15     -20.4216      1.00000
     16     -20.3934      1.00000
     17     -18.8877      1.00000
     18     -18.8583      1.00000
     19     -18.8327      1.00000
     20     -18.7991      1.00000
     21     -18.7146      1.00000
     22     -18.6736      1.00000
     23     -18.6572      1.00000
     24     -18.6323      1.00000
     25     -18.6222      1.00000
     26     -18.5479      1.00000
     27     -18.4935      1.00000
     28     -18.4620      1.00000
     29     -18.4401      1.00000
     30     -18.3990      1.00000
     31     -18.3723      1.00000
     32     -18.3679      1.00000
     33     -17.8556      1.00000
     34     -17.8161      1.00000
     35     -17.7765      1.00000
     36     -17.7454      1.00000
     37     -17.6007      1.00000
     38     -17.5556      1.00000
     39     -17.5140      1.00000
     40     -17.4915      1.00000
     41     -16.8733      1.00000
     42     -16.8019      1.00000
     43     -16.7726      1.00000
     44     -16.7494      1.00000
     45     -16.7355      1.00000
     46     -16.0818      1.00000
     47     -16.0570      1.00000
     48     -16.0311      1.00000
     49     -15.9981      1.00000
     50     -15.4793      1.00000
     51     -15.4556      1.00000
     52     -15.4205      1.00000
     53     -15.3948      1.00000
     54     -14.9434      1.00000
     55     -14.9081      1.00000
     56     -14.8946      1.00000
     57     -14.8831      1.00000
     58     -14.8552      1.00000
     59     -14.8387      1.00000
     60     -14.8190      1.00000
     61     -14.7833      1.00000
     62     -14.6579      1.00000
     63     -14.6021      1.00000
     64     -14.5945      1.00000
     65     -14.5632      1.00000
     66     -13.5389      1.00000
     67     -13.5120      1.00000
     68     -13.4880      1.00000
     69     -13.4611      1.00000
     70     -13.1563      1.00000
     71     -13.1364      1.00000
     72     -13.1086      1.00000
     73     -13.0813      1.00000
     74     -13.0048      1.00000
     75     -12.9975      1.00000
     76     -12.9204      1.00000
     77     -12.9136      1.00000
     78     -12.7800      1.00000
     79     -12.7555      1.00000
     80     -12.7246      1.00000
     81     -12.6868      1.00000
     82     -12.4108      1.00000
     83     -12.3627      1.00000
     84     -12.3395      1.00000
     85     -12.3080      1.00000
     86     -12.3066      1.00000
     87     -12.1687      1.00000
     88     -12.1278      1.00000
     89     -12.0863      1.00000
     90     -12.0599      1.00000
     91     -11.7475      1.00000
     92     -11.7152      1.00000
     93     -11.6949      1.00000
     94     -11.6628      1.00000
     95     -11.2641      1.00000
     96     -11.2328      1.00000
     97     -11.2005      1.00000
     98     -11.1603      1.00000
     99     -11.1069      1.00000
    100     -11.0569      1.00000
    101     -11.0519      1.00000
    102     -11.0293      1.00000
    103     -11.0010      1.00000
    104     -10.9709      1.00000
    105     -10.9258      1.00000
    106     -10.9044      1.00000
    107     -10.8930      1.00000
    108     -10.8537      1.00000
    109     -10.8315      1.00000
    110     -10.8231      1.00000
    111     -10.5432      1.00000
    112     -10.4967      1.00000
    113     -10.4671      1.00000
    114     -10.4405      1.00000
    115      -9.9874      1.00000
    116      -9.9544      1.00000
    117      -9.9290      1.00000
    118      -9.8954      1.00000
    119      -9.4587      1.00000
    120      -9.4189      1.00000
    121      -9.3942      1.00000
    122      -9.3637      1.00000
    123      -9.3313      1.00000
    124      -9.3038      1.00000
    125      -9.2457      1.00000
    126      -9.2130      1.00000
    127      -9.1223      1.00000
    128      -9.1097      1.00000
    129      -9.0966      1.00000
    130      -9.0803      1.00000
    131      -9.0683      1.00000
    132      -9.0373      1.00000
    133      -9.0264      1.00000
    134      -9.0207      1.00000
    135      -8.4748      1.00000
    136      -8.4663      1.00000
    137      -8.3631      1.00000
    138      -8.3303      1.00000
    139      -8.3148      1.00000
    140      -8.2667      1.00000
    141      -8.2311      1.00000
    142      -8.1418      1.00000
    143      -7.8144      1.00000
    144      -7.8023      1.00000
    145      -7.7708      1.00000
    146      -7.7677      1.00000
    147      -7.7295      1.00000
    148      -7.7215      1.00000
    149      -7.6811      1.00000
    150      -7.6694      1.00000
    151      -7.5065      1.00000
    152      -7.4833      1.00000
    153      -7.4172      1.00000
    154      -7.3931      1.00000
    155      -7.3681      1.00000
    156      -7.3530      1.00000
    157      -7.3345      1.00000
    158      -7.3154      1.00000
    159      -7.2506      1.00000
    160      -7.2361      1.00000
    161      -7.1419      1.00000
    162      -7.1262      1.00000
    163      -7.1179      1.00000
    164      -7.1033      1.00000
    165      -7.0824      1.00000
    166      -7.0452      1.00000
    167      -7.0351      1.00000
    168      -7.0228      1.00000
    169      -7.0183      1.00000
    170      -7.0066      1.00000
    171      -6.9961      1.00000
    172      -6.9427      1.00000
    173      -6.9286      1.00000
    174      -6.8895      1.00000
    175      -6.8847      1.00000
    176      -6.8577      1.00000
    177      -6.7956      1.00000
    178      -6.7828      1.00000
    179      -6.7285      1.00000
    180      -6.6973      1.00000
    181      -6.6698      1.00000
    182      -6.6433      1.00000
    183      -6.6029      1.00000
    184      -6.5784      1.00000
    185      -6.5207      1.00000
    186      -6.4995      1.00000
    187      -6.3931      1.00000
    188      -6.3523      1.00000
    189      -6.3126      1.00000
    190      -6.2732      1.00000
    191      -6.1350      1.00000
    192      -6.1045      1.00000
    193      -6.0804      1.00000
    194      -6.0514      1.00000
    195      -6.0111      1.00000
    196      -5.9973      1.00000
    197      -5.9642      1.00000
    198      -5.9389      1.00000
    199      -5.9348      1.00000
    200      -5.9278      1.00000
    201      -5.9107      1.00000
    202      -5.9023      1.00000
    203      -5.8869      1.00000
    204      -5.8729      1.00000
    205      -5.8290      1.00000
    206      -5.8195      1.00000
    207      -5.7375      1.00000
    208      -5.7189      1.00000
    209      -5.6844      1.00000
    210      -5.6583      1.00000
    211      -5.4429      1.00000
    212      -5.4253      1.00000
    213      -5.3932      1.00000
    214      -5.3856      1.00000
    215      -5.3712      1.00000
    216      -5.3444      1.00000
    217      -5.3377      1.00000
    218      -5.3169      1.00000
    219      -5.3063      1.00000
    220      -5.2735      1.00000
    221      -5.2674      1.00000
    222      -5.2383      1.00000
    223      -5.2345      1.00000
    224      -5.2074      1.00000
    225      -5.1122      1.00000
    226      -5.0332      1.00000
    227      -5.0097      1.00000
    228      -4.9931      1.00000
    229      -4.9195      1.00000
    230      -4.8909      1.00000
    231      -4.8635      1.00000
    232      -4.8448      1.00000
    233      -4.8209      1.00000
    234      -4.8145      1.00000
    235      -4.8001      1.00000
    236      -4.7800      1.00000
    237      -4.7512      1.00000
    238      -4.7188      1.00000
    239      -4.7039      1.00000
    240      -4.6950      1.00000
    241      -4.6695      1.00000
    242      -4.6690      1.00000
    243      -4.6518      1.00000
    244      -4.6238      1.00000
    245      -4.6030      1.00000
    246      -4.5892      1.00000
    247      -4.5776      1.00000
    248      -4.5248      1.00000
    249      -4.5216      1.00000
    250      -4.5056      1.00000
    251      -4.5038      1.00000
    252      -4.4896      1.00000
    253      -4.4690      1.00000
    254      -4.4675      1.00000
    255      -4.4501      1.00000
    256      -4.4323      1.00000
    257      -4.4195      1.00000
    258      -4.3929      1.00000
    259      -4.3835      1.00000
    260      -4.3599      1.00000
    261      -4.3496      1.00000
    262      -4.3256      1.00000
    263      -4.3143      1.00000
    264      -4.2991      1.00000
    265      -4.2918      1.00000
    266      -4.2466      1.00000
    267      -4.2134      1.00000
    268      -4.1918      1.00000
    269      -4.1893      1.00000
    270      -4.1867      1.00000
    271      -4.1660      1.00000
    272      -4.1391      1.00000
    273      -4.1229      1.00000
    274      -4.0809      1.00000
    275      -4.0653      1.00000
    276      -4.0556      1.00000
    277      -4.0392      1.00000
    278      -3.9860      1.00000
    279      -3.9545      1.00000
    280      -3.9417      1.00000
    281      -3.9327      1.00000
    282      -3.8842      1.00000
    283      -3.7696      1.00000
    284      -3.7456      1.00000
    285      -3.6816      1.00000
    286      -3.6752      1.00000
    287      -3.4134      1.00000
    288      -3.1340      1.00000
    289      -3.1070      1.00000
    290      -3.0907      1.00000
    291      -3.0721      1.00000
    292      -3.0470      1.00000
    293      -2.8790      1.00000
    294      -2.8673      1.00000
    295      -2.8423      1.00000
    296      -2.8071      1.00000
    297      -2.7982      1.00000
    298      -2.7606      1.00000
    299      -2.7177      1.00000
    300      -2.6189      1.00000
    301      -2.6066      1.00000
    302      -2.5698      1.00000
    303      -2.5488      1.00000
    304      -2.5051      1.00000
    305      -2.4832      1.00000
    306      -2.4417      1.00000
    307      -2.3658      1.00000
    308      -2.3159      1.00000
    309      -2.2425      1.00000
    310      -2.2086      1.00000
    311      -2.2030      1.00000
    312      -2.1409      1.00000
    313      -2.0808      1.00000
    314      -2.0612      1.00000
    315      -2.0563      1.00000
    316      -2.0225      1.00000
    317      -2.0145      1.00000
    318      -2.0015      1.00000
    319      -1.9544      1.00000
    320      -1.9233      1.00000
    321      -1.9078      1.00000
    322      -1.8688      1.00000
    323      -1.8593      1.00000
    324      -1.8317      1.00000
    325      -1.7760      1.00000
    326      -1.7546      1.00000
    327      -1.7361      1.00000
    328      -1.7070      1.00000
    329      -1.6894      1.00000
    330      -1.6494      1.00000
    331      -1.6387      1.00000
    332      -1.6345      1.00000
    333      -1.6131      1.00000
    334      -1.6115      1.00000
    335      -1.5882      1.00000
    336      -1.5705      1.00000
    337      -1.5446      1.00000
    338      -1.5351      1.00000
    339      -1.5304      1.00000
    340      -1.5024      1.00000
    341      -1.4771      1.00000
    342      -1.4678      1.00000
    343      -1.4097      1.00000
    344      -1.3687      1.00000
    345      -1.3459      1.00000
    346      -1.3194      1.00000
    347      -1.2636      1.00000
    348      -1.2185      1.00000
    349      -1.2027      1.00000
    350      -1.0964      1.00000
    351      -0.9453      1.00000
    352      -0.8890      1.00000
    353      -0.8125      1.00000
    354      -0.7915      1.00000
    355      -0.7324      1.00000
    356      -0.6386      1.00000
    357      -0.6148      1.00000
    358      -0.5932      1.00000
    359      -0.2122      0.00000
    360       0.0657      0.00000
    361       0.6342      0.00000
    362       0.6779      0.00000
    363       0.7534      0.00000
    364       0.7792      0.00000
    365       0.8019      0.00000
    366       0.8487      0.00000
    367       0.9104      0.00000
    368       0.9353      0.00000
    369       2.1061      0.00000
    370       2.1292      0.00000
    371       2.1604      0.00000
    372       2.2157      0.00000
    373       2.2282      0.00000
    374       2.2360      0.00000
    375       2.2499      0.00000
    376       2.2854      0.00000
    377       2.6300      0.00000
    378       2.6437      0.00000
    379       2.6623      0.00000
    380       2.6997      0.00000
    381       2.7069      0.00000
    382       2.7273      0.00000
    383       2.7366      0.00000
    384       2.7539      0.00000
    385       2.9991      0.00000
    386       3.0695      0.00000
    387       3.1258      0.00000
    388       3.1685      0.00000
    389       3.1899      0.00000
    390       3.2264      0.00000
    391       3.2621      0.00000
    392       3.2942      0.00000
    393       3.4355      0.00000
    394       3.4737      0.00000
    395       3.6643      0.00000
    396       3.7740      0.00000
    397       3.9348      0.00000
    398       3.9528      0.00000
    399       4.0364      0.00000
    400       4.0786      0.00000
    401       4.1279      0.00000
    402       4.1831      0.00000
    403       4.2366      0.00000
    404       4.2825      0.00000
    405       4.2991      0.00000
    406       4.3756      0.00000
    407       4.4950      0.00000
    408       4.5223      0.00000
    409       4.5759      0.00000
    410       4.6836      0.00000
    411       4.6942      0.00000
    412       4.7810      0.00000
    413       4.7873      0.00000
    414       4.8752      0.00000
    415       4.9033      0.00000
    416       4.9334      0.00000
    417       4.9470      0.00000
    418       4.9995      0.00000
    419       5.0315      0.00000
    420       5.0963      0.00000
    421       5.1401      0.00000
    422       5.1483      0.00000
    423       5.1643      0.00000
    424       5.1959      0.00000
    425       5.2040      0.00000
    426       5.3489      0.00000
    427       5.3670      0.00000
    428       5.4112      0.00000
    429       5.4269      0.00000
    430       5.4752      0.00000
    431       5.5177      0.00000
    432       5.5519      0.00000
    433       5.5930      0.00000
    434       5.6093      0.00000
    435       5.6460      0.00000
    436       5.6838      0.00000
    437       5.7107      0.00000
    438       5.7827      0.00000
    439       5.8633      0.00000
    440       5.8713      0.00000
    441       5.9045      0.00000
    442       5.9697      0.00000
    443       5.9884      0.00000
    444       6.0120      0.00000
    445       6.0603      0.00000
    446       6.1090      0.00000
    447       6.1402      0.00000
    448       6.1644      0.00000
    449       6.2172      0.00000
    450       6.2584      0.00000
    451       6.2816      0.00000
    452       6.3267      0.00000
    453       6.3472      0.00000
    454       6.4480      0.00000
    455       6.5002      0.00000
    456       6.5273      0.00000
    457       6.5504      0.00000
    458       6.6078      0.00000
    459       6.6569      0.00000
    460       6.6999      0.00000
    461       6.7333      0.00000
    462       6.7888      0.00000
    463       6.8600      0.00000
    464       6.9363      0.00000
    465       7.0074      0.00000
    466       7.0375      0.00000
    467       7.0812      0.00000
    468       7.1098      0.00000
    469       7.1426      0.00000
    470       7.3439      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
 -7.770   0.006   0.009   0.000  -0.000  -1.054  -0.005  -0.007
  0.006  -7.851   0.006  -0.006  -0.001  -0.005  -0.992  -0.004
  0.009   0.006  -7.880   0.012  -0.018  -0.007  -0.004  -0.969
  0.000  -0.006   0.012  -7.819   0.001  -0.001   0.005  -0.010
 -0.000  -0.001  -0.018   0.001  -7.772   0.000   0.001   0.013
 -1.054  -0.005  -0.007  -0.001   0.000   7.741   0.004   0.005
 -0.005  -0.992  -0.004   0.005   0.001   0.004   7.700   0.003
 -0.007  -0.004  -0.969  -0.010   0.013   0.005   0.003   7.682
 -0.001   0.005  -0.010  -1.016  -0.001   0.000  -0.004   0.008
  0.000   0.001   0.013  -0.001  -1.054   0.000  -0.000  -0.010
  0.002  -0.001   0.013  -0.003  -0.003  -0.000  -0.000  -0.002
  0.004  -0.002   0.024  -0.006  -0.005  -0.001  -0.000  -0.002
  0.001  -0.000   0.014  -0.004   0.012  -0.001   0.001  -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  -0.001   0.020   0.005   0.000
  0.001  -0.000   0.018  -0.004   0.017  -0.001   0.001  -0.020
 -0.004  -0.012   0.002  -0.001   0.000   0.006   0.006  -0.002
 -0.026  -0.004  -0.000  -0.000  -0.001   0.027   0.006   0.000
 pseudopotential strength for first ion, spin component:           2
 -7.759   0.009   0.005   0.003   0.002  -1.063  -0.007  -0.004
  0.009  -7.841   0.002  -0.004   0.001  -0.007  -1.000  -0.002
  0.005   0.002  -7.863   0.006  -0.021  -0.004  -0.002  -0.982
  0.003  -0.004   0.006  -7.808   0.003  -0.003   0.003  -0.006
  0.002   0.001  -0.021   0.003  -7.763  -0.001  -0.001   0.016
 -1.063  -0.007  -0.004  -0.003  -0.001   7.747   0.005   0.002
 -0.007  -1.000  -0.002   0.003  -0.001   0.005   7.705   0.001
 -0.004  -0.002  -0.982  -0.006   0.016   0.002   0.001   7.691
 -0.003   0.003  -0.006  -1.025  -0.002   0.002  -0.002   0.005
 -0.001  -0.001   0.016  -0.002  -1.061   0.001   0.001  -0.012
  0.001  -0.001   0.013  -0.004  -0.004  -0.000  -0.000  -0.001
  0.002  -0.002   0.023  -0.007  -0.007  -0.000  -0.001  -0.002
  0.001  -0.000   0.014  -0.004   0.012  -0.001   0.001  -0.015
 -0.004  -0.008   0.002  -0.001   0.000   0.005   0.004  -0.002
 -0.021  -0.004  -0.000  -0.000  -0.001   0.020   0.005  -0.000
  0.001  -0.000   0.018  -0.004   0.017  -0.001   0.001  -0.020
 -0.004  -0.012   0.002  -0.001   0.000   0.006   0.006  -0.003
 -0.026  -0.004  -0.000  -0.000  -0.001   0.027   0.006  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.922   0.014   0.004   0.002   0.001  -0.033  -0.001  -0.001  -0.001  -0.001  -0.010  -0.001   0.011  -0.031  -0.055   0.001
  0.014   1.924   0.009  -0.003   0.002  -0.001  -0.021  -0.002   0.001  -0.000   0.009   0.003  -0.006   0.040  -0.028  -0.002
  0.004   0.009   1.853   0.035  -0.003  -0.001  -0.002  -0.008  -0.005   0.001  -0.050  -0.015   0.061   0.013  -0.002   0.017
  0.002  -0.003   0.035   1.936  -0.018  -0.001   0.001  -0.005  -0.023  -0.002   0.037   0.009  -0.039  -0.004  -0.005  -0.010
  0.001   0.002  -0.003  -0.018   1.943  -0.001  -0.000   0.000  -0.001  -0.031   0.001  -0.007  -0.018  -0.000  -0.006  -0.001
 -0.033  -0.001  -0.001  -0.001  -0.001   0.044   0.002   0.001  -0.000   0.001   0.007  -0.001  -0.007   0.047   0.082   0.001
 -0.001  -0.021  -0.002   0.001  -0.000   0.002   0.029  -0.001   0.002   0.002  -0.013   0.002   0.008  -0.071   0.048  -0.001
 -0.001  -0.002  -0.008  -0.005   0.000   0.001  -0.001   0.050  -0.025  -0.007   0.084  -0.011  -0.086  -0.012   0.000   0.008
 -0.001   0.001  -0.005  -0.023  -0.001  -0.000   0.002  -0.025   0.021   0.007  -0.035   0.004   0.052   0.002   0.006  -0.005
 -0.001  -0.000   0.001  -0.002  -0.031   0.001   0.002  -0.007   0.007   0.009   0.013  -0.002   0.020  -0.001   0.007  -0.002
 -0.010   0.009  -0.050   0.037   0.001   0.007  -0.013   0.084  -0.035   0.013   1.742  -0.269   0.029   0.003   0.004  -0.009
 -0.001   0.003  -0.015   0.009  -0.007  -0.001   0.002  -0.011   0.004  -0.002  -0.269   0.047  -0.010  -0.000  -0.001   0.001
  0.011  -0.006   0.061  -0.039  -0.018  -0.007   0.008  -0.086   0.052   0.020   0.029  -0.010   0.243  -0.009   0.005  -0.022
 -0.031   0.040   0.013  -0.004  -0.000   0.047  -0.071  -0.012   0.002  -0.001   0.003  -0.000  -0.009   0.353  -0.022   0.001
 -0.055  -0.028  -0.002  -0.005  -0.006   0.082   0.048   0.000   0.006   0.007   0.004  -0.001   0.005  -0.022   0.264  -0.001
  0.001  -0.002   0.017  -0.010  -0.001   0.001  -0.001   0.008  -0.005  -0.002  -0.009   0.001  -0.022   0.001  -0.001   0.003
 -0.010   0.011   0.002  -0.001   0.000  -0.004   0.008   0.001  -0.000   0.000  -0.000   0.000   0.001  -0.038   0.003  -0.000
 -0.019  -0.010  -0.000  -0.001  -0.002  -0.007  -0.005  -0.000  -0.001  -0.001  -0.001   0.000  -0.001   0.003  -0.025   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.002   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   0.001  -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   0.005  -0.003  -0.002   0.001   0.000  -0.001   0.001   0.001  -0.002   0.000   0.001   0.001   0.000  -0.000
  0.002   0.001  -0.003   0.002   0.001  -0.000  -0.000   0.001  -0.001  -0.000   0.001   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   0.001  -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  -0.002   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
 -0.001  -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        0.346   0.422   9.224   9.993
  2        0.357   0.450   9.219  10.026
  3        0.391   0.403   9.262  10.056
  4        0.387   0.395   9.260  10.042
  5        0.386   0.395   9.264  10.046
  6        0.387   0.430   9.117   9.934
  7        0.463   0.304   9.266  10.034
  8        0.422   0.385   9.152   9.959
  9        0.635   0.048   0.000   0.683
 10        0.639   0.050   0.000   0.689
 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   0.682
 15        0.635   0.047   0.000   0.682
 16        0.636   0.047   0.000   0.683
 17        0.648   0.044   0.000   0.693
 18        0.649   0.044   0.000   0.693
 19        0.648   0.044   0.000   0.692
 20        0.649   0.044   0.000   0.693
 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   0.045   0.000   0.686
 25        0.643   0.045   0.000   0.687
 26        0.643   0.045   0.000   0.687
 27        0.643   0.045   0.000   0.687
 28        0.643   0.045   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   0.689
 33        0.647   0.045   0.000   0.692
 34        0.647   0.045   0.000   0.692
 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   0.683
 43        0.636   0.047   0.000   0.683
 44        0.632   0.048   0.000   0.680
 45        0.637   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   0.689
 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        0.646   0.045   0.000   0.690
 61        0.642   0.044   0.000   0.685
 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        0.648   0.045   0.000   0.692
 66        0.648   0.045   0.000   0.693
 67        0.647   0.044   0.000   0.692
 68        0.648   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        0.629   0.047   0.000   0.676
 74        0.641   0.044   0.000   0.685
 75        0.641   0.043   0.000   0.684
 76        0.641   0.043   0.000   0.684
 77        0.872   1.795   0.000   2.667
 78        0.873   1.797   0.000   2.670
 79        0.871   1.795   0.000   2.666
 80        0.873   1.801   0.000   2.674
 81        0.871   1.789   0.000   2.660
 82        0.869   1.786   0.000   2.654
 83        0.871   1.791   0.000   2.662
 84        0.870   1.788   0.000   2.658
 85        0.868   1.780   0.000   2.649
 86        0.869   1.784   0.000   2.654
 87        0.869   1.783   0.000   2.651
 88        0.867   1.779   0.000   2.646
 89        0.862   1.761   0.000   2.622
 90        0.863   1.764   0.000   2.626
 91        0.862   1.762   0.000   2.624
 92        0.861   1.759   0.000   2.621
 93        0.861   1.760   0.000   2.620
 94        0.862   1.764   0.000   2.625
 95        0.861   1.761   0.000   2.622
 96        0.862   1.765   0.000   2.627
 97        0.867   1.782   0.000   2.649
 98        0.868   1.785   0.000   2.653
 99        0.867   1.783   0.000   2.650
100        0.870   1.786   0.000   2.656
101        0.866   1.738   0.000   2.603
102        0.866   1.738   0.000   2.604
103        0.867   1.742   0.000   2.609
104        0.866   1.739   0.000   2.605
105        0.867   1.743   0.000   2.610
106        0.868   1.744   0.000   2.612
107        0.868   1.744   0.000   2.612
108        0.868   1.744   0.000   2.612
109        0.826   1.743   0.000   2.568
110        0.826   1.744   0.000   2.570
111        0.826   1.744   0.000   2.570
112        0.826   1.743   0.000   2.569
113        0.870   1.746   0.000   2.616
114        0.870   1.748   0.000   2.618
115        0.870   1.747   0.000   2.617
116        0.870   1.748   0.000   2.617
117        0.868   1.743   0.000   2.612
118        0.868   1.744   0.000   2.612
119        0.868   1.744   0.000   2.612
120        0.868   1.744   0.000   2.612
121        0.823   1.731   0.000   2.554
122        0.823   1.732   0.000   2.556
123        0.824   1.733   0.000   2.556
124        0.823   1.732   0.000   2.556
125        0.846   1.778   0.000   2.624
126        0.846   1.777   0.000   2.624
127        0.846   1.778   0.000   2.624
128        0.846   1.778   0.000   2.624
129        0.844   1.789   0.000   2.633
130        0.844   1.790   0.000   2.634
131        0.844   1.788   0.000   2.632
132        0.844   1.789   0.000   2.633
133        0.862   1.766   0.000   2.628
134        0.862   1.765   0.000   2.628
135        0.863   1.766   0.000   2.628
136        0.863   1.766   0.000   2.628
137        0.862   1.762   0.000   2.625
138        0.863   1.764   0.000   2.627
139        0.862   1.763   0.000   2.626
140        0.862   1.763   0.000   2.625
141        0.868   1.785   0.000   2.653
142        0.867   1.783   0.000   2.651
143        0.868   1.784   0.000   2.651
144        0.869   1.781   0.000   2.650
145        0.871   1.796   0.000   2.667
146        0.871   1.793   0.000   2.664
147        0.871   1.794   0.000   2.665
148        0.871   1.794   0.000   2.665
149        0.873   1.799   0.000   2.672
150        0.873   1.798   0.000   2.672
151        0.874   1.800   0.000   2.674
152        0.874   1.799   0.000   2.672
153        0.871   1.785   0.000   2.656
154        0.871   1.785   0.000   2.656
155        0.871   1.786   0.000   2.657
156        0.870   1.787   0.000   2.657
157        0.844   1.796   0.000   2.640
158        0.844   1.797   0.000   2.641
159        0.844   1.797   0.000   2.640
160        0.844   1.797   0.000   2.641
161        0.846   1.775   0.000   2.621
162        0.846   1.775   0.000   2.621
163        0.846   1.774   0.000   2.620
164        0.846   1.775   0.000   2.621
165        0.841   1.807   0.000   2.649
166        1.243   2.620   0.000   3.862
167        1.244   2.620   0.000   3.864
168        1.243   2.617   0.000   3.859
169        1.248   2.618   0.000   3.867
170        1.256   2.535   0.000   3.792
171        1.256   2.541   0.000   3.797
172        1.257   2.541   0.000   3.798
173        1.257   2.539   0.000   3.796
174        1.240   2.609   0.000   3.849
175        1.240   2.600   0.000   3.840
176        1.241   2.612   0.000   3.853
177        1.241   2.603   0.000   3.844
178        1.264   2.625   0.000   3.890
179        1.265   2.626   0.000   3.891
180        1.266   2.627   0.000   3.893
181        1.265   2.627   0.000   3.892
182        1.266   2.629   0.000   3.895
183        1.267   2.630   0.000   3.896
184        1.266   2.629   0.000   3.896
185        1.266   2.627   0.000   3.893
186        1.268   2.632   0.000   3.899
187        1.267   2.630   0.000   3.897
188        1.267   2.631   0.000   3.898
189        1.267   2.630   0.000   3.897
190        1.266   2.627   0.000   3.893
191        1.266   2.627   0.000   3.894
192        1.266   2.628   0.000   3.894
193        1.267   2.628   0.000   3.895
194        1.239   2.625   0.000   3.864
195        1.237   2.626   0.000   3.863
196        1.237   2.627   0.000   3.864
197        1.240   2.615   0.000   3.855
198        1.256   2.547   0.000   3.803
199        1.258   2.558   0.000   3.816
200        1.255   2.547   0.000   3.802
201        1.256   2.548   0.000   3.804
202        1.252   2.609   0.000   3.861
203        1.251   2.620   0.000   3.871
204        1.252   2.610   0.000   3.862
205        1.251   2.605   0.000   3.856
206        1.583   3.291   0.000   4.874
------------------------------------------------
tot      175.069 271.422  73.766 520.257
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.013   0.013
  2       -0.000   0.001   0.027   0.028
  3       -0.000   0.000   0.011   0.011
  4        0.000   0.000   0.014   0.014
  5        0.000  -0.000   0.001   0.001
  6       -0.001   0.008   0.460   0.467
  7        0.000   0.000   0.000   0.000
  8       -0.006   0.035   0.351   0.379
  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   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.000   0.000  -0.000
 77        0.000  -0.000   0.000  -0.000
 78        0.000   0.001   0.000   0.001
 79        0.000   0.000   0.000   0.000
 80        0.000   0.003   0.000   0.003
 81        0.000   0.000   0.000   0.000
 82        0.001   0.001   0.000   0.002
 83        0.000   0.000   0.000   0.000
 84        0.000   0.001   0.000   0.001
 85       -0.000  -0.000   0.000  -0.000
 86        0.000   0.001   0.000   0.001
 87       -0.000   0.000   0.000   0.000
 88        0.000   0.002   0.000   0.002
 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   0.000   0.000   0.000
 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   0.001   0.000   0.001
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  -0.000   0.000  -0.000
111        0.000   0.000   0.000   0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.001   0.000   0.001
115       -0.000  -0.000   0.000  -0.000
116        0.000   0.001   0.000   0.001
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  -0.000   0.000  -0.000
135        0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137        0.000   0.000   0.000   0.000
138        0.000   0.001   0.000   0.001
139        0.000   0.000   0.000   0.000
140        0.000   0.001   0.000   0.001
141        0.000  -0.000   0.000  -0.000
142       -0.000  -0.000   0.000  -0.000
143       -0.000  -0.000   0.000  -0.000
144        0.000   0.001   0.000   0.001
145        0.001   0.005   0.000   0.007
146        0.000   0.000   0.000   0.000
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        0.001   0.003   0.000   0.004
151        0.000   0.000   0.000   0.000
152       -0.000  -0.001   0.000  -0.001
153       -0.000   0.000   0.000   0.000
154        0.000   0.003   0.000   0.003
155       -0.000   0.000   0.000  -0.000
156        0.000   0.003   0.000   0.003
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        0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163       -0.000  -0.000   0.000  -0.000
164        0.000   0.000   0.000   0.000
165        0.000   0.001   0.000   0.001
166        0.001   0.003   0.000   0.004
167        0.001   0.003   0.000   0.003
168        0.000   0.000   0.000   0.000
169        0.016   0.049   0.000   0.065
170       -0.000  -0.000   0.000  -0.000
171        0.001  -0.000   0.000   0.001
172        0.000   0.000   0.000   0.001
173        0.001   0.002   0.000   0.003
174        0.000  -0.000   0.000  -0.000
175        0.006   0.018   0.000   0.024
176        0.000   0.000   0.000   0.000
177        0.001   0.013   0.000   0.014
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   0.001   0.000   0.001
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188        0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190        0.000   0.000   0.000   0.000
191        0.000   0.001   0.000   0.001
192        0.000   0.000   0.000   0.000
193        0.000   0.001   0.000   0.001
194        0.008   0.032   0.000   0.040
195       -0.000  -0.000   0.000  -0.000
196       -0.000  -0.000   0.000  -0.000
197        0.001   0.004   0.000   0.005
198       -0.000  -0.000   0.000  -0.000
199        0.012   0.028   0.000   0.040
200        0.001   0.002   0.000   0.003
201        0.000   0.000   0.000   0.000
202       -0.000   0.000   0.000   0.000
203        0.002   0.011   0.000   0.013
204        0.000   0.001   0.000   0.002
205        0.001   0.011   0.000   0.011
206        0.008   0.593   0.000   0.602
------------------------------------------------
tot        0.059   0.846   0.877   1.782
 
    FORLOC:  cpu time    0.1043: real time    0.1043
    FORNL :  cpu time   18.1476: real time   18.1519
    STRESS:  cpu time   26.3988: real time   26.4042
    FORCOR:  cpu time    0.3535: real time    0.3538
    OFIELD:  cpu time    0.0009: real time    0.0009

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

         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)  -15.95729

 E6    (eV) :   -11.4065
 E8    (eV) :    -4.5508
 % E8        : 28.52
    FORVDW:  cpu time    2.7108: real time    2.7767

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   861.20204   861.20204   861.20204
  Ewald   30595.17672-29609.44038 18468.67867  -355.57218  1723.48393 -5290.32606
  Hartree 39598.77780-13129.69424 27034.88019  -211.85332  1651.34714 -3108.17797
  E(xc)   -2941.06702 -2971.82176 -2939.56917    -0.60417     0.16798   -10.31682
  Local  -78611.81981 33872.77628-53729.48419   552.80790 -3374.26442  8210.78145
  n-local -1228.63191 -1168.66610 -1182.35164    -1.71605    -0.54973     8.25483
  augment   770.49440   785.35386   770.31832     2.24080     0.88330     6.73262
  Kinetic 10966.33042 11373.04124 10728.89412    15.14382    -0.73033   182.73471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -11.87207   -12.24923    -9.06722    -0.03236    -0.10060    -1.01898
  -------------------------------------------------------------------------------------
  Total      -1.40944     0.50171     3.50113     0.41444     0.23727    -1.33622
  in kB      -0.79420     0.28271     1.97284     0.23353     0.13370    -0.75294
  external pressure =        0.49 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
 -----------------------------------------------------------------------------------------------
   -.684E+01 -.375E+03 -.272E+02   0.687E+01 0.375E+03 0.273E+02   -.338E-01 -.822E-01 -.103E+00
   0.214E+02 0.330E+03 -.412E+02   -.212E+02 -.330E+03 0.415E+02   -.172E+00 0.735E-01 -.341E+00
   -.595E+02 0.483E+03 -.483E+03   0.591E+02 -.483E+03 0.484E+03   0.423E+00 -.146E+00 -.810E+00
   0.502E+02 -.474E+03 0.444E+03   -.500E+02 0.474E+03 -.445E+03   -.282E+00 0.222E-01 0.904E+00
   -.614E+02 -.531E+03 -.470E+03   0.612E+02 0.531E+03 0.470E+03   0.291E+00 0.953E-01 -.753E+00
   0.220E+03 0.401E+03 0.435E+03   -.217E+03 -.404E+03 -.435E+03   -.315E+01 0.230E+01 0.147E-01
   0.576E+01 -.117E+04 0.548E+01   -.565E+01 0.117E+04 -.553E+01   -.103E+00 -.745E+00 0.502E-01
   -.166E+03 0.113E+04 -.213E+03   0.164E+03 -.113E+04 0.208E+03   0.261E+01 -.460E-01 0.474E+01
   0.495E+02 -.247E+02 -.468E+02   -.549E+02 0.271E+02 0.471E+02   0.539E+01 -.230E+01 -.351E+00
   -.448E+02 0.119E+02 0.512E+02   0.503E+02 -.140E+02 -.517E+02   -.554E+01 0.207E+01 0.509E+00
   0.496E+02 0.229E+02 -.455E+02   -.550E+02 -.252E+02 0.459E+02   0.540E+01 0.228E+01 -.328E+00
   -.535E+02 -.165E+02 0.442E+02   0.592E+02 0.181E+02 -.442E+02   -.564E+01 -.160E+01 0.222E-01
   -.642E+02 0.672E+02 -.218E+02   0.695E+02 -.696E+02 0.218E+02   -.531E+01 0.239E+01 -.220E-01
   0.640E+02 -.686E+02 0.230E+02   -.693E+02 0.709E+02 -.230E+02   0.537E+01 -.225E+01 -.831E-01
   -.639E+02 -.665E+02 -.200E+02   0.692E+02 0.688E+02 0.201E+02   -.533E+01 -.234E+01 -.568E-01
   0.624E+02 0.537E+02 0.379E+02   -.679E+02 -.557E+02 -.381E+02   0.551E+01 0.200E+01 0.220E+00
   -.842E+01 -.594E+02 -.563E+02   0.683E+01 0.646E+02 0.577E+02   0.160E+01 -.514E+01 -.137E+01
   0.731E+01 0.592E+02 0.585E+02   -.564E+01 -.643E+02 -.600E+02   -.168E+01 0.510E+01 0.143E+01
   0.839E+01 -.627E+02 0.615E+02   -.685E+01 0.678E+02 -.630E+02   -.156E+01 -.511E+01 0.147E+01
   -.676E+01 0.648E+02 -.518E+02   0.518E+01 -.699E+02 0.533E+02   0.160E+01 0.510E+01 -.148E+01
   -.492E+02 -.105E+02 -.748E+02   0.515E+02 0.813E+01 0.793E+02   -.227E+01 0.239E+01 -.452E+01
   0.489E+02 0.991E+01 0.755E+02   -.513E+02 -.751E+01 -.800E+02   0.232E+01 -.240E+01 0.449E+01
   0.486E+02 -.116E+02 0.758E+02   -.508E+02 0.903E+01 -.803E+02   0.222E+01 0.252E+01 0.448E+01
   -.489E+02 0.128E+02 -.608E+02   0.513E+02 -.104E+02 0.652E+02   -.244E+01 -.242E+01 -.445E+01
   -.573E+02 -.152E+02 0.652E+01   0.612E+02 0.157E+02 -.105E+02   -.388E+01 -.449E+00 0.403E+01
   0.570E+02 0.154E+02 -.495E+01   -.609E+02 -.160E+02 0.898E+01   0.387E+01 0.549E+00 -.403E+01
   0.579E+02 -.164E+02 -.141E+01   -.618E+02 0.169E+02 0.542E+01   0.390E+01 -.499E+00 -.401E+01
   -.571E+02 0.178E+02 0.123E+02   0.608E+02 -.183E+02 -.164E+02   -.376E+01 0.524E+00 0.412E+01
   -.460E+02 0.172E+02 -.284E+02   0.492E+02 -.192E+02 0.327E+02   -.319E+01 0.196E+01 -.420E+01
   0.458E+02 -.186E+02 0.297E+02   -.491E+02 0.205E+02 -.339E+02   0.331E+01 -.192E+01 0.413E+01
   0.448E+02 0.197E+02 0.294E+02   -.480E+02 -.218E+02 -.336E+02   0.313E+01 0.212E+01 0.417E+01
   -.436E+02 -.186E+02 -.223E+02   0.467E+02 0.206E+02 0.266E+02   -.309E+01 -.198E+01 -.428E+01
   -.126E+02 -.493E+02 -.212E+02   0.164E+02 0.532E+02 0.220E+02   -.386E+01 -.396E+01 -.862E+00
   0.132E+02 0.466E+02 0.233E+02   -.172E+02 -.504E+02 -.242E+02   0.395E+01 0.386E+01 0.882E+00
   -.141E+02 0.475E+02 -.214E+02   0.181E+02 -.513E+02 0.224E+02   -.398E+01 0.380E+01 -.105E+01
   0.147E+02 -.481E+02 0.263E+02   -.187E+02 0.519E+02 -.273E+02   0.397E+01 -.383E+01 0.987E+00
   0.395E+02 -.167E+02 -.480E+02   -.426E+02 0.160E+02 0.527E+02   0.303E+01 0.713E+00 -.473E+01
   -.402E+02 0.168E+02 0.491E+02   0.433E+02 -.162E+02 -.538E+02   -.311E+01 -.591E+00 0.469E+01
   0.407E+02 0.162E+02 -.445E+02   -.439E+02 -.155E+02 0.491E+02   0.318E+01 -.709E+00 -.462E+01
   -.417E+02 -.162E+02 0.514E+02   0.449E+02 0.156E+02 -.560E+02   -.321E+01 0.592E+00 0.461E+01
   -.710E+02 0.104E+03 0.437E+00   0.763E+02 -.107E+03 -.814E-01   -.525E+01 0.255E+01 -.357E+00
   0.708E+02 -.102E+03 -.341E+01   -.761E+02 0.105E+03 0.295E+01   0.530E+01 -.240E+01 0.467E+00
   -.686E+02 -.106E+03 0.509E+01   0.739E+02 0.109E+03 -.477E+01   -.523E+01 -.259E+01 -.324E+00
   0.582E+02 0.108E+03 0.189E+01   -.637E+02 -.110E+03 -.231E+01   0.543E+01 0.232E+01 0.410E+00
   -.633E+02 -.615E+02 0.231E+02   0.688E+02 0.593E+02 -.230E+02   -.544E+01 0.223E+01 -.174E+00
   0.619E+02 0.502E+02 -.317E+02   -.673E+02 -.479E+02 0.317E+02   0.536E+01 -.240E+01 0.415E-01
   0.593E+02 -.538E+02 -.294E+02   -.646E+02 0.514E+02 0.294E+02   0.535E+01 0.244E+01 0.666E-02
   -.518E+02 0.490E+02 0.266E+02   0.572E+02 -.467E+02 -.265E+02   -.541E+01 -.230E+01 -.938E-01
   -.324E+02 0.389E+02 -.407E+01   0.335E+02 -.428E+02 0.804E+01   -.110E+01 0.390E+01 -.396E+01
   0.323E+02 -.389E+02 0.100E+02   -.333E+02 0.428E+02 -.140E+02   0.106E+01 -.387E+01 0.400E+01
   0.310E+02 0.415E+02 0.961E+01   -.321E+02 -.454E+02 -.136E+02   0.103E+01 0.388E+01 0.398E+01
   -.319E+02 -.407E+02 -.605E+01   0.330E+02 0.445E+02 0.101E+02   -.109E+01 -.381E+01 -.403E+01
   -.467E+02 -.244E+02 0.815E+01   0.491E+02 0.292E+02 -.657E+01   -.233E+01 -.482E+01 -.158E+01
   0.461E+02 0.243E+02 -.533E+01   -.484E+02 -.291E+02 0.377E+01   0.229E+01 0.483E+01 0.157E+01
   0.466E+02 -.228E+02 -.408E+01   -.489E+02 0.276E+02 0.251E+01   0.236E+01 -.480E+01 0.157E+01
   -.460E+02 0.225E+02 0.988E+01   0.484E+02 -.273E+02 -.838E+01   -.232E+01 0.485E+01 -.151E+01
   -.481E+02 0.291E+02 0.797E+02   0.505E+02 -.304E+02 -.846E+02   -.240E+01 0.126E+01 0.492E+01
   0.488E+02 -.271E+02 -.761E+02   -.513E+02 0.283E+02 0.810E+02   0.246E+01 -.128E+01 -.489E+01
   0.467E+02 0.318E+02 -.757E+02   -.492E+02 -.331E+02 0.806E+02   0.243E+01 0.129E+01 -.491E+01
   -.478E+02 -.311E+02 0.802E+02   0.503E+02 0.324E+02 -.851E+02   -.242E+01 -.134E+01 0.490E+01
   0.177E+02 -.348E+02 -.931E+02   -.203E+02 0.360E+02 0.979E+02   0.264E+01 -.113E+01 -.478E+01
   -.181E+02 0.393E+02 0.984E+02   0.207E+02 -.404E+02 -.103E+03   -.259E+01 0.109E+01 0.481E+01
   -.181E+02 -.415E+02 0.981E+02   0.207E+02 0.427E+02 -.103E+03   -.259E+01 -.118E+01 0.478E+01
   0.190E+02 0.432E+02 -.956E+02   -.216E+02 -.444E+02 0.100E+03   0.262E+01 0.118E+01 -.476E+01
   -.518E+02 -.302E+02 -.589E+02   0.573E+02 0.300E+02 0.600E+02   -.545E+01 0.235E+00 -.111E+01
   0.505E+02 0.317E+02 0.616E+02   -.559E+02 -.315E+02 -.627E+02   0.547E+01 -.208E+00 0.103E+01
   0.513E+02 -.347E+02 0.623E+02   -.568E+02 0.344E+02 -.634E+02   0.545E+01 0.245E+00 0.105E+01
   -.495E+02 0.356E+02 -.581E+02   0.550E+02 -.353E+02 0.592E+02   -.545E+01 -.296E+00 -.111E+01
   -.114E+01 -.578E+02 -.499E+01   0.337E+00 0.620E+02 0.143E+01   0.804E+00 -.426E+01 0.357E+01
   -.226E+00 0.593E+02 0.107E+02   0.110E+01 -.635E+02 -.719E+01   -.877E+00 0.426E+01 -.355E+01
   -.831E+00 0.615E+02 -.652E+01   0.790E-01 -.657E+02 0.292E+01   0.758E+00 0.423E+01 0.360E+01
   0.924E+00 -.606E+02 0.100E+02   -.112E+00 0.649E+02 -.643E+01   -.815E+00 -.422E+01 -.362E+01
   -.201E+02 0.588E+02 0.268E+01   0.236E+02 -.544E+02 -.230E+01   -.346E+01 -.444E+01 -.383E+00
   0.156E+02 0.581E+02 0.147E+02   -.187E+02 -.575E+02 -.191E+02   0.316E+01 -.588E+00 0.447E+01
   0.306E+02 0.797E+02 -.494E+02   -.337E+02 -.799E+02 0.539E+02   0.319E+01 0.222E+00 -.442E+01
   -.278E+02 0.913E+02 -.168E+02   0.307E+02 -.959E+02 0.164E+02   -.293E+01 0.458E+01 0.363E+00
   -.734E+02 0.136E+03 -.222E+03   0.724E+02 -.137E+03 0.226E+03   0.937E+00 0.114E+01 -.388E+01
   0.686E+02 -.146E+03 0.217E+03   -.676E+02 0.147E+03 -.221E+03   -.998E+00 -.130E+01 0.388E+01
   -.694E+02 -.145E+03 -.214E+03   0.685E+02 0.146E+03 0.218E+03   0.940E+00 -.122E+01 -.388E+01
   0.377E+02 0.656E+02 0.249E+03   -.365E+02 -.675E+02 -.252E+03   -.119E+01 0.189E+01 0.367E+01
   0.431E+02 0.467E+00 -.237E+03   -.434E+02 -.186E+01 0.241E+03   0.435E+00 0.140E+01 -.363E+01
   -.378E+02 -.272E+02 0.226E+03   0.382E+02 0.288E+02 -.230E+03   -.459E+00 -.158E+01 0.365E+01
   0.468E+02 -.152E+02 -.230E+03   -.472E+02 0.167E+02 0.234E+03   0.440E+00 -.148E+01 -.366E+01
   -.706E+02 -.862E+01 0.231E+03   0.710E+02 0.700E+01 -.235E+03   -.490E+00 0.164E+01 0.360E+01
   0.109E+03 -.549E+02 -.160E+03   -.112E+03 0.556E+02 0.161E+03   0.284E+01 -.712E+00 -.126E+01
   -.964E+02 0.226E+02 0.164E+03   0.995E+02 -.232E+02 -.165E+03   -.308E+01 0.637E+00 0.131E+01
   0.111E+03 0.476E+02 -.153E+03   -.114E+03 -.482E+02 0.155E+03   0.287E+01 0.669E+00 -.126E+01
   -.124E+03 -.413E+02 0.155E+03   0.127E+03 0.416E+02 -.156E+03   -.296E+01 -.301E+00 0.107E+01
   0.172E+02 -.113E+02 -.678E+02   -.157E+02 0.115E+02 0.650E+02   -.152E+01 -.211E+00 0.277E+01
   -.128E+02 -.505E+01 0.749E+02   0.113E+02 0.481E+01 -.721E+02   0.151E+01 0.251E+00 -.282E+01
   0.184E+02 0.105E+02 -.611E+02   -.168E+02 -.107E+02 0.583E+02   -.151E+01 0.192E+00 0.276E+01
   -.283E+02 -.121E+02 0.752E+02   0.267E+02 0.124E+02 -.724E+02   0.159E+01 -.378E+00 -.274E+01
   -.773E+02 0.665E+02 -.423E+02   0.764E+02 -.650E+02 0.398E+02   0.895E+00 -.149E+01 0.251E+01
   0.789E+02 -.749E+02 0.476E+02   -.780E+02 0.734E+02 -.452E+02   -.914E+00 0.151E+01 -.245E+01
   -.754E+02 -.648E+02 -.343E+02   0.745E+02 0.633E+02 0.317E+02   0.888E+00 0.148E+01 0.252E+01
   0.624E+02 0.497E+02 0.655E+02   -.615E+02 -.482E+02 -.629E+02   -.882E+00 -.157E+01 -.255E+01
   -.161E+03 0.178E+03 -.109E+03   0.163E+03 -.180E+03 0.110E+03   -.213E+01 0.165E+01 -.117E+01
   0.160E+03 -.186E+03 0.111E+03   -.163E+03 0.187E+03 -.112E+03   0.220E+01 -.168E+01 0.112E+01
   -.159E+03 -.179E+03 -.101E+03   0.162E+03 0.181E+03 0.103E+03   -.215E+01 -.167E+01 -.117E+01
   0.140E+03 0.130E+03 0.153E+03   -.142E+03 -.131E+03 -.154E+03   0.237E+01 0.170E+01 0.111E+01
   -.409E+02 0.204E+02 -.728E+02   0.396E+02 -.210E+02 0.765E+02   0.135E+01 0.598E+00 -.368E+01
   0.424E+02 -.242E+02 0.805E+02   -.411E+02 0.248E+02 -.842E+02   -.130E+01 -.629E+00 0.369E+01
   0.365E+02 0.176E+02 0.895E+02   -.351E+02 -.183E+02 -.931E+02   -.144E+01 0.760E+00 0.362E+01
   -.378E+02 -.135E+02 -.635E+02   0.364E+02 0.141E+02 0.672E+02   0.131E+01 -.591E+00 -.374E+01
   0.163E+02 -.155E+02 -.951E+02   -.157E+02 0.141E+02 0.987E+02   -.583E+00 0.145E+01 -.355E+01
   -.139E+02 0.121E+02 0.106E+03   0.132E+02 -.106E+02 -.110E+03   0.655E+00 -.140E+01 0.353E+01
   0.184E+02 0.235E+02 -.896E+02   -.178E+02 -.221E+02 0.931E+02   -.600E+00 -.140E+01 -.358E+01
   -.216E+02 -.164E+02 0.107E+03   0.210E+02 0.149E+02 -.110E+03   0.588E+00 0.144E+01 0.348E+01
   0.522E+02 -.988E+02 -.106E+03   -.542E+02 0.994E+02 0.106E+03   0.198E+01 -.613E+00 0.175E+00
   -.517E+02 0.102E+03 0.119E+03   0.537E+02 -.102E+03 -.119E+03   -.200E+01 0.599E+00 -.152E+00
   -.546E+02 -.107E+03 0.120E+03   0.566E+02 0.108E+03 -.120E+03   -.205E+01 -.505E+00 -.212E+00
   0.547E+02 0.112E+03 -.103E+03   -.567E+02 -.113E+03 0.103E+03   0.200E+01 0.559E+00 0.131E+00
   0.741E+01 -.119E+03 -.573E+02   -.559E+01 0.120E+03 0.541E+02   -.181E+01 -.129E+01 0.323E+01
   -.499E+01 0.121E+03 0.631E+02   0.317E+01 -.123E+03 -.599E+02   0.181E+01 0.134E+01 -.322E+01
   -.706E+01 -.126E+03 0.668E+02   0.526E+01 0.128E+03 -.636E+02   0.179E+01 -.123E+01 -.327E+01
   0.134E+02 0.129E+03 -.486E+02   -.116E+02 -.131E+03 0.454E+02   -.182E+01 0.124E+01 0.317E+01
   -.600E+02 -.101E+03 -.312E+02   0.600E+02 0.104E+03 0.278E+02   -.246E-02 -.220E+01 0.337E+01
   0.604E+02 0.972E+02 0.336E+02   -.604E+02 -.994E+02 -.303E+02   0.256E-01 0.226E+01 -.334E+01
   0.582E+02 -.104E+03 0.386E+02   -.582E+02 0.106E+03 -.352E+02   0.353E-01 -.224E+01 -.335E+01
   -.473E+02 0.106E+03 -.138E+02   0.473E+02 -.108E+03 0.104E+02   -.343E-01 0.223E+01 0.333E+01
   -.949E+02 -.175E+02 -.477E+02   0.962E+02 0.164E+02 0.475E+02   -.125E+01 0.111E+01 0.206E+00
   0.951E+02 0.136E+02 0.534E+02   -.964E+02 -.124E+02 -.531E+02   0.128E+01 -.118E+01 -.248E+00
   0.935E+02 -.201E+02 0.610E+02   -.948E+02 0.190E+02 -.608E+02   0.127E+01 0.106E+01 -.216E+00
   -.889E+02 0.224E+02 -.311E+02   0.902E+02 -.213E+02 0.309E+02   -.129E+01 -.112E+01 0.138E+00
   -.152E+03 -.108E+03 -.152E+03   0.153E+03 0.108E+03 0.152E+03   -.934E+00 -.159E+00 -.211E+00
   0.150E+03 0.107E+03 0.158E+03   -.150E+03 -.107E+03 -.158E+03   0.910E+00 0.165E+00 0.202E+00
   0.151E+03 -.115E+03 0.168E+03   -.152E+03 0.115E+03 -.168E+03   0.968E+00 -.107E+00 0.156E+00
   -.147E+03 0.120E+03 -.124E+03   0.148E+03 -.120E+03 0.124E+03   -.101E+01 0.105E+00 -.332E+00
   -.985E+02 0.968E+02 0.453E+02   0.993E+02 -.978E+02 -.456E+02   -.812E+00 0.108E+01 0.347E+00
   0.985E+02 -.102E+03 -.392E+02   -.993E+02 0.103E+03 0.396E+02   0.842E+00 -.111E+01 -.391E+00
   0.965E+02 0.994E+02 -.357E+02   -.973E+02 -.100E+03 0.361E+02   0.791E+00 0.110E+01 -.388E+00
   -.950E+02 -.988E+02 0.615E+02   0.958E+02 0.998E+02 -.618E+02   -.802E+00 -.110E+01 0.320E+00
   -.692E+02 -.195E+03 -.426E+02   0.674E+02 0.194E+03 0.450E+02   0.181E+01 0.629E+00 -.239E+01
   0.735E+02 0.178E+03 0.261E+02   -.718E+02 -.178E+03 -.285E+02   -.178E+01 -.656E+00 0.234E+01
   0.690E+02 -.189E+03 0.380E+02   -.672E+02 0.189E+03 -.404E+02   -.178E+01 0.651E+00 0.237E+01
   -.483E+02 0.181E+03 -.280E+02   0.464E+02 -.180E+03 0.304E+02   0.184E+01 -.572E+00 -.241E+01
   0.430E+02 -.226E+03 -.724E+02   -.425E+02 0.224E+03 0.748E+02   -.522E+00 0.197E+01 -.233E+01
   -.374E+02 0.224E+03 0.600E+02   0.368E+02 -.222E+03 -.622E+02   0.528E+00 -.204E+01 0.229E+01
   -.386E+02 -.233E+03 0.747E+02   0.380E+02 0.231E+03 -.770E+02   0.544E+00 0.198E+01 0.231E+01
   0.434E+02 0.228E+03 -.617E+02   -.429E+02 -.226E+03 0.641E+02   -.421E+00 -.199E+01 -.241E+01
   -.142E+03 0.361E+03 -.517E+01   0.144E+03 -.363E+03 0.652E+01   -.217E+01 0.179E+01 -.136E+01
   0.144E+03 -.360E+03 -.162E+02   -.146E+03 0.362E+03 0.148E+02   0.214E+01 -.172E+01 0.138E+01
   -.136E+03 -.373E+03 0.191E+02   0.139E+03 0.375E+03 -.178E+02   -.212E+01 -.181E+01 -.132E+01
   0.116E+03 0.366E+03 -.619E+01   -.119E+03 -.368E+03 0.484E+01   0.269E+01 0.193E+01 0.136E+01
   -.245E+02 0.393E+03 -.929E+02   0.231E+02 -.395E+03 0.966E+02   0.140E+01 0.201E+01 -.378E+01
   0.280E+02 -.404E+03 0.488E+02   -.266E+02 0.406E+03 -.525E+02   -.136E+01 -.178E+01 0.377E+01
   -.211E+02 -.411E+03 -.507E+02   0.198E+02 0.413E+03 0.545E+02   0.131E+01 -.178E+01 -.377E+01
   0.503E+01 0.396E+03 0.437E+02   -.381E+01 -.397E+03 -.475E+02   -.118E+01 0.172E+01 0.393E+01
   -.891E+02 -.344E+03 0.647E+02   0.898E+02 0.346E+03 -.680E+02   -.746E+00 -.182E+01 0.335E+01
   0.103E+03 0.316E+03 -.110E+03   -.104E+03 -.318E+03 0.113E+03   0.734E+00 0.205E+01 -.348E+01
   0.920E+02 -.335E+03 -.802E+02   -.927E+02 0.337E+03 0.836E+02   0.750E+00 -.190E+01 -.341E+01
   -.853E+02 0.322E+03 0.668E+02   0.859E+02 -.324E+03 -.702E+02   -.701E+00 0.194E+01 0.349E+01
   -.160E+03 -.253E+03 0.378E+02   0.162E+03 0.252E+03 -.388E+02   -.290E+01 0.658E+00 0.989E+00
   0.166E+03 0.219E+03 -.706E+02   -.169E+03 -.219E+03 0.717E+02   0.291E+01 -.674E+00 -.108E+01
   0.157E+03 -.233E+03 -.553E+02   -.159E+03 0.232E+03 0.564E+02   0.293E+01 0.738E+00 -.109E+01
   -.134E+03 0.218E+03 0.486E+02   0.137E+03 -.218E+03 -.496E+02   -.293E+01 -.657E+00 0.107E+01
   -.161E+03 0.660E+02 0.106E+03   0.162E+03 -.664E+02 -.106E+03   -.134E+01 0.358E+00 -.278E+00
   0.160E+03 -.635E+02 -.901E+02   -.162E+03 0.639E+02 0.898E+02   0.133E+01 -.387E+00 0.256E+00
   0.158E+03 0.754E+02 -.885E+02   -.159E+03 -.757E+02 0.883E+02   0.132E+01 0.360E+00 0.220E+00
   -.159E+03 -.730E+02 0.107E+03   0.160E+03 0.733E+02 -.107E+03   -.136E+01 -.291E+00 -.259E+00
   -.351E+02 -.167E+03 -.197E+03   0.349E+02 0.167E+03 0.197E+03   0.115E+00 -.869E+00 -.193E+00
   0.324E+02 0.175E+03 0.214E+03   -.323E+02 -.175E+03 -.214E+03   -.767E-01 0.840E+00 0.151E+00
   0.328E+02 -.183E+03 0.215E+03   -.327E+02 0.184E+03 -.215E+03   -.133E+00 -.788E+00 0.132E+00
   -.306E+02 0.187E+03 -.200E+03   0.305E+02 -.188E+03 0.200E+03   0.766E-01 0.792E+00 -.149E+00
   -.407E+01 0.286E+03 -.493E+02   0.472E+01 -.285E+03 0.492E+02   -.652E+00 -.104E+01 0.106E+00
   -.113E+03 0.194E+03 -.247E+03   0.137E+03 -.202E+03 0.241E+03   -.234E+02 0.806E+01 0.607E+01
   0.107E+03 -.189E+03 0.234E+03   -.131E+03 0.196E+03 -.228E+03   0.237E+02 -.737E+01 -.605E+01
   -.109E+03 -.209E+03 -.246E+03   0.133E+03 0.217E+03 0.240E+03   -.236E+02 -.765E+01 0.595E+01
   0.111E+03 -.180E+02 0.273E+03   -.138E+03 0.172E+02 -.271E+03   0.265E+02 0.738E+00 -.249E+01
   -.364E+01 -.423E+02 -.100E+03   0.642E+01 0.509E+02 0.732E+02   -.280E+01 -.865E+01 0.269E+02
   -.802E+01 0.352E+02 0.813E+02   0.490E+01 -.450E+02 -.546E+02   0.312E+01 0.993E+01 -.269E+02
   0.591E+01 0.122E+02 -.102E+03   -.294E+01 -.211E+02 0.759E+02   -.298E+01 0.901E+01 0.267E+02
   -.233E+02 -.112E+03 0.852E+02   0.201E+02 0.121E+03 -.583E+02   0.324E+01 -.906E+01 -.271E+02
   0.885E+02 -.112E+03 -.250E+03   -.111E+03 0.124E+03 0.244E+03   0.225E+02 -.121E+02 0.581E+01
   -.861E+02 0.704E+02 0.215E+03   0.109E+03 -.823E+02 -.209E+03   -.230E+02 0.119E+02 -.577E+01
   0.970E+02 0.825E+02 -.250E+03   -.120E+03 -.944E+02 0.244E+03   0.226E+02 0.118E+02 0.575E+01
   -.120E+03 -.970E+02 0.224E+03   0.144E+03 0.105E+03 -.216E+03   -.237E+02 -.753E+01 -.792E+01
   -.232E+03 0.133E+03 0.200E+01   0.261E+03 -.148E+03 -.428E+01   -.294E+02 0.147E+02 0.224E+01
   0.234E+03 -.138E+03 0.436E+01   -.264E+03 0.152E+03 -.170E+01   0.297E+02 -.144E+02 -.264E+01
   0.229E+03 0.113E+03 0.317E+02   -.260E+03 -.125E+03 -.300E+02   0.305E+02 0.126E+02 -.169E+01
   -.231E+03 -.128E+03 0.124E+02   0.260E+03 0.142E+03 -.146E+02   -.295E+02 -.147E+02 0.216E+01
   0.178E+03 -.111E+03 -.700E+02   -.208E+03 0.126E+03 0.699E+02   0.297E+02 -.149E+02 0.331E-01
   -.176E+03 0.944E+02 0.880E+02   0.207E+03 -.109E+03 -.882E+02   -.300E+02 0.144E+02 0.236E+00
   0.180E+03 0.115E+03 -.639E+02   -.209E+03 -.130E+03 0.637E+02   0.297E+02 0.148E+02 0.111E+00
   -.189E+03 -.996E+02 0.784E+02   0.220E+03 0.112E+03 -.776E+02   -.306E+02 -.127E+02 -.787E+00
   -.214E+03 0.273E+03 0.138E+03   0.244E+03 -.288E+03 -.139E+03   -.301E+02 0.146E+02 0.898E+00
   0.219E+03 -.265E+03 -.136E+03   -.249E+03 0.279E+03 0.136E+03   0.303E+02 -.141E+02 -.244E+00
   -.214E+03 -.282E+03 0.148E+03   0.244E+03 0.296E+03 -.149E+03   -.300E+02 -.147E+02 0.803E+00
   0.218E+03 0.280E+03 -.124E+03   -.248E+03 -.295E+03 0.124E+03   0.302E+02 0.145E+02 -.399E+00
   -.240E+03 -.864E+02 -.710E+02   0.269E+03 0.711E+02 0.724E+02   -.294E+02 0.153E+02 -.146E+01
   0.239E+03 0.669E+02 0.596E+02   -.268E+03 -.510E+02 -.603E+02   0.292E+02 -.159E+02 0.663E+00
   0.235E+03 -.785E+02 0.682E+02   -.264E+03 0.627E+02 -.691E+02   0.292E+02 0.158E+02 0.876E+00
   -.207E+03 0.697E+02 -.377E+02   0.237E+03 -.538E+02 0.390E+02   -.292E+02 -.159E+02 -.121E+01
   -.704E+02 0.507E+03 -.105E+03   0.930E+02 -.513E+03 0.101E+03   -.226E+02 0.652E+01 0.401E+01
   0.573E+02 -.543E+03 -.128E+02   -.787E+02 0.549E+03 0.171E+02   0.214E+02 -.641E+01 -.432E+01
   -.491E+02 -.554E+03 0.186E+02   0.702E+02 0.562E+03 -.237E+02   -.212E+02 -.740E+01 0.507E+01
   0.294E+02 0.534E+03 -.620E+02   -.515E+02 -.542E+03 0.672E+02   0.222E+02 0.795E+01 -.516E+01
   -.132E+02 -.371E+03 -.155E+03   0.626E+01 0.358E+03 0.179E+03   0.692E+01 0.131E+02 -.241E+02
   0.503E+02 0.271E+03 0.724E+02   -.432E+02 -.257E+03 -.965E+02   -.719E+01 -.140E+02 0.241E+02
   -.124E+02 0.361E+03 -.173E+03   0.562E+01 -.348E+03 0.197E+03   0.684E+01 -.127E+02 -.242E+02
   0.161E+02 -.369E+03 0.153E+03   -.928E+01 0.356E+03 -.177E+03   -.680E+01 0.131E+02 0.244E+02
   -.131E+03 -.368E+03 -.243E+02   0.156E+03 0.355E+03 0.321E+02   -.249E+02 0.136E+02 -.778E+01
   0.148E+03 0.312E+03 -.435E+02   -.173E+03 -.298E+03 0.370E+02   0.248E+02 -.139E+02 0.652E+01
   0.127E+03 -.345E+03 -.292E+01   -.151E+03 0.330E+03 -.367E+01   0.241E+02 0.148E+02 0.661E+01
   -.124E+03 0.340E+03 -.239E+02   0.148E+03 -.326E+03 0.312E+02   -.238E+02 -.139E+02 -.730E+01
   0.202E+02 0.680E+03 0.319E+03   -.177E+02 -.691E+03 -.331E+03   -.254E+01 0.109E+02 0.125E+02
 -----------------------------------------------------------------------------------------------
   0.118E+01 -.122E+02 -.130E+02   0.821E-12 0.318E-11 0.341E-12   -.118E+01 0.122E+02 0.130E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.07184     -7.63708     15.99810        -0.001381      0.004853     -0.002794
      7.98672     15.88842      0.05049        -0.002226     -0.004214     -0.001524
      4.85714     15.62036      1.70011         0.003827     -0.001585     -0.004568
      5.27849      9.14729     14.32974        -0.006693     -0.002623      0.005327
     10.20404      0.98144      1.70000         0.004907     -0.001004     -0.001937
     -0.02802      6.97857     14.23222        -0.015194     -0.002722      0.012773
      7.42707     -5.44527     15.98786         0.000914     -0.003264      0.000337
      1.94694      5.42105     15.83920         0.000739      0.001452      0.011497
     10.12255     -0.25070      4.80970        -0.008166      0.004314     -0.004699
      0.05774      8.57845     11.24028         0.009817      0.003630      0.007385
      4.74354      0.32319      4.81754        -0.008290     -0.002109     -0.003223
      5.42627      7.82947     11.24157         0.007070      0.003290      0.001676
      4.07918     -2.27876      4.69889         0.007397     -0.003486     -0.001479
      6.05709     10.47324     11.42682        -0.010862      0.006267     -0.000983
      9.41743      2.31612      4.72654         0.011356      0.008658     -0.003944
      0.57002      6.34896     11.10151        -0.006286     -0.013087      0.004201
      3.45787     -1.38558     10.07638         0.003461      0.007372     -0.000533
      6.65839      9.65206      6.01972        -0.005526     -0.005387     -0.000081
      1.31202      6.85549      5.84280        -0.006327      0.006190     -0.005222
      8.79873      1.42074     10.10278         0.004127     -0.003651      0.001323
      4.23726     -2.86610     10.69442         0.004988      0.003737     -0.000678
      5.85411     11.12586      5.41839        -0.005333     -0.000810     -0.001033
      0.55058      5.35279      5.25415        -0.005484     -0.000212     -0.003986
      9.60632      2.90048     10.68191         0.004084      0.001345      0.006470
      4.55315     -2.30729      9.02119         0.005339      0.004149     -0.003395
      5.54947     10.54474      7.08571        -0.004122     -0.002000      0.002208
      0.22017      5.94636      6.91286        -0.008012      0.003351     -0.000320
      9.87230      2.32150      9.00790         0.009299     -0.000112      0.000847
      3.86241     -5.02013      9.72152         0.001771     -0.003381     -0.001420
      6.17946     -3.30637      6.42944        -0.000420      0.002335     -0.000284
      0.93941      3.22432      6.29319        -0.001038     -0.004706      0.001327
      9.17848      5.05784      9.75533         0.003147      0.005922     -0.002029
      7.59676     -2.90680      7.41017         0.002276      0.001503      0.000528
      2.44029     11.17865      8.72262        -0.003886     -0.003562     -0.001665
      2.34432      2.89749      7.31902         0.004285      0.000235      0.003713
      7.78437      5.41819      8.72426        -0.002377      0.006524     -0.001165
      6.23769     -3.80437      8.14614         0.001322      0.001621      0.003836
      3.83379     12.03274      7.99828        -0.001666     -0.002526     -0.005997
      0.93435      3.76324      7.99942         0.001499      0.000547      0.005008
      9.19920      4.56885      8.03400        -0.000752      0.005334     -0.006709
      1.56813     12.04595      2.84704         0.014141     -0.005745      0.001860
      8.48545     -3.75775     13.24352        -0.007231      0.006611     -0.001032
      6.95260      4.56507      2.66718         0.009743      0.004402     -0.001213
      3.11413      3.76495     13.27505        -0.010600     -0.009482     -0.006950
      2.45774     -5.74005     13.49944         0.007147     -0.001545     -0.001791
      7.64429     14.16377      2.70365        -0.002397      0.001382      0.001378
      2.35463      2.39749      2.55519        -0.006269     -0.002424     -0.000444
      7.76321      5.81823     13.47929         0.007085      0.000227      0.003797
      1.08843      9.05554      7.58610         0.005311     -0.005485      0.003306
      9.00933     -0.78470      8.46943        -0.003979      0.006878     -0.004934
      3.65933      0.78343      8.49738        -0.005442     -0.002853     -0.001413
      6.49968      7.43984      7.50294         0.006678      0.004392      0.004226
      1.31845     10.76986      7.15277         0.008269     -0.004714      0.000211
      8.77976     -2.49704      8.91129        -0.005835      0.005166     -0.001748
      3.41041      2.49306      8.93595        -0.005857     -0.001919      0.003612
      6.72772      5.73431      7.03967         0.007047      0.003022     -0.001965
      1.33475      9.55297      5.87612         0.005350     -0.006395     -0.002336
      8.74359     -1.27259     10.17939        -0.004469      0.006574      0.000377
      3.39465      1.27231     10.20776        -0.003286     -0.004861      0.006919
      6.75005      6.97347      5.78446         0.005500      0.005169     -0.003367
      0.06070     -0.16125     10.98376         0.004444      0.006170     -0.000595
     10.01245      8.44754      5.09649        -0.005401     -0.005922      0.000286
      4.72217      8.09635      5.01373        -0.002405      0.004980     -0.002424
      5.42391      0.16826     10.98844         0.007133     -0.003124     -0.001946
      1.65971     -0.44387     10.25435         0.007187      0.003099     -0.000377
      8.42169      8.71824      5.84744        -0.009460     -0.001204      0.001488
      3.13033      7.80008      5.75540        -0.003351      0.002039     -0.000233
      7.01898      0.47451     10.26074         0.010367     -0.001475     -0.000860
      0.42570      0.45066      9.34114         0.005015      0.008510     -0.001520
      9.67250      7.82790      6.74161        -0.005204     -0.005722      0.001946
      5.79474     -0.42705      9.34064         0.005303     -0.005311     -0.001275
      4.36904      8.68779      6.66734        -0.002566      0.005328      0.000084
     -0.27750      3.61910     13.95083        -0.008421     -0.010644      0.002833
      9.11890      2.86350     12.98318        -0.013473     -0.002882      0.010011
      9.10652      2.70805     14.76327        -0.002381     -0.006759      0.007148
     -0.36542      1.83070     13.80075        -0.012911     -0.005551     -0.001294
      2.55116     -1.14471      3.62454        -0.001821     -0.004314      0.008774
      7.61694      9.35020     12.45865         0.006296      0.000717     -0.008359
      7.88623      1.19288      3.64588        -0.002589     -0.002063      0.001691
      2.13318      7.39457     12.21281         0.005191     -0.012678     -0.002074
      1.23682     -0.58434      3.63527        -0.001728      0.001991      0.004719
      8.94143      8.81088     12.44170        -0.009303      0.011823     -0.009077
      6.56519      0.64510      3.65411         0.003212      0.006798      0.004834
      3.51177      7.75183     12.29769        -0.004723     -0.000839      0.006071
      0.42066     -0.68260      4.75652         0.008385     -0.002999     -0.003247
      9.74739      8.96659     11.32034        -0.008105      0.005721      0.013123
      5.74318      0.75160      4.76854         0.008268      0.000578     -0.004993
      4.38032      7.52738     11.23463        -0.003455      0.003250     -0.005023
      0.95681     -1.33537      5.88279         0.008202      0.001176     -0.007794
      9.18519      9.61849     10.20750        -0.009083      0.002392      0.015380
      6.28245      1.39536      5.89676         0.011446      0.006608     -0.003347
      3.83231      6.92814     10.08277        -0.006806      0.005277      0.009634
      2.27631     -1.93684      5.85610        -0.006331      0.009733     -0.012201
      7.85555     10.19007     10.24568         0.009529     -0.001079      0.011004
      7.60615      1.98747      5.87308        -0.010163     -0.007764     -0.010307
      2.45857      6.46498     10.05248         0.002338      0.002623      0.015691
      3.08261     -1.83724      4.70773        -0.012537      0.008602     -0.010197
      7.06387     10.05697     11.39794         0.010487     -0.010017      0.000910
      8.41719      1.88362      4.72883        -0.019625     -0.002423      0.001097
      1.59760      6.70701     11.13267         0.017262     -0.002674      0.004955
      2.03048     -2.58822      8.06155        -0.017194      0.004481      0.013823
      8.06961     10.85565      8.04499         0.013303     -0.004928     -0.014038
      2.74251      5.71265      7.89039         0.017258      0.004983     -0.009619
      7.36408      2.62539      8.08085        -0.017455     -0.001134      0.006677
      0.75926     -1.90430      8.11179         0.008957     -0.007193      0.006876
      9.34755     10.18489      7.97886        -0.009638      0.014968     -0.015236
      6.09315      1.94104      8.13005         0.012498      0.006543      0.008720
      4.04674      6.33046      7.86488        -0.005706     -0.006162     -0.018132
      0.02688     -1.69180      9.42832         0.000780     -0.000893     -0.000134
     10.06125      9.97176      6.65424         0.003261     -0.007468      0.004128
      4.77449      6.54617      6.54912         0.008869      0.007269     -0.001537
      5.37057      1.71053      9.44752         0.001111     -0.006044     -0.000465
      0.33824     -2.80110     10.41221         0.004742      0.005319     -0.011845
      9.73748     11.08792      5.68429        -0.009679     -0.007304      0.016244
      4.44717      5.45012      5.55637        -0.010728     -0.001349      0.012438
      5.67831      2.81825     10.43353         0.009203     -0.001086     -0.015702
      1.61720     -3.47002     10.40139        -0.001533      0.009344     -0.010494
      8.46592     11.77073      5.72209         0.007183     -0.007308      0.002816
      3.17191      4.77385      5.58032        -0.000906      0.015473      0.011137
      6.95054      3.49999     10.41706        -0.000902     -0.008054     -0.009078
      2.63571     -3.28051      9.28442         0.003672     -0.001623     -0.002858
      7.44893     11.55244      6.83359         0.000009      0.006203      0.004609
      2.14692      4.98832      6.68449         0.000334     -0.011509     -0.001888
      7.97182      3.31218      9.30283         0.005862      0.004588     -0.000387
      3.79388     -2.39406      9.80807        -0.008555     -0.007970     -0.006697
      6.30669     10.65193      6.29904         0.009070      0.001755      0.010112
      0.98377      5.84960      6.13166         0.013166     -0.006541      0.000089
      9.13475      2.42362      9.81378        -0.018805      0.011795     -0.007899
      3.22632     11.92004      8.90276        -0.005575      0.017195      0.001900
      6.82876     -3.66746      7.23426         0.007239     -0.011012     -0.000454
      1.55417      3.62581      7.10619         0.008060      0.019718     -0.001470
      8.57137      4.68284      8.92447        -0.004508     -0.011879      0.003809
      1.06992     -4.50822     12.38694        -0.008273      0.001345      0.005297
      9.01303     12.85887      3.76459         0.013283     -0.001077     -0.008004
      3.71786      3.70850      3.61035         0.007617     -0.005509     -0.011290
      6.38996      4.55058     12.39137        -0.010321     -0.005044      0.004948
     -0.25803     -3.92761     12.33167         0.005075     -0.004990      0.009813
     10.32735     12.24517      3.78374        -0.006143      0.003862      0.001998
      5.02671      4.33306      3.62805         0.004639     -0.006648     -0.016797
      5.07311      3.94440     12.34960         0.000839      0.003345      0.013074
      0.58682     12.51437      2.79368        -0.008865      0.004394     -0.004406
      9.47825     -4.19941     13.31784         0.008822      0.001346      0.004615
      5.97444      4.08861      2.61978        -0.011937     -0.000563      0.000394
      4.10975      4.20032     13.34123         0.009095      0.001829     -0.006954
      0.19585     13.36743      1.77180        -0.002880      0.004912     -0.002486
      9.87412     -5.02312     14.36445         0.009581     -0.006874      0.008657
      5.58393      3.23768      1.59429        -0.014063      0.000374      0.004404
      4.50516      5.02757     14.38366         0.002632      0.004350      0.007401
      0.49298     -5.56903     14.43235         0.000776      0.009392     -0.007153
      9.58764     13.94401      1.73713        -0.008463     -0.010912      0.008594
      4.28819      2.63582      1.57267         0.007760      0.008875      0.000522
      5.80944      5.60763     14.43361        -0.005794     -0.007070     -0.003016
      1.45343     -5.32364     13.45974        -0.007347      0.004286      0.003176
      8.63583     13.71395      2.71979         0.015074     -0.004233      0.000086
      3.34226      2.85478      2.56438         0.013664      0.007677      0.000521
      6.76581      5.38495     13.45264        -0.014806     -0.008508      0.006205
      0.87454      9.82085      6.83269        -0.010635     -0.004332     -0.000412
      9.21657     -1.54435      9.23021         0.010362      0.005023      0.002545
      3.86072      1.54697      9.25615         0.015372      0.000221     -0.001930
      6.28606      6.68951      6.73443        -0.013818     -0.003678     -0.001858
      0.58612     -0.37611     10.04338        -0.005885     -0.005990     -0.001928
      9.49778      8.65600      6.04409         0.010777      0.011512      0.008092
      4.20621      7.86930      5.95630        -0.000108     -0.007218      0.003171
      5.94639      0.39596     10.04944        -0.010006      0.005808     -0.002218
      9.74807      2.75535     13.87432        -0.006139     -0.004009      0.003619
      3.09085     -0.84810      2.39828         0.010936     -0.002281     -0.002334
      7.07145      9.00947     13.66837        -0.009044     -0.003322     -0.000140
      8.43373      0.87702      2.42688         0.011122      0.006343      0.000690
      1.55106      7.80777     13.37967        -0.011977     -0.024207      0.002161
      2.17008     -0.17197      1.69760         0.002095      0.006571     -0.015925
      7.99379      8.32301     14.35241        -0.005209     -0.007635      0.012505
      7.50826      0.19871      1.73369         0.004455     -0.006612     -0.015627
      2.50630      8.29676     14.16783         0.003204      0.003203      0.017546
      1.04285      0.01596      2.41177        -0.007011      0.000689     -0.003628
      9.13024      8.16329     13.64717         0.005674      0.001349      0.001246
      6.37448      0.03195      2.43801        -0.005672     -0.001139      0.000423
      3.70186      8.30949     13.54570         0.004644      0.006517     -0.006005
      2.75380     -2.58748      6.95992         0.008362     -0.001850     -0.012586
      7.35687     10.84128      9.15264        -0.006923      0.003724      0.009346
      1.98002      5.80165      8.95902        -0.010846     -0.001486      0.007123
      8.08587      2.63076      6.97882         0.010739      0.005193     -0.012434
      0.23640     -1.34256      7.04274        -0.009685      0.009805     -0.013009
      9.89514      9.63878      9.04240         0.014753     -0.006144      0.011502
      5.56377      1.39394      7.05720        -0.008424     -0.005554     -0.013508
      4.58620      6.85296      8.94630         0.008689      0.007710      0.007925
     -0.06251     11.34875      4.76325         0.013699     -0.002532     -0.007562
     10.12940     -3.05831     11.32691        -0.008626      0.005977      0.004394
      5.34199      5.21018      4.62416         0.014294      0.001986     -0.008757
      4.76897      3.06782     11.34919        -0.007475     -0.003686      0.005790
      1.96462     -4.27681     11.38026         0.006435     -0.004754      0.005461
      8.12401     12.61350      4.77191        -0.002519      0.006402     -0.008190
      2.82949      3.94227      4.62076        -0.003474     -0.006988     -0.008312
      7.28543      4.32446     11.38521         0.006504      0.006801      0.005802
      0.84836     13.83940      0.66422         0.003307     -0.005027     -0.002681
      9.20892     -5.48725     15.47216        -0.006206      0.004780     -0.000721
      6.23875      2.78267      0.47717         0.009770     -0.000834     -0.002456
      3.83988      5.46588     15.50315        -0.009051      0.000600     -0.006952
     10.66414      2.01383      0.12177        -0.007122     -0.004551      0.009821
     10.68704     14.63543      0.00434         0.010262     -0.008124     -0.015523
      5.27746     14.55903      0.13926        -0.011312      0.007220      0.008566
      4.80046     -6.33095     15.86447         0.009555     -0.010998     -0.011949
      0.55681     -6.33708     15.56518         0.013395     -0.001273     -0.006170
      9.52087     14.72177      0.61040        -0.019346     -0.005690     -0.000722
      4.22710      1.84875      0.45391        -0.014103     -0.004475      0.004106
      5.86464      6.37735     15.56693         0.006710     -0.003695     -0.005433
      1.06479      5.44783     14.17390        -0.004569      0.003362      0.020270
 -----------------------------------------------------------------------------------
    total drift:                                0.003533      0.000957     -0.000958


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1424.29729640 eV

  energy  without entropy=    -1424.29729640  energy(sigma->0) =    -1424.29729640
 


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


    POTLOK:  cpu time    0.9549: real time    0.9552


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


 stress matrix after NEB project (eV)
     -1.40944      0.41444     -1.33622
      0.41444      0.50171      0.23727
     -1.33622      0.23727      3.50113
  FORCES: max atom, RMS     0.027094    0.012608
  FORCE total and by dimension    0.180957    0.024207
  Stress total and by dimension    4.303867    3.501134
 writing wavefunctions
     LOOP+:  cpu time 1164.8476: real time 1165.4472
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.346   0.422   9.224   9.993
  2        0.357   0.450   9.219  10.026
  3        0.391   0.403   9.262  10.056
  4        0.387   0.395   9.260  10.042
  5        0.386   0.395   9.264  10.046
  6        0.387   0.430   9.117   9.934
  7        0.463   0.304   9.266  10.034
  8        0.422   0.385   9.152   9.959
  9        0.635   0.048   0.000   0.683
 10        0.639   0.050   0.000   0.689
 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   0.682
 15        0.635   0.047   0.000   0.682
 16        0.636   0.047   0.000   0.683
 17        0.648   0.044   0.000   0.693
 18        0.649   0.044   0.000   0.693
 19        0.648   0.044   0.000   0.692
 20        0.649   0.044   0.000   0.693
 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   0.045   0.000   0.686
 25        0.643   0.045   0.000   0.687
 26        0.643   0.045   0.000   0.687
 27        0.643   0.045   0.000   0.687
 28        0.643   0.045   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   0.689
 33        0.647   0.045   0.000   0.692
 34        0.647   0.045   0.000   0.692
 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   0.683
 43        0.636   0.047   0.000   0.683
 44        0.632   0.048   0.000   0.680
 45        0.637   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   0.689
 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        0.646   0.045   0.000   0.690
 61        0.642   0.044   0.000   0.685
 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        0.648   0.045   0.000   0.692
 66        0.648   0.045   0.000   0.693
 67        0.647   0.044   0.000   0.692
 68        0.648   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        0.629   0.047   0.000   0.676
 74        0.641   0.044   0.000   0.685
 75        0.641   0.043   0.000   0.684
 76        0.641   0.043   0.000   0.684
 77        0.872   1.795   0.000   2.667
 78        0.873   1.797   0.000   2.670
 79        0.871   1.795   0.000   2.666
 80        0.873   1.801   0.000   2.674
 81        0.871   1.789   0.000   2.660
 82        0.869   1.786   0.000   2.654
 83        0.871   1.791   0.000   2.662
 84        0.870   1.788   0.000   2.658
 85        0.868   1.780   0.000   2.649
 86        0.869   1.784   0.000   2.654
 87        0.869   1.783   0.000   2.651
 88        0.867   1.779   0.000   2.646
 89        0.862   1.761   0.000   2.622
 90        0.863   1.764   0.000   2.626
 91        0.862   1.762   0.000   2.624
 92        0.861   1.759   0.000   2.621
 93        0.861   1.760   0.000   2.620
 94        0.862   1.764   0.000   2.625
 95        0.861   1.761   0.000   2.622
 96        0.862   1.765   0.000   2.627
 97        0.867   1.782   0.000   2.649
 98        0.868   1.785   0.000   2.653
 99        0.867   1.783   0.000   2.650
100        0.870   1.786   0.000   2.656
101        0.866   1.738   0.000   2.603
102        0.866   1.738   0.000   2.604
103        0.867   1.742   0.000   2.609
104        0.866   1.739   0.000   2.605
105        0.867   1.743   0.000   2.610
106        0.868   1.744   0.000   2.612
107        0.868   1.744   0.000   2.612
108        0.868   1.744   0.000   2.612
109        0.826   1.743   0.000   2.568
110        0.826   1.744   0.000   2.570
111        0.826   1.744   0.000   2.570
112        0.826   1.743   0.000   2.569
113        0.870   1.746   0.000   2.616
114        0.870   1.748   0.000   2.618
115        0.870   1.747   0.000   2.617
116        0.870   1.748   0.000   2.617
117        0.868   1.743   0.000   2.612
118        0.868   1.744   0.000   2.612
119        0.868   1.744   0.000   2.612
120        0.868   1.744   0.000   2.612
121        0.823   1.731   0.000   2.554
122        0.823   1.732   0.000   2.556
123        0.824   1.733   0.000   2.556
124        0.823   1.732   0.000   2.556
125        0.846   1.778   0.000   2.624
126        0.846   1.777   0.000   2.624
127        0.846   1.778   0.000   2.624
128        0.846   1.778   0.000   2.624
129        0.844   1.789   0.000   2.633
130        0.844   1.790   0.000   2.634
131        0.844   1.788   0.000   2.632
132        0.844   1.789   0.000   2.633
133        0.862   1.766   0.000   2.628
134        0.862   1.765   0.000   2.628
135        0.863   1.766   0.000   2.628
136        0.863   1.766   0.000   2.628
137        0.862   1.762   0.000   2.625
138        0.863   1.764   0.000   2.627
139        0.862   1.763   0.000   2.626
140        0.862   1.763   0.000   2.625
141        0.868   1.785   0.000   2.653
142        0.867   1.783   0.000   2.651
143        0.868   1.784   0.000   2.651
144        0.869   1.781   0.000   2.650
145        0.871   1.796   0.000   2.667
146        0.871   1.793   0.000   2.664
147        0.871   1.794   0.000   2.665
148        0.871   1.794   0.000   2.665
149        0.873   1.799   0.000   2.672
150        0.873   1.798   0.000   2.672
151        0.874   1.800   0.000   2.674
152        0.874   1.799   0.000   2.672
153        0.871   1.785   0.000   2.656
154        0.871   1.785   0.000   2.656
155        0.871   1.786   0.000   2.657
156        0.870   1.787   0.000   2.657
157        0.844   1.796   0.000   2.640
158        0.844   1.797   0.000   2.641
159        0.844   1.797   0.000   2.640
160        0.844   1.797   0.000   2.641
161        0.846   1.775   0.000   2.621
162        0.846   1.775   0.000   2.621
163        0.846   1.774   0.000   2.620
164        0.846   1.775   0.000   2.621
165        0.841   1.807   0.000   2.649
166        1.243   2.620   0.000   3.862
167        1.244   2.620   0.000   3.864
168        1.243   2.617   0.000   3.859
169        1.248   2.618   0.000   3.867
170        1.256   2.535   0.000   3.792
171        1.256   2.541   0.000   3.797
172        1.257   2.541   0.000   3.798
173        1.257   2.539   0.000   3.796
174        1.240   2.609   0.000   3.849
175        1.240   2.600   0.000   3.840
176        1.241   2.612   0.000   3.853
177        1.241   2.603   0.000   3.844
178        1.264   2.625   0.000   3.890
179        1.265   2.626   0.000   3.891
180        1.266   2.627   0.000   3.893
181        1.265   2.627   0.000   3.892
182        1.266   2.629   0.000   3.895
183        1.267   2.630   0.000   3.896
184        1.266   2.629   0.000   3.896
185        1.266   2.627   0.000   3.893
186        1.268   2.632   0.000   3.899
187        1.267   2.630   0.000   3.897
188        1.267   2.631   0.000   3.898
189        1.267   2.630   0.000   3.897
190        1.266   2.627   0.000   3.893
191        1.266   2.627   0.000   3.894
192        1.266   2.628   0.000   3.894
193        1.267   2.628   0.000   3.895
194        1.239   2.625   0.000   3.864
195        1.237   2.626   0.000   3.863
196        1.237   2.627   0.000   3.864
197        1.240   2.615   0.000   3.855
198        1.256   2.547   0.000   3.803
199        1.258   2.558   0.000   3.816
200        1.255   2.547   0.000   3.802
201        1.256   2.548   0.000   3.804
202        1.252   2.609   0.000   3.861
203        1.251   2.620   0.000   3.871
204        1.252   2.610   0.000   3.862
205        1.251   2.605   0.000   3.856
206        1.583   3.291   0.000   4.874
------------------------------------------------
tot      175.069 271.422  73.766 520.257
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.013   0.013
  2       -0.000   0.001   0.027   0.028
  3       -0.000   0.000   0.011   0.011
  4        0.000   0.000   0.014   0.014
  5        0.000  -0.000   0.001   0.001
  6       -0.001   0.008   0.460   0.467
  7        0.000   0.000   0.000   0.000
  8       -0.006   0.035   0.351   0.379
  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   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.000   0.000  -0.000
 77        0.000  -0.000   0.000  -0.000
 78        0.000   0.001   0.000   0.001
 79        0.000   0.000   0.000   0.000
 80        0.000   0.003   0.000   0.003
 81        0.000   0.000   0.000   0.000
 82        0.001   0.001   0.000   0.002
 83        0.000   0.000   0.000   0.000
 84        0.000   0.001   0.000   0.001
 85       -0.000  -0.000   0.000  -0.000
 86        0.000   0.001   0.000   0.001
 87       -0.000   0.000   0.000   0.000
 88        0.000   0.002   0.000   0.002
 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   0.000   0.000   0.000
 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   0.001   0.000   0.001
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  -0.000   0.000  -0.000
111        0.000   0.000   0.000   0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.001   0.000   0.001
115       -0.000  -0.000   0.000  -0.000
116        0.000   0.001   0.000   0.001
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  -0.000   0.000  -0.000
135        0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137        0.000   0.000   0.000   0.000
138        0.000   0.001   0.000   0.001
139        0.000   0.000   0.000   0.000
140        0.000   0.001   0.000   0.001
141        0.000  -0.000   0.000  -0.000
142       -0.000  -0.000   0.000  -0.000
143       -0.000  -0.000   0.000  -0.000
144        0.000   0.001   0.000   0.001
145        0.001   0.005   0.000   0.007
146        0.000   0.000   0.000   0.000
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        0.001   0.003   0.000   0.004
151        0.000   0.000   0.000   0.000
152       -0.000  -0.001   0.000  -0.001
153       -0.000   0.000   0.000   0.000
154        0.000   0.003   0.000   0.003
155       -0.000   0.000   0.000  -0.000
156        0.000   0.003   0.000   0.003
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        0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163       -0.000  -0.000   0.000  -0.000
164        0.000   0.000   0.000   0.000
165        0.000   0.001   0.000   0.001
166        0.001   0.003   0.000   0.004
167        0.001   0.003   0.000   0.003
168        0.000   0.000   0.000   0.000
169        0.016   0.049   0.000   0.065
170       -0.000  -0.000   0.000  -0.000
171        0.001  -0.000   0.000   0.001
172        0.000   0.000   0.000   0.001
173        0.001   0.002   0.000   0.003
174        0.000  -0.000   0.000  -0.000
175        0.006   0.018   0.000   0.024
176        0.000   0.000   0.000   0.000
177        0.001   0.013   0.000   0.014
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   0.001   0.000   0.001
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188        0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190        0.000   0.000   0.000   0.000
191        0.000   0.001   0.000   0.001
192        0.000   0.000   0.000   0.000
193        0.000   0.001   0.000   0.001
194        0.008   0.032   0.000   0.040
195       -0.000  -0.000   0.000  -0.000
196       -0.000  -0.000   0.000  -0.000
197        0.001   0.004   0.000   0.005
198       -0.000  -0.000   0.000  -0.000
199        0.012   0.028   0.000   0.040
200        0.001   0.002   0.000   0.003
201        0.000   0.000   0.000   0.000
202       -0.000   0.000   0.000   0.000
203        0.002   0.011   0.000   0.013
204        0.000   0.001   0.000   0.002
205        0.001   0.011   0.000   0.011
206        0.008   0.593   0.000   0.602
------------------------------------------------
tot        0.059   0.846   0.877   1.782
 

 total amount of memory used by VASP on root node   172269. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      36277. kBytes
   fftplans  :       8686. kBytes
   grid      :      26087. kBytes
   one-center:        653. kBytes
   wavefun   :      70566. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1244.152
                            User time (sec):     1240.921
                          System time (sec):        3.231
                         Elapsed time (sec):     1246.602
  
                   Maximum memory used (kb):      675496.
                   Average memory used (kb):           0.
  
                          Minor page faults:       719294
                          Major page faults:            8
                 Voluntary context switches:        11704
