 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.12  14:17:53
 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 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  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!!)
 
 
 POSCAR: Cu  H  C  N                             
  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                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.250  0.034  0.000- 168 1.98 165 1.98 199 2.05 197 2.05
   2  0.750  0.966  1.000- 167 1.98 166 1.98 200 2.05 198 2.05
   3  0.465  0.999  0.109- 161 1.91 171 1.93 195 1.94
   4  0.535  0.001  0.891- 162 1.91 172 1.93 196 1.94
   5  0.966  0.110  0.109- 163 1.91 169 1.93 193 1.94
   6  0.034  0.890  0.891- 164 1.91 170 1.93 194 1.94
   7  0.750  0.168  0.000- 190 1.87 191 1.87
   8  0.250  0.832  1.000- 189 1.87 192 1.87
   9  0.963  0.128  0.301-  81 1.09
  10  0.037  0.872  0.699-  82 1.09
  11  0.463  0.173  0.301-  83 1.09
  12  0.537  0.827  0.699-  84 1.09
  13  0.404  0.013  0.299-  93 1.09
  14  0.596  0.987  0.701-  94 1.09
  15  0.904  0.286  0.299-  95 1.09
  16  0.096  0.714  0.701-  96 1.09
  17  0.355  0.232  0.636- 121 1.10
  18  0.645  0.768  0.364- 122 1.10
  19  0.145  0.596  0.364- 123 1.10
  20  0.855  0.404  0.636- 124 1.10
  21  0.432  0.162  0.673- 121 1.10
  22  0.568  0.838  0.327- 122 1.10
  23  0.068  0.488  0.327- 123 1.10
  24  0.932  0.512  0.673- 124 1.10
  25  0.458  0.146  0.570- 121 1.10
  26  0.542  0.854  0.430- 122 1.10
  27  0.042  0.576  0.430- 123 1.10
  28  0.958  0.424  0.570- 124 1.10
  29  0.397  0.001  0.611- 125 1.09
  30  0.603  0.999  0.389- 126 1.09
  31  0.102  0.390  0.389- 127 1.09
  32  0.898  0.610  0.611- 128 1.09
  33  0.734  0.055  0.456- 126 1.10
  34  0.266  0.945  0.544- 125 1.10
  35  0.234  0.401  0.456- 127 1.10
  36  0.766  0.599  0.544- 128 1.10
  37  0.605  0.021  0.496- 126 1.10
  38  0.395  0.979  0.504- 125 1.10
  39  0.104  0.475  0.496- 127 1.10
  40  0.896  0.525  0.504- 128 1.10
  41  0.158  0.812  0.169- 137 1.09
  42  0.842  0.188  0.831- 138 1.09
  43  0.658  0.357  0.169- 139 1.09
  44  0.342  0.643  0.831- 140 1.09
  45  0.273  0.064  0.840- 149 1.09
  46  0.727  0.936  0.160- 150 1.09
  47  0.227  0.223  0.160- 151 1.09
  48  0.773  0.777  0.840- 152 1.09
  49  0.129  0.783  0.467- 153 1.10
  50  0.871  0.217  0.533- 154 1.10
  51  0.371  0.316  0.533- 155 1.10
  52  0.629  0.684  0.467- 156 1.10
  53  0.146  0.880  0.450- 153 1.10
  54  0.854  0.120  0.550- 154 1.10
  55  0.354  0.430  0.550- 155 1.10
  56  0.646  0.570  0.450- 156 1.10
  57  0.151  0.771  0.364- 153 1.09
  58  0.849  0.229  0.636- 154 1.09
  59  0.350  0.406  0.636- 155 1.09
  60  0.650  0.594  0.364- 156 1.09
  61  0.038  0.329  0.687- 157 1.10
  62  0.962  0.671  0.313- 158 1.10
  63  0.461  0.642  0.313- 159 1.10
  64  0.539  0.358  0.687- 160 1.10
  65  0.187  0.292  0.644- 157 1.10
  66  0.813  0.708  0.356- 158 1.10
  67  0.312  0.648  0.356- 159 1.10
  68  0.688  0.352  0.644- 160 1.10
  69  0.070  0.316  0.585- 157 1.10
  70  0.930  0.684  0.415- 158 1.10
  71  0.570  0.270  0.585- 160 1.10
  72  0.430  0.730  0.415- 159 1.10
  73  0.256  0.044  0.230- 161 1.37  93 1.39  77 1.43
  74  0.744  0.956  0.770- 162 1.37  94 1.39  78 1.43
  75  0.756  0.186  0.230- 163 1.37  95 1.39  79 1.43
  76  0.244  0.814  0.770- 164 1.37  96 1.39  80 1.43
  77  0.131  0.075  0.230- 169 1.38  81 1.39  73 1.43
  78  0.869  0.925  0.770- 170 1.38  82 1.39  74 1.43
  79  0.632  0.154  0.230- 171 1.38  83 1.39  75 1.43
  80  0.368  0.846  0.770- 172 1.38  84 1.39  76 1.43
  81  0.058  0.102  0.299-   9 1.09  77 1.39  85 1.41
  82  0.942  0.898  0.701-  10 1.09  78 1.39  86 1.41
  83  0.558  0.196  0.299-  11 1.09  79 1.39  87 1.41
  84  0.442  0.804  0.701-  12 1.09  80 1.39  88 1.41
  85  0.112  0.100  0.370- 177 1.37  81 1.41  89 1.45
  86  0.888  0.900  0.630- 178 1.37  82 1.41  90 1.45
  87  0.612  0.270  0.370- 179 1.37  83 1.41  91 1.45
  88  0.388  0.730  0.630- 180 1.37  84 1.41  92 1.45
  89  0.237  0.066  0.369- 173 1.37  93 1.41  85 1.45
  90  0.763  0.934  0.631- 174 1.37  94 1.41  86 1.45
  91  0.737  0.303  0.369- 176 1.37  95 1.41  87 1.45
  92  0.263  0.697  0.631- 175 1.37  96 1.41  88 1.45
  93  0.310  0.037  0.298-  13 1.09  73 1.39  89 1.41
  94  0.690  0.963  0.702-  14 1.09  74 1.39  90 1.41
  95  0.810  0.261  0.298-  15 1.09  75 1.39  91 1.41
  96  0.190  0.739  0.702-  16 1.09  76 1.39  92 1.41
  97  0.221  0.095  0.507- 173 1.32 101 1.44 117 1.53
  98  0.779  0.905  0.493- 174 1.32 102 1.44 118 1.53
  99  0.279  0.588  0.494- 175 1.32 104 1.44 119 1.53
 100  0.721  0.412  0.506- 176 1.32 103 1.44 120 1.53
 101  0.101  0.136  0.509- 177 1.32  97 1.44 105 1.52
 102  0.899  0.864  0.491- 178 1.32  98 1.44 106 1.52
 103  0.601  0.373  0.509- 179 1.32 100 1.44 108 1.52
 104  0.399  0.627  0.491- 180 1.32  99 1.44 107 1.52
 105  0.035  0.189  0.590- 109 1.52 101 1.52 154 1.53 157 1.56
 106  0.965  0.811  0.410- 110 1.52 102 1.52 153 1.53 158 1.56
 107  0.465  0.598  0.410- 111 1.52 104 1.52 156 1.53 159 1.56
 108  0.535  0.402  0.590- 112 1.52 103 1.52 155 1.53 160 1.56
 109  0.068  0.153  0.652- 182 1.32 113 1.44 105 1.52
 110  0.932  0.847  0.348- 181 1.32 114 1.44 106 1.52
 111  0.432  0.501  0.348- 183 1.32 115 1.44 107 1.52
 112  0.568  0.499  0.652- 184 1.32 116 1.44 108 1.52
 113  0.187  0.112  0.651- 185 1.32 109 1.44 117 1.52
 114  0.813  0.888  0.349- 186 1.32 110 1.44 118 1.52
 115  0.313  0.461  0.349- 187 1.32 111 1.44 119 1.52
 116  0.687  0.539  0.651- 188 1.32 112 1.44 120 1.52
 117  0.280  0.091  0.583- 113 1.52  97 1.53 125 1.54 121 1.55
 118  0.720  0.909  0.417- 114 1.52  98 1.53 126 1.54 122 1.55
 119  0.219  0.508  0.417- 115 1.52  99 1.53 127 1.54 123 1.55
 120  0.781  0.492  0.583- 116 1.52 100 1.53 128 1.54 124 1.55
 121  0.388  0.163  0.618-  25 1.10  17 1.10  21 1.10 117 1.55
 122  0.612  0.837  0.382-  26 1.10  18 1.10  22 1.10 118 1.55
 123  0.112  0.545  0.382-  27 1.10  19 1.10  23 1.10 119 1.55
 124  0.888  0.455  0.618-  28 1.10  20 1.10  24 1.10 120 1.55
 125  0.338  0.998  0.559-  29 1.09  38 1.10  34 1.10 117 1.54
 126  0.662  0.002  0.441-  30 1.09  37 1.10  33 1.10 118 1.54
 127  0.161  0.439  0.442-  31 1.09  39 1.10  35 1.10 119 1.54
 128  0.839  0.561  0.558-  32 1.09  40 1.10  36 1.10 120 1.54
 129  0.142  0.109  0.774- 185 1.37 149 1.40 133 1.45
 130  0.858  0.891  0.226- 186 1.37 150 1.40 134 1.45
 131  0.358  0.335  0.227- 187 1.37 151 1.40 135 1.45
 132  0.642  0.665  0.773- 188 1.37 152 1.40 136 1.45
 133  0.019  0.145  0.772- 182 1.36 138 1.41 129 1.45
 134  0.981  0.855  0.228- 181 1.36 137 1.41 130 1.45
 135  0.481  0.373  0.228- 183 1.36 139 1.41 131 1.45
 136  0.519  0.627  0.772- 184 1.36 140 1.41 132 1.45
 137  0.066  0.839  0.166-  41 1.09 141 1.39 134 1.41
 138  0.934  0.161  0.834-  42 1.09 142 1.39 133 1.41
 139  0.566  0.327  0.166-  43 1.09 143 1.39 135 1.41
 140  0.434  0.673  0.834-  44 1.09 144 1.39 136 1.41
 141  0.026  0.857  0.101- 189 1.37 137 1.39 146 1.43
 142  0.974  0.143  0.899- 190 1.37 138 1.39 145 1.43
 143  0.526  0.244  0.101- 191 1.37 139 1.39 147 1.43
 144  0.474  0.756  0.899- 192 1.37 140 1.39 148 1.43
 145  0.095  0.108  0.901- 197 1.37 149 1.39 142 1.43
 146  0.905  0.892  0.099- 198 1.37 150 1.39 141 1.43
 147  0.405  0.207  0.099- 199 1.37 151 1.39 143 1.43
 148  0.595  0.793  0.901- 200 1.37 152 1.39 144 1.43
 149  0.181  0.090  0.839-  45 1.09 145 1.39 129 1.40
 150  0.820  0.910  0.161-  46 1.09 146 1.39 130 1.40
 151  0.319  0.251  0.161-  47 1.09 147 1.39 131 1.40
 152  0.681  0.749  0.839-  48 1.09 148 1.39 132 1.40
 153  0.107  0.811  0.424-  57 1.09  49 1.10  53 1.10 106 1.53
 154  0.893  0.189  0.576-  58 1.09  50 1.10  54 1.10 105 1.53
 155  0.393  0.387  0.576-  59 1.09  51 1.10  55 1.10 108 1.53
 156  0.607  0.613  0.424-  60 1.09  52 1.10  56 1.10 107 1.53
 157  0.087  0.288  0.629-  69 1.10  65 1.10  61 1.10 105 1.56
 158  0.913  0.712  0.371-  70 1.10  66 1.10  62 1.10 106 1.56
 159  0.413  0.659  0.371-  72 1.10  67 1.10  63 1.10 107 1.56
 160  0.587  0.341  0.629-  71 1.10  68 1.10  64 1.10 108 1.56
 161  0.303  0.024  0.154- 165 1.34  73 1.37   3 1.91
 162  0.697  0.976  0.846- 166 1.34  74 1.37   4 1.91
 163  0.803  0.129  0.154- 167 1.34  75 1.37   5 1.91
 164  0.197  0.871  0.846- 168 1.34  76 1.37   6 1.91
 165  0.213  0.041  0.110- 161 1.34 169 1.35   1 1.98
 166  0.787  0.959  0.890- 162 1.34 170 1.35   2 1.98
 167  0.713  0.068  0.110- 163 1.34 171 1.35   2 1.98
 168  0.287  0.932  0.890- 164 1.34 172 1.35   1 1.98
 169  0.109  0.073  0.153- 165 1.35  77 1.38   5 1.93
 170  0.891  0.927  0.847- 166 1.35  78 1.38   6 1.93
 171  0.609  0.080  0.153- 167 1.35  79 1.38   3 1.93
 172  0.391  0.920  0.847- 168 1.35  80 1.38   4 1.93
 173  0.286  0.062  0.439-  97 1.32  89 1.37
 174  0.714  0.938  0.561-  98 1.32  90 1.37
 175  0.214  0.624  0.561-  99 1.32  92 1.37
 176  0.786  0.376  0.439- 100 1.32  91 1.37
 177  0.048  0.135  0.442- 101 1.32  85 1.37
 178  0.952  0.865  0.558- 102 1.32  86 1.37
 179  0.548  0.307  0.442- 103 1.32  87 1.37
 180  0.452  0.693  0.558- 104 1.32  88 1.37
 181  0.013  0.833  0.290- 110 1.32 134 1.36
 182  0.987  0.167  0.710- 109 1.32 133 1.36
 183  0.513  0.457  0.291- 111 1.32 135 1.36
 184  0.487  0.543  0.709- 112 1.32 136 1.36
 185  0.222  0.092  0.711- 113 1.32 129 1.37
 186  0.778  0.908  0.289- 114 1.32 130 1.37
 187  0.278  0.381  0.289- 115 1.32 131 1.37
 188  0.722  0.619  0.711- 116 1.32 132 1.37
 189  0.084  0.850  0.031- 194 1.35 141 1.37   8 1.87
 190  0.916  0.150  0.969- 193 1.35 142 1.37   7 1.87
 191  0.584  0.182  0.031- 196 1.35 143 1.37   7 1.87
 192  0.416  0.818  0.969- 195 1.35 144 1.37   8 1.87
 193  0.999  0.122  0.010- 197 1.33 190 1.35   5 1.94
 194  0.001  0.878  0.990- 198 1.33 189 1.35   6 1.94
 195  0.499  0.888  0.010- 200 1.33 192 1.35   3 1.94
 196  0.501  0.112  0.990- 199 1.33 191 1.35   4 1.94
 197  0.105  0.096  0.971- 193 1.33 145 1.37   1 2.05
 198  0.895  0.904  0.029- 194 1.33 146 1.37   2 2.05
 199  0.395  0.125  0.029- 196 1.33 147 1.37   1 2.05
 200  0.605  0.875  0.971- 195 1.33 148 1.37   2 2.05
 

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
  0.046754  0.000858 -0.000097      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    460
   number of dos      NEDOS =    301   number of ions     NIONS =    200
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  14574
   dimension x,y,z NGX =    80 NGY =  126 NGZ =  140
   dimension x,y,z NGXF=   160 NGYF=  252 NGZF=  280
   support grid    NGXF=   160 NGYF=  252 NGZF=  280
   ions per type =               8  64  88  40
 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                             

 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  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  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
 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
  Ionic Valenz
   ZVAL   =  11.00  1.00  4.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     704.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.54E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      14.22        95.94
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.027994  1.942626 14.378238  1.056771
  Thomas-Fermi vector in A             =   2.161967
 
 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
 non-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          108
 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 :     2843.32
      direct lattice vectors                 reciprocal lattice vectors
    10.693488673  0.006712975 -0.371073854     0.093507074  0.001716606 -0.000193050
    -0.285277654 14.674736280 -7.690963540    -0.000057121  0.067924507 -0.000417306
     0.035247183  0.110980714 18.059415408     0.001897000  0.028962283  0.055191093

  length of vectors
    10.699927143 16.570461321 18.059790806     0.093523029  0.067925813  0.062357591


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.04675354  0.00085830 -0.00009653       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) 
   0.24992953  0.03354275  0.00001043
   0.75007157  0.96645724  0.99999080
   0.46542221  0.99926952  0.10928933
   0.53457512  0.00072914  0.89070904
   0.96551446  0.10990385  0.10937528
   0.03448758  0.89009616  0.89062432
   0.74998962  0.16793854  0.00010359
   0.25000868  0.83206146  0.99989649
   0.96343473  0.12787556  0.30106466
   0.03656544  0.87212444  0.69893601
   0.46334689  0.17308356  0.30107870
   0.53665233  0.82691576  0.69892056
   0.40411789  0.01271508  0.29867073
   0.59588788  0.98728424  0.70132810
   0.90437967  0.28559449  0.29874657
   0.09562052  0.71440620  0.70125273
   0.35534527  0.23205881  0.63581101
   0.64465396  0.76794120  0.36418798
   0.14450401  0.59607014  0.36409846
   0.85549428  0.40392921  0.63589801
   0.43186413  0.16150639  0.67324567
   0.56813420  0.83849431  0.32675249
   0.06813044  0.48801154  0.32674094
   0.93186963  0.51198439  0.67325578
   0.45765915  0.14627471  0.57014408
   0.54233825  0.85372666  0.42985545
   0.04220946  0.57591347  0.42978924
   0.95779064  0.42408382  0.57020806
   0.39735875  0.00067272  0.61056203
   0.60264049  0.99932796  0.38943946
   0.10244194  0.39010979  0.38947350
   0.89755916  0.60989021  0.61052664
   0.73403202  0.05481473  0.45576161
   0.26596910  0.94518595  0.54423882
   0.23371116  0.40099725  0.45586522
   0.76628901  0.59900276  0.54413435
   0.60467173  0.02112175  0.49607445
   0.39532847  0.97887960  0.50392680
   0.10439116  0.47498048  0.49608552
   0.89560901  0.52501952  0.50391405
   0.15831215  0.81231854  0.16901033
   0.84168701  0.18767874  0.83098916
   0.65828022  0.35682151  0.16912296
   0.34171902  0.64317851  0.83087437
   0.27316463  0.06373445  0.84032585
   0.72683559  0.93626759  0.15967513
   0.22669409  0.22340797  0.15980378
   0.77330702  0.77659269  0.84019940
   0.12895903  0.78323031  0.46716236
   0.87104021  0.21677036  0.53283968
   0.37114907  0.31576060  0.53283989
   0.62885292  0.68423736  0.46715939
   0.14563054  0.88028130  0.45013645
   0.85436962  0.11971869  0.54986532
   0.35434730  0.42978253  0.54978916
   0.64565569  0.57021815  0.45021130
   0.15051559  0.77086499  0.36410962
   0.84948368  0.22913637  0.63589105
   0.34955524  0.40647236  0.63586526
   0.65044681  0.59352831  0.36413628
   0.03842430  0.32915093  0.68713664
   0.96157590  0.67085042  0.31286515
   0.46143843  0.64213567  0.31294367
   0.53856363  0.35786500  0.68705787
   0.18743855  0.29203590  0.64400318
   0.81256070  0.70796478  0.35599775
   0.31242091  0.64800042  0.35607459
   0.68758210  0.35200093  0.64392672
   0.06964607  0.31573113  0.58533902
   0.93035315  0.68426886  0.41466273
   0.56979499  0.26954438  0.58525715
   0.43020517  0.73045561  0.41474407
   0.25581995  0.04378398  0.23016964
   0.74418397  0.95621670  0.76983084
   0.75597339  0.18602713  0.23027489
   0.24402492  0.81397289  0.76972298
   0.13145783  0.07501415  0.22972126
   0.86854422  0.92498652  0.77027973
   0.63151745  0.15438912  0.22977879
   0.36848089  0.84561225  0.77022020
   0.05777026  0.10245943  0.29885457
   0.94223089  0.89754261  0.70114699
   0.55781924  0.19615577  0.29889168
   0.44218001  0.80384492  0.70110760
   0.11230635  0.10004327  0.36977128
   0.88769667  0.89995877  0.63022976
   0.61239282  0.26955926  0.36977517
   0.38760735  0.73044074  0.63022439
   0.23720355  0.06579305  0.36927120
   0.76279951  0.93421035  0.63072932
   0.73738349  0.30328065  0.36931119
   0.26261486  0.69672140  0.63068865
   0.30979103  0.03740931  0.29832798
   0.69021382  0.96259069  0.70167167
   0.81002046  0.26056499  0.29842900
   0.18997788  0.73943638  0.70157000
   0.22052523  0.09488305  0.50653706
   0.77947496  0.90511764  0.49346224
   0.27936556  0.58839933  0.49350618
   0.72063275  0.41160135  0.50649419
   0.10061320  0.13565229  0.50876407
   0.89938699  0.86434839  0.49123688
   0.60064499  0.37307801  0.50870545
   0.39935518  0.62692199  0.49129467
   0.03492954  0.18852876  0.59024387
   0.96507061  0.81147055  0.40975706
   0.46500555  0.59838735  0.40981818
   0.53499275  0.40161265  0.59018190
   0.06783323  0.15266156  0.65188409
   0.93216692  0.84733776  0.34811684
   0.43212743  0.50085505  0.34819838
   0.56786714  0.49914497  0.65179886
   0.18721312  0.11173621  0.65095845
   0.81278608  0.88826243  0.34904162
   0.31271144  0.46081894  0.34910934
   0.68728686  0.53918107  0.65088963
   0.28048178  0.09118530  0.58286672
   0.71951746  0.90881471  0.41713282
   0.21943265  0.50832863  0.41717423
   0.78056660  0.49167205  0.58282560
   0.38805367  0.16308219  0.61809674
   0.61194558  0.83691849  0.38190309
   0.11187396  0.54481306  0.38187786
   0.88812432  0.45518561  0.61811833
   0.33842590  0.99752186  0.55854716
   0.66157337  0.00247949  0.44145462
   0.16135582  0.43900538  0.44150539
   0.83864529  0.56099462  0.55849419
   0.14198512  0.10856929  0.77356875
   0.85801695  0.89143207  0.22643253
   0.35791627  0.33506957  0.22652291
   0.64208198  0.66492839  0.77347685
   0.01920203  0.14488440  0.77185201
   0.98079810  0.85511423  0.22814863
   0.48074811  0.37314539  0.22826102
   0.51925110  0.62685393  0.77173989
   0.06635588  0.83883434  0.16554120
   0.93364237  0.16116362  0.83445856
   0.56628107  0.32683679  0.16565829
   0.43371916  0.67316593  0.83434243
   0.02641021  0.85736622  0.10100451
   0.97358805  0.14263243  0.89899498
   0.52631301  0.24375240  0.10114125
   0.47368531  0.75624829  0.89885857
   0.09529221  0.10796763  0.90091153
   0.90470702  0.89203237  0.09908857
   0.40457632  0.20712642  0.09919255
   0.59542381  0.79287222  0.90080754
   0.18050028  0.09032281  0.83919872
   0.81950087  0.90967922  0.16080283
   0.31935388  0.25118620  0.16088272
   0.68064808  0.74881107  0.83911793
   0.10687976  0.81102015  0.42381808
   0.89312040  0.18897984  0.57618314
   0.39319005  0.38692477  0.57614971
   0.60681008  0.61307386  0.42385038
   0.08661608  0.28785333  0.62927067
   0.91338314  0.71214666  0.37073108
   0.41323726  0.65864920  0.37080871
   0.58676573  0.34135147  0.62919230
   0.30267464  0.02431687  0.15403183
   0.69732741  0.97568382  0.84596806
   0.80281048  0.12940979  0.15413721
   0.19718967  0.87058955  0.84586096
   0.21307238  0.04130026  0.10965163
   0.78692777  0.95869907  0.89034764
   0.71312239  0.06811835  0.10969496
   0.28687778  0.93188166  0.89030460
   0.10908018  0.07259733  0.15327961
   0.89092185  0.92740267  0.84672054
   0.60907656  0.08043544  0.15329170
   0.39092361  0.91956457  0.84670676
   0.28588454  0.06204425  0.43852496
   0.71411468  0.93795507  0.56147430
   0.21392375  0.62364397  0.56147690
   0.78607365  0.37635739  0.43852319
   0.04776908  0.13489718  0.44159763
   0.95223394  0.86510485  0.55840451
   0.54776270  0.30664054  0.44155259
   0.45223842  0.69336014  0.55844728
   0.01327677  0.83333354  0.29041940
   0.98672241  0.16666442  0.70958093
   0.51326714  0.45719261  0.29053220
   0.48672926  0.54280671  0.70946810
   0.22213312  0.09158441  0.71095048
   0.77786892  0.90841559  0.28905022
   0.27776567  0.38066361  0.28912462
   0.72223260  0.61933503  0.71087488
   0.08383888  0.84962143  0.03114707
   0.91615938  0.15037721  0.96885243
   0.58380209  0.18163210  0.03133709
   0.41619619  0.81836723  0.96866214
   0.99852895  0.12188725  0.01003512
   0.00147122  0.87811276  0.98996444
   0.49856827  0.88808618  0.00984551
   0.50142904  0.11191178  0.99015423
   0.10537274  0.09619166  0.97111823
   0.89462837  0.90380834  0.02888135
   0.39453428  0.12510895  0.02902030
   0.60546491  0.87488969  0.97098032
 
 position of ions in cartesian coordinates  (Angst):
   2.66305000  0.49391000 -0.35053000
   7.78042000 14.29852000 10.34793000
   4.69577000 14.67927000 -5.88435000
   5.74766000  0.11314000 15.88171000
  10.29722000  1.63143000  0.77171000
   0.14626000 13.16100000  9.22566000
   7.97210000  2.46950000 -1.56804000
   2.47134000 12.32293000 11.56542000
  10.27661000  1.91642000  4.09606000
   0.16685000 12.87601000  5.90133000
   4.91603000  2.57648000  3.93419000
   5.52742000 12.21594000  6.06318000
   4.32833000  0.22245000  5.14607000
   6.11519000 14.56997000  4.85129000
   9.60003000  4.23025000  2.86310000
   0.84343000 10.56219000  7.13426000
   3.75609000  3.47835000  9.56576000
   6.68736000 11.31408000  0.43160000
   1.38804000  8.78855000  1.93743000
   9.05540000  6.00387000  8.05989000
   4.59579000  2.44768000 10.75603000
   5.84765000 12.34476000 -0.75869000
   0.60085000  7.19816000  2.12219000
   9.84261000  7.59421000  7.87516000
   4.87234000  2.21289000  9.00165000
   5.57109000 12.57956000  0.99571000
   0.30222000  8.49936000  3.31675000
  10.14124000  6.29303000  6.68060000
   4.27048000  0.08030000 10.87377000
   6.17297000 14.71214000 -0.87637000
   0.99790000  5.76867000  3.99533000
   9.44557000  9.02376000  6.00205000
   7.84979000  0.85990000  7.53683000
   2.59368000 13.93254000  2.46055000
   2.40086000  5.93669000  5.06188000
   8.04260000  8.85574000  4.93549000
   6.47751000  0.36907000  8.57199000
   3.96595000 14.42338000  1.42540000
   0.99829000  7.02597000  5.26722000
   9.44517000  7.76646000  4.73015000
   1.46713000 11.94038000 -3.25403000
   8.97632000  2.85201000 13.25142000
   6.94348000  5.25945000  0.06569000
   3.49997000  9.53298000  9.93164000
   2.93252000  1.03038000 14.58425000
   7.51094000 13.76208000 -4.58687000
   2.36605000  3.29771000  1.08362000
   8.07742000 11.49473000  8.91381000
   1.17205000 11.54641000  2.36503000
   9.27140000  3.24603000  7.63238000
   3.89758000  4.69533000  7.05655000
   6.54590000 10.09707000  2.94083000
   1.32204000 12.96883000  1.30495000
   9.12142000  1.82360000  8.69246000
   3.68598000  6.37034000  6.49194000
   6.75751000  8.42210000  3.50544000
   1.40246000 11.35366000  0.59106000
   9.04099000  3.43879000  9.40632000
   3.64442000  6.03779000  8.22748000
   6.79906000  8.75465000  1.76992000
   0.34121000  4.90672000  9.86354000
  10.10225000  9.88573000  0.13386000
   4.76223000  9.46100000  0.54171000
   5.68125000  5.33144000  9.45569000
   1.94376000  4.35828000  9.31473000
   8.49969000 10.43416000  0.68266000
   3.16856000  9.55085000  1.33082000
   7.27493000  5.24160000  8.66657000
   0.67532000  4.69870000  8.11676000
   9.76813000 10.09373000  1.88065000
   6.03683000  4.02427000  8.28491000
   4.40663000 10.76816000  1.71249000
   2.73123000  0.66978000  3.72506000
   7.71227000 14.12266000  6.27232000
   8.03904000  2.76053000  2.44738000
   2.40440000 12.03190000  7.54996000
   1.39244000  1.12719000  3.52292000
   9.05104000 13.66525000  6.47447000
   6.71718000  2.29536000  2.72793000
   3.72626000 12.49709000  7.26942000
   0.59907000  1.53712000  4.58769000
   9.84440000 13.25534000  5.40970000
   5.91961000  2.91545000  3.68219000
   4.52384000 11.87699000  6.31517000
   1.18544000  1.50990000  5.86675000
   9.25805000 13.28256000  4.13063000
   6.48475000  4.00086000  4.37751000
   3.95871000 10.79157000  5.61986000
   2.53078000  1.00807000  6.07479000
   7.91271000 13.78441000  3.92257000
   7.81170000  4.49650000  4.06340000
   2.63174000 10.29596000  5.93396000
   3.31259000  0.58416000  4.98496000
   7.13092000 14.20827000  5.01241000
   8.59813000  3.86228000  3.08488000
   1.84531000 10.93017000  6.91247000
   2.34897000  1.45008000  8.33619000
   8.09449000 13.34236000  1.66117000
   2.83693000  8.69125000  4.28341000
   7.60651000  6.10119000  5.71397000
   1.05514000  2.04780000  8.10735000
   9.38832000 12.74464000  1.89004000
   6.33449000  5.53531000  6.09471000
   4.10897000  9.25712000  3.90267000
   0.34054000  2.83235000  9.19653000
  10.10292000 11.96007000  0.80087000
   4.81627000  8.82978000  2.62635000
   5.62717000  5.96265000  7.37103000
   0.70480000  2.31307000 10.57336000
   9.73866000 12.47935000 -0.57596000
   4.49034000  7.39146000  2.27585000
   5.95306000  7.40097000  7.72148000
   1.99303000  1.71320000 10.82710000
   8.45042000 13.07921000 -0.82971000
   3.22482000  6.80324000  2.64453000
   7.21862000  7.98919000  7.35283000
   2.99386000  1.40469000  9.72085000
   7.44959000 13.38774000  0.27652000
   2.21619000  7.50736000  3.54296000
   8.22726000  7.28508000  6.45441000
   4.12491000  2.46439000  9.76421000
   6.31854000 12.32805000  0.23316000
   1.05436000  8.03812000  2.66484000
   9.38908000  6.75429000  7.33248000
   3.35407000 14.70263000  2.28955000
   7.08938000  0.08982000  7.70785000
   1.61578000  6.49237000  4.53708000
   8.82769000  8.30006000  5.46029000
   1.51461000  1.68003000 13.08251000
   8.92887000 13.11242000 -3.08512000
   3.73977000  4.94460000  1.38105000
   6.70367000  9.84780000  8.61634000
   0.19121000  2.21193000 12.81777000
  10.25225000 12.58048000 -2.82037000
   5.04247000  5.50437000  1.07402000
   5.40098000  9.28805000  8.92338000
   0.47611000 12.32849000 -3.48649000
   9.96733000  2.46391000 13.48388000
   5.96812000  4.81843000  0.26787000
   4.47534000  9.97404000  9.72950000
   0.04139000 12.59301000 -4.77969000
  10.40205000  2.19940000 14.77707000
   5.56215000  3.59176000 -0.24344000
   4.88129000 11.20068000 10.24081000
   1.01996000  1.68502000 15.40420000
   9.42349000 13.10741000 -5.40682000
   4.27074000  3.05325000  0.04823000
   6.17272000 11.73916000  9.94916000
   1.93399000  1.41981000 14.39379000
   8.50948000 13.37265000 -4.39640000
   3.34902000  3.70609000  0.85508000
   7.09446000 11.08630000  9.14233000
   0.92649000 11.94926000  1.37672000
   9.51697000  2.84317000  8.62068000
   4.11450000  5.74460000  7.28320000
   6.32896000  9.04781000  2.71419000
   0.86629000  4.29459000  9.11825000
   9.57716000 10.49784000  0.87916000
   4.24412000  9.70943000  1.47760000
   6.19937000  5.08301000  8.51979000
   3.23514000  0.37597000  2.48239000
   7.20834000 14.41647000  7.51498000
   8.55336000  1.92155000  1.49044000
   1.89010000 12.87087000  8.50691000
   2.27057000  0.61967000  1.58354000
   8.17289000 14.17275000  8.41383000
   7.61020000  1.01658000  1.19251000
   2.83326000 13.77585000  8.80486000
   1.15114000  1.08309000  2.16932000
   9.29234000 13.70934000  7.82806000
   6.49561000  1.20147000  1.92372000
   3.94785000 13.59096000  8.07363000
   3.05486000  0.96107000  7.33624000
   7.38859000 13.83135000  2.66113000
   2.12947000  9.21556000  5.26414000
   8.31396000  5.57689000  4.73323000
   0.48790000  2.02891000  6.91978000
   9.95559000 12.76355000  3.07762000
   5.78558000  4.55255000  5.41256000
   4.65789000 10.23989000  4.58481000
  -0.08552000 12.26127000 -1.16926000
  10.52897000  2.53113000 11.16666000
   5.36843000  6.74487000  1.54013000
   5.07499000  8.04755000  8.45726000
   2.37431000  1.42437000 12.05255000
   8.06917000 13.36806000 -2.05516000
   2.87188000  5.62009000  2.19068000
   7.57156000  9.17232000  7.80670000
   0.65525000 12.47199000 -6.00302000
   9.78819000  2.32042000 16.00040000
   6.19217000  2.67280000 -1.04763000
   4.25127000 12.11962000 11.04500000
  10.64334000  1.79648000 -1.12673000
  -0.19988000 12.99595000 11.12410000
   5.07843000 13.03687000 -6.83744000
   5.36500000  1.75553000 16.83483000
   1.13359000  1.52007000 16.75892000
   9.30988000 13.27236000 -6.76155000
   4.18428000  1.84181000 -0.58452000
   6.25917000 12.95060000 10.58192000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   76601
 k-point  2 :   0.5000-0.0000 0.0000  plane waves:   76576

 maximum and minimum number of plane-waves per node :      7680     7649

 maximum number of plane-waves:     76601
 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   122829. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33379. kBytes
   fftplans  :       8686. kBytes
   grid      :      15878. kBytes
   one-center:        311. kBytes
   wavefun   :      34575. 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     704.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          628 (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    0.0108: real time    0.0108


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


    POTLOK:  cpu time    0.1618: real time    0.1626
    SETDIJ:  cpu time    0.0151: real time    0.0175
    TRIAL :  cpu time   12.1859: real time   12.2100
    CORREC:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time   12.3750: real time   12.4024

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.6247953E+04  (-0.3259034E+05)
 number of electron     704.0000000 magnetization 
 augmentation part      704.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -52559.86333372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2468.37649837
  PAW double counting   =     27709.48038085   -28654.53009185
  entropy T*S    EENTRO =        -0.00465759
  eigenvalues    EBANDS =       132.03416704
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =      6247.95334573 eV

  energy without entropy =     6247.95800332  energy(sigma->0) =     6247.95567453


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




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


    TRIAL :  cpu time   13.7916: real time   13.7956
    CORREC:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time   13.7929: real time   13.7970

 eigenvalue-minimisations  :  2170
 total energy-change (2. order) :-0.6539242E+04  (-0.5791327E+04)
 number of electron     704.0000000 magnetization 
 augmentation part      704.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -52559.86333372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2468.37649837
  PAW double counting   =     27709.48038085   -28654.53009185
  entropy T*S    EENTRO =        -0.00169355
  eigenvalues    EBANDS =     -6407.21115720
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =      -291.28901447 eV

  energy without entropy =     -291.28732092  energy(sigma->0) =     -291.28816769


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




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


    TRIAL :  cpu time   14.4095: real time   14.4138
    CORREC:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time   14.4106: real time   14.4149

 eigenvalue-minimisations  :  2300
 total energy-change (2. order) :-0.1134524E+04  (-0.1095415E+04)
 number of electron     704.0000000 magnetization 
 augmentation part      704.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -52559.86333372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2468.37649837
  PAW double counting   =     27709.48038085   -28654.53009185
  entropy T*S    EENTRO =        -0.00433114
  eigenvalues    EBANDS =     -7541.73296151
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1425.81345636 eV

  energy without entropy =    -1425.80912522  energy(sigma->0) =    -1425.81129079


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




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


    TRIAL :  cpu time   17.6236: real time   17.6282
    CORREC:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time   17.6247: real time   17.6293

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1009684E+03  (-0.9752942E+02)
 number of electron     704.0000000 magnetization 
 augmentation part      704.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -52559.86333372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2468.37649837
  PAW double counting   =     27709.48038085   -28654.53009185
  entropy T*S    EENTRO =        -0.00490321
  eigenvalues    EBANDS =     -7642.70077021
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1526.78183713 eV

  energy without entropy =    -1526.77693392  energy(sigma->0) =    -1526.77938553


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




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


    TRIAL :  cpu time   18.2665: real time   18.2721
    CORREC:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.2586: real time    0.2588
    --------------------------------------------
      LOOP:  cpu time   18.5271: real time   18.5348

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) :-0.3267039E+01  (-0.3224069E+01)
 number of electron     704.0000009 magnetization 
 augmentation part       56.6945895 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -52559.86333372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2468.37649837
  PAW double counting   =     27709.48038085   -28654.53009185
  entropy T*S    EENTRO =        -0.00669289
  eigenvalues    EBANDS =     -7645.96601955
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1530.04887615 eV

  energy without entropy =    -1530.04218326  energy(sigma->0) =    -1530.04552970


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




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


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0130: real time    0.0130
    TRIAL :  cpu time    6.3806: real time    6.3853
    CORREC:  cpu time    1.6442: real time    1.6458
    CHARGE:  cpu time    0.2491: real time    0.2491
    --------------------------------------------
      LOOP:  cpu time    8.4433: real time    8.4495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2076080E+04  (-0.1677646E+05)
 number of electron     704.0000011 magnetization 
 augmentation part       86.6345860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -50576.61994920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2565.40662619
  PAW double counting   =     63739.39469230   -64172.80863908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8161.79502554
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =       546.03139440 eV

  energy without entropy =      546.03139440  energy(sigma->0) =      546.03139440


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




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


    POTLOK:  cpu time    0.1563: real time    0.1565
    SETDIJ:  cpu time    0.0144: real time    0.0144
    TRIAL :  cpu time    6.3465: real time    6.3491
    CORREC:  cpu time    1.6447: real time    1.6452
    CHARGE:  cpu time    0.2523: real time    0.2523
    --------------------------------------------
      LOOP:  cpu time    8.4148: real time    8.4182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1435101E+04  (-0.2378630E+03)
 number of electron     704.0000011 magnetization 
 augmentation part       81.6709622 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -57649.98137318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2642.89963668
  PAW double counting   =     68432.73615791   -70043.54686406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1423.63777786
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =      -889.06983788 eV

  energy without entropy =     -889.06983788  energy(sigma->0) =     -889.06983788


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




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


    POTLOK:  cpu time    0.1560: real time    0.1564
    SETDIJ:  cpu time    0.0141: real time    0.0141
    TRIAL :  cpu time    6.3335: real time    6.3353
    CORREC:  cpu time    1.6453: real time    1.6458
    CHARGE:  cpu time    0.2497: real time    0.2498
    --------------------------------------------
      LOOP:  cpu time    8.3997: real time    8.4020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3119666E+03  (-0.3803511E+02)
 number of electron     704.0000011 magnetization 
 augmentation part       80.9539331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -56069.83552474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2611.56416402
  PAW double counting   =     68093.19665494   -69407.94203710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3580.48012022
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1201.03648049 eV

  energy without entropy =    -1201.03648049  energy(sigma->0) =    -1201.03648049


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




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


    POTLOK:  cpu time    0.1560: real time    0.1560
    SETDIJ:  cpu time    0.0138: real time    0.0138
    TRIAL :  cpu time    6.3327: real time    6.3344
    CORREC:  cpu time    1.6321: real time    1.6326
    CHARGE:  cpu time    0.2518: real time    0.2518
    --------------------------------------------
      LOOP:  cpu time    8.3870: real time    8.3893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3757804E+02  (-0.7388349E+02)
 number of electron     704.0000010 magnetization 
 augmentation part       75.5815846 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -55801.90429479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2606.62530214
  PAW double counting   =     68112.69226728   -69386.04301504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3922.44516549
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1238.61452326 eV

  energy without entropy =    -1238.61452326  energy(sigma->0) =    -1238.61452326


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




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


    POTLOK:  cpu time    0.1561: real time    0.1567
    SETDIJ:  cpu time    0.0143: real time    0.0143
    TRIAL :  cpu time    6.3452: real time    6.3472
    CORREC:  cpu time    1.6342: real time    1.6347
    CHARGE:  cpu time    0.2525: real time    0.2525
    --------------------------------------------
      LOOP:  cpu time    8.4033: real time    8.4061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9071157E+02  (-0.2580041E+02)
 number of electron     704.0000009 magnetization 
 augmentation part       73.2547023 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54753.77268499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2576.24327148
  PAW double counting   =     67677.15782014   -68700.26681608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5281.14806557
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1329.32609240 eV

  energy without entropy =    -1329.32609240  energy(sigma->0) =    -1329.32609240


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




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


    POTLOK:  cpu time    0.1536: real time    0.1536
    SETDIJ:  cpu time    0.0139: real time    0.0139
    TRIAL :  cpu time    6.3410: real time    6.3430
    CORREC:  cpu time    1.6383: real time    1.6388
    CHARGE:  cpu time    0.2521: real time    0.2521
    --------------------------------------------
      LOOP:  cpu time    8.3995: real time    8.4020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2637306E+02  (-0.1234687E+02)
 number of electron     704.0000009 magnetization 
 augmentation part       74.2068242 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54171.40020244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2560.82590964
  PAW double counting   =     67757.19479239   -68684.32795811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5970.45207584
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1355.69915173 eV

  energy without entropy =    -1355.69915173  energy(sigma->0) =    -1355.69915173


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




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


    POTLOK:  cpu time    0.1529: real time    0.1534
    SETDIJ:  cpu time    0.0141: real time    0.0141
    TRIAL :  cpu time    6.3363: real time    6.3386
    CORREC:  cpu time    1.6232: real time    1.6236
    CHARGE:  cpu time    0.2521: real time    0.2522
    --------------------------------------------
      LOOP:  cpu time    8.3797: real time    8.3825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1197428E+02  (-0.4510738E+01)
 number of electron     704.0000010 magnetization 
 augmentation part       75.4290627 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54156.68002420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2561.95384861
  PAW double counting   =     68114.03856177   -69082.67418617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5956.77201128
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1367.67342864 eV

  energy without entropy =    -1367.67342864  energy(sigma->0) =    -1367.67342864


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




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


    POTLOK:  cpu time    0.1527: real time    0.1529
    SETDIJ:  cpu time    0.0141: real time    0.0142
    TRIAL :  cpu time    6.3358: real time    6.3377
    CORREC:  cpu time    1.6309: real time    1.6314
    CHARGE:  cpu time    0.2510: real time    0.2520
    --------------------------------------------
      LOOP:  cpu time    8.3871: real time    8.3887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4302363E+01  (-0.4835959E+01)
 number of electron     704.0000009 magnetization 
 augmentation part       75.0832937 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54351.37297983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2567.03647736
  PAW double counting   =     68335.94801303   -69354.80914147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5721.23854317
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1371.97579146 eV

  energy without entropy =    -1371.97579146  energy(sigma->0) =    -1371.97579146


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




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


    POTLOK:  cpu time    0.1531: real time    0.1535
    SETDIJ:  cpu time    0.0141: real time    0.0141
    TRIAL :  cpu time    6.3384: real time    6.3404
    CORREC:  cpu time    1.6369: real time    1.6374
    CHARGE:  cpu time    0.2527: real time    0.2527
    --------------------------------------------
      LOOP:  cpu time    8.3952: real time    8.3986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4832403E+01  (-0.1239598E+01)
 number of electron     704.0000009 magnetization 
 augmentation part       74.4395505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54343.94329878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2564.77901697
  PAW double counting   =     68380.16448546   -69383.15880162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5747.10997899
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1376.80819432 eV

  energy without entropy =    -1376.80819432  energy(sigma->0) =    -1376.80819432


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




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


    POTLOK:  cpu time    0.1538: real time    0.1538
    SETDIJ:  cpu time    0.0141: real time    0.0141
    TRIAL :  cpu time    6.3319: real time    6.3341
    CORREC:  cpu time    1.6374: real time    1.6380
    CHARGE:  cpu time    0.2541: real time    0.2543
    --------------------------------------------
      LOOP:  cpu time    8.3919: real time    8.3948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1244891E+01  (-0.1014078E+01)
 number of electron     704.0000009 magnetization 
 augmentation part       74.4751815 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54257.16513243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2561.67282868
  PAW double counting   =     68331.70733476   -69307.93333527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5858.79516380
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1378.05308543 eV

  energy without entropy =    -1378.05308543  energy(sigma->0) =    -1378.05308543


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




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


    POTLOK:  cpu time    0.1534: real time    0.1534
    SETDIJ:  cpu time    0.0139: real time    0.0139
    TRIAL :  cpu time    6.3402: real time    6.3422
    CORREC:  cpu time    1.6227: real time    1.6234
    CHARGE:  cpu time    0.2519: real time    0.2520
    --------------------------------------------
      LOOP:  cpu time    8.3828: real time    8.3855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1013996E+01  (-0.3885022E+00)
 number of electron     704.0000009 magnetization 
 augmentation part       74.7289666 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54253.43032987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.27979164
  PAW double counting   =     68324.10419285   -69301.71255111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5862.76856785
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1379.06708171 eV

  energy without entropy =    -1379.06708171  energy(sigma->0) =    -1379.06708171


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




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


    POTLOK:  cpu time    0.1534: real time    0.1534
    SETDIJ:  cpu time    0.0143: real time    0.0143
    TRIAL :  cpu time    6.3343: real time    6.3361
    CORREC:  cpu time    1.6301: real time    1.6315
    CHARGE:  cpu time    0.2524: real time    0.2524
    --------------------------------------------
      LOOP:  cpu time    8.3851: real time    8.3883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3860362E+00  (-0.3048584E+00)
 number of electron     704.0000009 magnetization 
 augmentation part       74.7052863 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54283.33048831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2563.71737479
  PAW double counting   =     68313.17581092   -69300.93566443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5824.54053350
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1379.45311790 eV

  energy without entropy =    -1379.45311790  energy(sigma->0) =    -1379.45311790


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




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


    POTLOK:  cpu time    0.1544: real time    0.1544
    SETDIJ:  cpu time    0.0141: real time    0.0141
    TRIAL :  cpu time    6.3494: real time    6.3515
    CORREC:  cpu time    1.6280: real time    1.6286
    CHARGE:  cpu time    0.2526: real time    0.2528
    --------------------------------------------
      LOOP:  cpu time    8.3991: real time    8.4021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3056033E+00  (-0.1340483E+00)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6267387 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54290.97454843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2563.61614118
  PAW double counting   =     68221.65737212   -69207.79418418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5818.72388454
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1379.75872122 eV

  energy without entropy =    -1379.75872122  energy(sigma->0) =    -1379.75872122


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




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


    POTLOK:  cpu time    0.1528: real time    0.1528
    SETDIJ:  cpu time    0.0141: real time    0.0141
    TRIAL :  cpu time    6.3355: real time    6.3374
    CORREC:  cpu time    1.6308: real time    1.6312
    CHARGE:  cpu time    0.2521: real time    0.2521
    --------------------------------------------
      LOOP:  cpu time    8.3857: real time    8.3882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1338325E+00  (-0.5904508E-01)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6426779 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54287.14157424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2563.13547170
  PAW double counting   =     68157.88154997   -69140.49764770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5825.73073613
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1379.89255376 eV

  energy without entropy =    -1379.89255376  energy(sigma->0) =    -1379.89255376


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




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


    POTLOK:  cpu time    0.1525: real time    0.1529
    SETDIJ:  cpu time    0.0140: real time    0.0140
    TRIAL :  cpu time    6.3530: real time    6.3549
    CORREC:  cpu time    1.6323: real time    1.6328
    CHARGE:  cpu time    0.2524: real time    0.2524
    --------------------------------------------
      LOOP:  cpu time    8.4052: real time    8.4076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5906614E-01  (-0.4542929E-01)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6557219 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54281.06199021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2563.04984531
  PAW double counting   =     68107.72471685   -69091.16855335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5830.95602115
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1379.95161990 eV

  energy without entropy =    -1379.95161990  energy(sigma->0) =    -1379.95161990


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




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


    POTLOK:  cpu time    0.1521: real time    0.1521
    SETDIJ:  cpu time    0.0155: real time    0.0155
    TRIAL :  cpu time    6.3395: real time    6.3415
    CORREC:  cpu time    1.6356: real time    1.6361
    CHARGE:  cpu time    0.2501: real time    0.2504
    --------------------------------------------
      LOOP:  cpu time    8.3933: real time    8.3960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4549326E-01  (-0.1585152E-01)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6405244 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54269.55573079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.97046901
  PAW double counting   =     68060.37108085   -69044.70107542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5841.54223945
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1379.99711316 eV

  energy without entropy =    -1379.99711316  energy(sigma->0) =    -1379.99711316


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




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


    POTLOK:  cpu time    0.1519: real time    0.1519
    SETDIJ:  cpu time    0.0155: real time    0.0155
    TRIAL :  cpu time    6.3392: real time    6.3411
    CORREC:  cpu time    1.6441: real time    1.6446
    CHARGE:  cpu time    0.2520: real time    0.2521
    --------------------------------------------
      LOOP:  cpu time    8.4033: real time    8.4057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1584809E-01  (-0.1611406E-01)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6366044 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54265.65752311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.87415183
  PAW double counting   =     68041.78257530   -69025.78697347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5845.68557443
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.01296125 eV

  energy without entropy =    -1380.01296125  energy(sigma->0) =    -1380.01296125


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




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


    POTLOK:  cpu time    0.1514: real time    0.1518
    SETDIJ:  cpu time    0.0155: real time    0.0155
    TRIAL :  cpu time    6.3336: real time    6.3355
    CORREC:  cpu time    1.6318: real time    1.6323
    CHARGE:  cpu time    0.2528: real time    0.2528
    --------------------------------------------
      LOOP:  cpu time    8.3860: real time    8.3885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1611415E-01  (-0.5780939E-02)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6388386 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54269.52902891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.85747752
  PAW double counting   =     68026.22847677   -69010.38302943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5841.66335398
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.02907540 eV

  energy without entropy =    -1380.02907540  energy(sigma->0) =    -1380.02907540


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




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


    POTLOK:  cpu time    0.1517: real time    0.1517
    SETDIJ:  cpu time    0.0154: real time    0.0154
    TRIAL :  cpu time    6.3244: real time    6.3262
    CORREC:  cpu time    1.6308: real time    1.6312
    CHARGE:  cpu time    0.2521: real time    0.2523
    --------------------------------------------
      LOOP:  cpu time    8.3749: real time    8.3774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5781322E-02  (-0.7617203E-02)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6325289 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54274.14159701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.89742175
  PAW double counting   =     68022.53162409   -69006.77563032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5837.00705787
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.03485672 eV

  energy without entropy =    -1380.03485672  energy(sigma->0) =    -1380.03485672


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




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


    POTLOK:  cpu time    0.1509: real time    0.1509
    SETDIJ:  cpu time    0.0154: real time    0.0154
    TRIAL :  cpu time    6.3459: real time    6.3477
    CORREC:  cpu time    1.6371: real time    1.6376
    CHARGE:  cpu time    0.2538: real time    0.2538
    --------------------------------------------
      LOOP:  cpu time    8.4036: real time    8.4059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7617794E-02  (-0.2619894E-02)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6347004 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54278.68676722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.93954160
  PAW double counting   =     68017.78049989   -69001.62134080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5832.91479062
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.04247452 eV

  energy without entropy =    -1380.04247452  energy(sigma->0) =    -1380.04247452


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




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


    POTLOK:  cpu time    0.1515: real time    0.1520
    SETDIJ:  cpu time    0.0162: real time    0.0162
    TRIAL :  cpu time    6.3369: real time    6.3386
    CORREC:  cpu time    1.6458: real time    1.6463
    CHARGE:  cpu time    0.2512: real time    0.2512
    --------------------------------------------
      LOOP:  cpu time    8.4025: real time    8.4048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2619513E-02  (-0.3187215E-02)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6428510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54278.81426836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.97467981
  PAW double counting   =     68016.55031577   -69000.41610753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5832.80009635
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.04509403 eV

  energy without entropy =    -1380.04509403  energy(sigma->0) =    -1380.04509403


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




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


    POTLOK:  cpu time    0.1529: real time    0.1529
    SETDIJ:  cpu time    0.0155: real time    0.0154
    TRIAL :  cpu time    6.3316: real time    6.3333
    CORREC:  cpu time    1.6268: real time    1.6273
    CHARGE:  cpu time    0.2521: real time    0.2523
    --------------------------------------------
      LOOP:  cpu time    8.3793: real time    8.3818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3191171E-02  (-0.1111919E-02)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6404882 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54276.01344202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2563.03081985
  PAW double counting   =     68015.76113657   -68999.89686308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5835.39031916
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.04828520 eV

  energy without entropy =    -1380.04828520  energy(sigma->0) =    -1380.04828520


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




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


    POTLOK:  cpu time    0.1519: real time    0.1519
    SETDIJ:  cpu time    0.0154: real time    0.0154
    TRIAL :  cpu time    6.3406: real time    6.3424
    CORREC:  cpu time    1.6340: real time    1.6345
    CHARGE:  cpu time    0.2529: real time    0.2529
    --------------------------------------------
      LOOP:  cpu time    8.3955: real time    8.3978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1111106E-02  (-0.1136743E-02)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6377498 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54274.76174463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2563.02032640
  PAW double counting   =     68015.62534519   -68999.65008016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5836.74362574
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.04939631 eV

  energy without entropy =    -1380.04939631  energy(sigma->0) =    -1380.04939631


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




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


    POTLOK:  cpu time    0.1518: real time    0.1518
    SETDIJ:  cpu time    0.0158: real time    0.0158
    TRIAL :  cpu time    6.3417: real time    6.3438
    CORREC:  cpu time    1.6387: real time    1.6393
    CHARGE:  cpu time    0.2518: real time    0.2518
    --------------------------------------------
      LOOP:  cpu time    8.4004: real time    8.4031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137591E-02  (-0.3428399E-03)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6406637 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54275.95667997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2563.00117097
  PAW double counting   =     68017.43971694   -69001.34527758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5835.64984689
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.05053390 eV

  energy without entropy =    -1380.05053390  energy(sigma->0) =    -1380.05053390


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




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


    POTLOK:  cpu time    0.1522: real time    0.1522
    SETDIJ:  cpu time    0.0153: real time    0.0153
    TRIAL :  cpu time    6.3312: real time    6.3333
    CORREC:  cpu time    1.6330: real time    1.6333
    CHARGE:  cpu time    0.2535: real time    0.2537
    --------------------------------------------
      LOOP:  cpu time    8.3857: real time    8.3883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3429244E-03  (-0.3765333E-03)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6414294 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54276.96426434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2563.01220352
  PAW double counting   =     68019.21079481   -69003.23891767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5834.53107578
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.05087682 eV

  energy without entropy =    -1380.05087682  energy(sigma->0) =    -1380.05087682


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




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


    POTLOK:  cpu time    0.1521: real time    0.1525
    SETDIJ:  cpu time    0.0156: real time    0.0156
    TRIAL :  cpu time    6.3240: real time    6.3259
    CORREC:  cpu time    1.6379: real time    1.6384
    CHARGE:  cpu time    0.2512: real time    0.2512
    --------------------------------------------
      LOOP:  cpu time    8.3818: real time    8.3842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3757593E-03  (-0.9859841E-04)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6387270 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54276.75068389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2563.01022501
  PAW double counting   =     68022.69245479   -69006.77281639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5834.69081473
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.05125258 eV

  energy without entropy =    -1380.05125258  energy(sigma->0) =    -1380.05125258


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




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


    POTLOK:  cpu time    0.1509: real time    0.1513
    SETDIJ:  cpu time    0.0153: real time    0.0153
    TRIAL :  cpu time    6.3277: real time    6.3297
    CORREC:  cpu time    1.6338: real time    1.6343
    CHARGE:  cpu time    0.2526: real time    0.2526
    --------------------------------------------
      LOOP:  cpu time    8.3813: real time    8.3838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9867254E-04  (-0.1191920E-03)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6372743 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54276.11262440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.99544456
  PAW double counting   =     68023.64663723   -69007.62199437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5835.41919690
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.05135125 eV

  energy without entropy =    -1380.05135125  energy(sigma->0) =    -1380.05135125


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




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


    POTLOK:  cpu time    0.1525: real time    0.1526
    SETDIJ:  cpu time    0.0160: real time    0.0160
    TRIAL :  cpu time    6.3329: real time    6.3348
    CORREC:  cpu time    1.6344: real time    1.6347
    CHARGE:  cpu time    0.2510: real time    0.2513
    --------------------------------------------
      LOOP:  cpu time    8.3874: real time    8.3899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1186339E-03  (-0.3491502E-04)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6393099 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54275.75599863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.98654779
  PAW double counting   =     68025.57535031   -69009.49022774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5835.82752424
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.05146989 eV

  energy without entropy =    -1380.05146989  energy(sigma->0) =    -1380.05146989


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




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


    POTLOK:  cpu time    0.1525: real time    0.1525
    SETDIJ:  cpu time    0.0157: real time    0.0157
    TRIAL :  cpu time    6.3334: real time    6.3351
    CORREC:  cpu time    1.6256: real time    1.6261
    CHARGE:  cpu time    0.2509: real time    0.2509
    --------------------------------------------
      LOOP:  cpu time    8.3786: real time    8.3808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3505960E-04  (-0.3686068E-04)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6407005 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54276.08620009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.99619317
  PAW double counting   =     68026.43147083   -69010.42686491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5835.42648658
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.05150495 eV

  energy without entropy =    -1380.05150495  energy(sigma->0) =    -1380.05150495


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




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


    POTLOK:  cpu time    0.1528: real time    0.1528
    SETDIJ:  cpu time    0.0155: real time    0.0155
    TRIAL :  cpu time    6.3367: real time    6.3387
    CORREC:  cpu time    1.6340: real time    1.6346
    CHARGE:  cpu time    0.2518: real time    0.2518
    --------------------------------------------
      LOOP:  cpu time    8.3913: real time    8.3939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3673416E-04  (-0.1460422E-04)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6392599 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54276.30357136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2563.00292554
  PAW double counting   =     68027.28391262   -69011.33055662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5835.16463448
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.05154168 eV

  energy without entropy =    -1380.05154168  energy(sigma->0) =    -1380.05154168


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




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


    POTLOK:  cpu time    0.1517: real time    0.1517
    SETDIJ:  cpu time    0.0156: real time    0.0156
    TRIAL :  cpu time    6.3404: real time    6.3423
    CORREC:  cpu time    1.6338: real time    1.6341
    CHARGE:  cpu time    0.2516: real time    0.2519
    --------------------------------------------
      LOOP:  cpu time    8.3938: real time    8.3962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1455555E-04  (-0.1076832E-04)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6386065 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54276.05158601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.99538253
  PAW double counting   =     68027.44884317   -69011.43463163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5835.46994693
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.05155624 eV

  energy without entropy =    -1380.05155624  energy(sigma->0) =    -1380.05155624


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




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


    POTLOK:  cpu time    0.1522: real time    0.1522
    SETDIJ:  cpu time    0.0157: real time    0.0157
    TRIAL :  cpu time    6.3379: real time    6.3397
    CORREC:  cpu time    1.6344: real time    1.6348
    CHARGE:  cpu time    0.2528: real time    0.2528
    --------------------------------------------
      LOOP:  cpu time    8.3934: real time    8.3958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1084502E-04  (-0.7292099E-05)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6395574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54275.87799579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.99098627
  PAW double counting   =     68027.63483189   -69011.59272055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5835.66705154
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.05156708 eV

  energy without entropy =    -1380.05156708  energy(sigma->0) =    -1380.05156708


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




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


    POTLOK:  cpu time    0.1526: real time    0.1526
    SETDIJ:  cpu time    0.0155: real time    0.0155
    TRIAL :  cpu time    6.3373: real time    6.3390
    CORREC:  cpu time    1.6322: real time    1.6327
    CHARGE:  cpu time    0.2509: real time    0.2509
    --------------------------------------------
      LOOP:  cpu time    8.3891: real time    8.3914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7257819E-05  (-0.3013675E-05)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6397066 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54275.96459859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.99473828
  PAW double counting   =     68027.88601457   -69011.88180080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5835.54631044
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.05157434 eV

  energy without entropy =    -1380.05157434  energy(sigma->0) =    -1380.05157434


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




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


    POTLOK:  cpu time    0.1525: real time    0.1525
    SETDIJ:  cpu time    0.0154: real time    0.0154
    TRIAL :  cpu time    6.3315: real time    6.3336
    CORREC:  cpu time    1.6247: real time    1.6249
    CHARGE:  cpu time    0.2519: real time    0.2521
    --------------------------------------------
      LOOP:  cpu time    8.3766: real time    8.3792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3016212E-05  (-0.2885835E-05)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6393893 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54276.01527421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.99503854
  PAW double counting   =     68027.96403342   -69011.96502089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5835.49073684
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.05157736 eV

  energy without entropy =    -1380.05157736  energy(sigma->0) =    -1380.05157736


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




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


    POTLOK:  cpu time    0.1528: real time    0.1532
    SETDIJ:  cpu time    0.0154: real time    0.0154
    TRIAL :  cpu time    6.3455: real time    6.3472
    CORREC:  cpu time    1.6312: real time    1.6317
    CHARGE:  cpu time    0.2525: real time    0.2525
    --------------------------------------------
      LOOP:  cpu time    8.3985: real time    8.4008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2877321E-05  (-0.1199368E-05)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6396450 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54276.03962337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.99306778
  PAW double counting   =     68027.99691235   -69011.98356049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5835.47875914
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.05158023 eV

  energy without entropy =    -1380.05158023  energy(sigma->0) =    -1380.05158023


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




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


    POTLOK:  cpu time    0.1524: real time    0.1524
    SETDIJ:  cpu time    0.0158: real time    0.0158
    TRIAL :  cpu time    6.3442: real time    6.3461
    CORREC:  cpu time    1.6382: real time    1.6387
    CHARGE:  cpu time    0.2511: real time    0.2511
    --------------------------------------------
      LOOP:  cpu time    8.4022: real time    8.4046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1201064E-05  (-0.7672231E-06)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6395401 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54276.03971550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.99463889
  PAW double counting   =     68028.01489145   -69012.01157038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5835.47020852
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.05158143 eV

  energy without entropy =    -1380.05158143  energy(sigma->0) =    -1380.05158143


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




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


    POTLOK:  cpu time    0.1525: real time    0.1525
    SETDIJ:  cpu time    0.0155: real time    0.0155
    TRIAL :  cpu time    6.3385: real time    6.3406
    CORREC:  cpu time    1.6371: real time    1.6374
    CHARGE:  cpu time    0.2528: real time    0.2531
    --------------------------------------------
      LOOP:  cpu time    8.3970: real time    8.3996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7593917E-06  (-0.3901636E-06)
 number of electron     704.0000009 magnetization 
 augmentation part       74.6395500 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       831.18188670
  Ewald energy   TEWEN  =     20863.75050116
  -Hartree energ DENC   =    -54275.99477691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2562.99449066
  PAW double counting   =     68027.99704788   -69011.98867905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5835.52004741
  atomic energy  EATOM  =     35457.52799478
  ---------------------------------------------------
  free energy    TOTEN  =     -1380.05158219 eV

  energy without entropy =    -1380.05158219  energy(sigma->0) =    -1380.05158219


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


  average scaling for gradient   0.6004


 average (electrostatic) potential at core
  the test charge radii are     0.9430  0.5201  0.6991  0.7089
  (the norm of the test charge is              1.0000)
       1 -70.5203       2 -70.5204       3 -70.4299       4 -70.4297       5 -70.4299
       6 -70.4301       7 -70.7202       8 -70.7202       9 -38.3636      10 -38.3635
      11 -38.3632      12 -38.3632      13 -38.4638      14 -38.4638      15 -38.4641
      16 -38.4642      17 -37.8483      18 -37.8482      19 -37.8467      20 -37.8468
      21 -37.7073      22 -37.7070      23 -37.7067      24 -37.7067      25 -37.7149
      26 -37.7148      27 -37.7142      28 -37.7141      29 -37.3638      30 -37.3639
      31 -37.3644      32 -37.3643      33 -37.4685      34 -37.4686      35 -37.4686
      36 -37.4686      37 -37.3559      38 -37.3558      39 -37.3573      40 -37.3574
      41 -38.5148      42 -38.5149      43 -38.5150      44 -38.5148      45 -38.4535
      46 -38.4534      47 -38.4527      48 -38.4526      49 -37.4025      50 -37.4025
      51 -37.4028      52 -37.4028      53 -37.5109      54 -37.5109      55 -37.5103
      56 -37.5104      57 -37.4133      58 -37.4133      59 -37.4140      60 -37.4140
      61 -37.8509      62 -37.8509      63 -37.8509      64 -37.8508      65 -37.9403
      66 -37.9403      67 -37.9411      68 -37.9412      69 -37.8258      70 -37.8258
      71 -37.8276      72 -37.8276      73 -55.9935      74 -55.9935      75 -55.9930
      76 -55.9930      77 -55.9845      78 -55.9845      79 -55.9847      80 -55.9847
      81 -55.1134      82 -55.1133      83 -55.1137      84 -55.1137      85 -55.8954
      86 -55.8954      87 -55.8954      88 -55.8954      89 -55.9115      90 -55.9114
      91 -55.9114      92 -55.9114      93 -55.1652      94 -55.1651      95 -55.1649
      96 -55.1648      97 -56.0179      98 -56.0179      99 -56.0184     100 -56.0184
     101 -56.0124     102 -56.0124     103 -56.0120     104 -56.0121     105 -55.2711
     106 -55.2711     107 -55.2713     108 -55.2713     109 -56.0522     110 -56.0522
     111 -56.0525     112 -56.0526     113 -56.0382     114 -56.0382     115 -56.0385
     116 -56.0385     117 -55.2675     118 -55.2675     119 -55.2676     120 -55.2676
     121 -54.4236     122 -54.4237     123 -54.4229     124 -54.4228     125 -54.0245
     126 -54.0245     127 -54.0253     128 -54.0253     129 -55.9382     130 -55.9382
     131 -55.9385     132 -55.9385     133 -55.9649     134 -55.9650     135 -55.9653
     136 -55.9653     137 -55.2279     138 -55.2278     139 -55.2276     140 -55.2275
     141 -56.1138     142 -56.1138     143 -56.1136     144 -56.1136     145 -56.0014
     146 -56.0014     147 -56.0018     148 -56.0018     149 -55.1751     150 -55.1752
     151 -55.1758     152 -55.1758     153 -54.0464     154 -54.0464     155 -54.0471
     156 -54.0470     157 -54.5338     158 -54.5338     159 -54.5343     160 -54.5343
     161 -70.8670     162 -70.8670     163 -70.8671     164 -70.8671     165 -71.6226
     166 -71.6226     167 -71.6228     168 -71.6227     169 -70.7395     170 -70.7395
     171 -70.7393     172 -70.7394     173 -69.5754     174 -69.5753     175 -69.5763
     176 -69.5762     177 -69.5560     178 -69.5560     179 -69.5558     180 -69.5558
     181 -69.5986     182 -69.5986     183 -69.5992     184 -69.5992     185 -69.6038
     186 -69.6038     187 -69.6045     188 -69.6045     189 -71.0352     190 -71.0353
     191 -71.0352     192 -71.0353     193 -71.7490     194 -71.7491     195 -71.7491
     196 -71.7491     197 -70.7667     198 -70.7667     199 -70.7670     200 -70.7669
 
 
 
 E-fermi :  -0.5543     XC(G=0):  -6.4600     alpha+bet : -5.3918


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.6909      2.00000
      2     -23.6654      2.00000
      3     -23.6600      2.00000
      4     -23.6517      2.00000
      5     -23.5210      2.00000
      6     -23.5179      2.00000
      7     -23.5108      2.00000
      8     -23.5060      2.00000
      9     -20.6469      2.00000
     10     -20.6456      2.00000
     11     -20.6375      2.00000
     12     -20.6360      2.00000
     13     -20.4657      2.00000
     14     -20.4644      2.00000
     15     -20.4565      2.00000
     16     -20.4550      2.00000
     17     -18.8837      2.00000
     18     -18.8810      2.00000
     19     -18.8809      2.00000
     20     -18.8796      2.00000
     21     -18.7001      2.00000
     22     -18.6998      2.00000
     23     -18.6988      2.00000
     24     -18.6942      2.00000
     25     -18.5770      2.00000
     26     -18.5763      2.00000
     27     -18.5017      2.00000
     28     -18.4995      2.00000
     29     -18.4498      2.00000
     30     -18.4421      2.00000
     31     -18.3796      2.00000
     32     -18.3755      2.00000
     33     -17.8495      2.00000
     34     -17.8481      2.00000
     35     -17.8165      2.00000
     36     -17.7992      2.00000
     37     -17.5932      2.00000
     38     -17.5854      2.00000
     39     -17.5546      2.00000
     40     -17.5255      2.00000
     41     -16.8347      2.00000
     42     -16.8263      2.00000
     43     -16.8134      2.00000
     44     -16.7893      2.00000
     45     -16.0981      2.00000
     46     -16.0901      2.00000
     47     -16.0798      2.00000
     48     -16.0722      2.00000
     49     -15.4954      2.00000
     50     -15.4707      2.00000
     51     -15.4665      2.00000
     52     -15.4443      2.00000
     53     -14.9520      2.00000
     54     -14.9334      2.00000
     55     -14.9303      2.00000
     56     -14.9050      2.00000
     57     -14.8815      2.00000
     58     -14.8628      2.00000
     59     -14.8607      2.00000
     60     -14.8466      2.00000
     61     -14.6646      2.00000
     62     -14.6548      2.00000
     63     -14.6124      2.00000
     64     -14.6082      2.00000
     65     -13.5892      2.00000
     66     -13.5458      2.00000
     67     -13.5402      2.00000
     68     -13.4900      2.00000
     69     -13.1734      2.00000
     70     -13.1673      2.00000
     71     -13.1516      2.00000
     72     -13.1334      2.00000
     73     -13.0330      2.00000
     74     -13.0231      2.00000
     75     -12.9953      2.00000
     76     -12.9561      2.00000
     77     -12.8481      2.00000
     78     -12.8091      2.00000
     79     -12.7938      2.00000
     80     -12.7125      2.00000
     81     -12.3847      2.00000
     82     -12.3844      2.00000
     83     -12.3837      2.00000
     84     -12.3803      2.00000
     85     -12.1636      2.00000
     86     -12.1465      2.00000
     87     -12.1382      2.00000
     88     -12.1193      2.00000
     89     -11.7668      2.00000
     90     -11.7348      2.00000
     91     -11.7323      2.00000
     92     -11.7283      2.00000
     93     -11.2718      2.00000
     94     -11.2688      2.00000
     95     -11.2624      2.00000
     96     -11.2325      2.00000
     97     -11.1996      2.00000
     98     -11.1172      2.00000
     99     -11.1159      2.00000
    100     -11.0155      2.00000
    101     -11.0117      2.00000
    102     -10.9910      2.00000
    103     -10.9863      2.00000
    104     -10.9654      2.00000
    105     -10.9480      2.00000
    106     -10.8765      2.00000
    107     -10.8372      2.00000
    108     -10.7853      2.00000
    109     -10.5248      2.00000
    110     -10.5184      2.00000
    111     -10.5003      2.00000
    112     -10.4988      2.00000
    113     -10.1043      2.00000
    114      -9.9636      2.00000
    115      -9.9227      2.00000
    116      -9.8970      2.00000
    117      -9.4641      2.00000
    118      -9.4599      2.00000
    119      -9.4528      2.00000
    120      -9.4228      2.00000
    121      -9.4054      2.00000
    122      -9.2780      2.00000
    123      -9.2703      2.00000
    124      -9.2373      2.00000
    125      -9.1557      2.00000
    126      -9.1264      2.00000
    127      -9.1175      2.00000
    128      -9.1142      2.00000
    129      -9.1124      2.00000
    130      -9.0930      2.00000
    131      -9.0876      2.00000
    132      -9.0604      2.00000
    133      -8.5825      2.00000
    134      -8.3916      2.00000
    135      -8.3794      2.00000
    136      -8.3568      2.00000
    137      -8.3098      2.00000
    138      -8.2795      2.00000
    139      -8.2612      2.00000
    140      -8.1649      2.00000
    141      -7.8184      2.00000
    142      -7.8135      2.00000
    143      -7.8062      2.00000
    144      -7.7910      2.00000
    145      -7.7875      2.00000
    146      -7.7613      2.00000
    147      -7.7191      2.00000
    148      -7.6461      2.00000
    149      -7.5212      2.00000
    150      -7.5037      2.00000
    151      -7.4655      2.00000
    152      -7.4530      2.00000
    153      -7.4413      2.00000
    154      -7.3866      2.00000
    155      -7.3649      2.00000
    156      -7.3602      2.00000
    157      -7.3198      2.00000
    158      -7.2122      2.00000
    159      -7.1902      2.00000
    160      -7.1866      2.00000
    161      -7.1667      2.00000
    162      -7.1568      2.00000
    163      -7.1126      2.00000
    164      -7.0951      2.00000
    165      -7.0788      2.00000
    166      -7.0753      2.00000
    167      -7.0451      2.00000
    168      -7.0362      2.00000
    169      -6.9943      2.00000
    170      -6.9729      2.00000
    171      -6.9414      2.00000
    172      -6.9407      2.00000
    173      -6.9079      2.00000
    174      -6.8642      2.00000
    175      -6.8217      2.00000
    176      -6.8082      2.00000
    177      -6.7792      2.00000
    178      -6.7513      2.00000
    179      -6.7283      2.00000
    180      -6.6726      2.00000
    181      -6.6572      2.00000
    182      -6.6180      2.00000
    183      -6.5550      2.00000
    184      -6.5330      2.00000
    185      -6.4168      2.00000
    186      -6.3955      2.00000
    187      -6.3620      2.00000
    188      -6.3326      2.00000
    189      -6.2080      2.00000
    190      -6.1981      2.00000
    191      -6.1974      2.00000
    192      -6.1888      2.00000
    193      -6.0919      2.00000
    194      -6.0715      2.00000
    195      -6.0681      2.00000
    196      -6.0551      2.00000
    197      -6.0430      2.00000
    198      -6.0174      2.00000
    199      -6.0032      2.00000
    200      -5.9554      2.00000
    201      -5.9330      2.00000
    202      -5.8952      2.00000
    203      -5.8678      2.00000
    204      -5.7705      2.00000
    205      -5.7259      2.00000
    206      -5.6776      2.00000
    207      -5.6772      2.00000
    208      -5.6315      2.00000
    209      -5.4900      2.00000
    210      -5.4866      2.00000
    211      -5.4403      2.00000
    212      -5.4196      2.00000
    213      -5.4089      2.00000
    214      -5.4051      2.00000
    215      -5.3771      2.00000
    216      -5.3441      2.00000
    217      -5.3399      2.00000
    218      -5.3255      2.00000
    219      -5.3234      2.00000
    220      -5.2206      2.00000
    221      -5.1067      2.00000
    222      -5.0959      2.00000
    223      -5.0297      2.00000
    224      -4.9763      2.00000
    225      -4.9531      2.00000
    226      -4.9512      2.00000
    227      -4.9395      2.00000
    228      -4.9338      2.00000
    229      -4.9114      2.00000
    230      -4.8994      2.00000
    231      -4.8956      2.00000
    232      -4.7982      2.00000
    233      -4.7967      2.00000
    234      -4.7394      2.00000
    235      -4.7198      2.00000
    236      -4.7174      2.00000
    237      -4.6987      2.00000
    238      -4.6490      2.00000
    239      -4.6383      2.00000
    240      -4.6292      2.00000
    241      -4.6222      2.00000
    242      -4.6104      2.00000
    243      -4.6079      2.00000
    244      -4.5525      2.00000
    245      -4.5456      2.00000
    246      -4.5412      2.00000
    247      -4.5243      2.00000
    248      -4.4974      2.00000
    249      -4.4922      2.00000
    250      -4.4789      2.00000
    251      -4.4466      2.00000
    252      -4.4427      2.00000
    253      -4.4362      2.00000
    254      -4.4319      2.00000
    255      -4.4215      2.00000
    256      -4.4124      2.00000
    257      -4.3417      2.00000
    258      -4.3414      2.00000
    259      -4.3330      2.00000
    260      -4.3247      2.00000
    261      -4.2953      2.00000
    262      -4.2934      2.00000
    263      -4.2863      2.00000
    264      -4.2290      2.00000
    265      -4.2080      2.00000
    266      -4.2013      2.00000
    267      -4.1467      2.00000
    268      -4.0816      2.00000
    269      -4.0803      2.00000
    270      -4.0771      2.00000
    271      -4.0504      2.00000
    272      -4.0478      2.00000
    273      -4.0470      2.00000
    274      -3.9881      2.00000
    275      -3.9558      2.00000
    276      -3.9306      2.00000
    277      -3.8247      2.00000
    278      -3.8072      2.00000
    279      -3.7442      2.00000
    280      -3.7404      2.00000
    281      -3.1560      2.00000
    282      -3.1469      2.00000
    283      -3.1181      2.00000
    284      -3.1142      2.00000
    285      -2.8884      2.00000
    286      -2.8789      2.00000
    287      -2.8788      2.00000
    288      -2.8765      2.00000
    289      -2.7314      2.00000
    290      -2.7003      2.00000
    291      -2.6747      2.00000
    292      -2.6194      2.00000
    293      -2.5455      2.00000
    294      -2.4819      2.00000
    295      -2.4330      2.00000
    296      -2.3932      2.00000
    297      -2.2606      2.00000
    298      -2.2097      2.00000
    299      -2.2072      2.00000
    300      -2.2069      2.00000
    301      -2.1269      2.00000
    302      -2.0732      2.00000
    303      -2.0681      2.00000
    304      -2.0317      2.00000
    305      -2.0293      2.00000
    306      -2.0069      2.00000
    307      -1.9926      2.00000
    308      -1.9782      2.00000
    309      -1.9596      2.00000
    310      -1.9112      2.00000
    311      -1.8987      2.00000
    312      -1.8973      2.00000
    313      -1.8715      2.00000
    314      -1.8079      2.00000
    315      -1.7721      2.00000
    316      -1.7633      2.00000
    317      -1.7622      2.00000
    318      -1.7474      2.00000
    319      -1.7249      2.00000
    320      -1.6986      2.00000
    321      -1.6832      2.00000
    322      -1.6777      2.00000
    323      -1.6698      2.00000
    324      -1.6605      2.00000
    325      -1.6505      2.00000
    326      -1.6194      2.00000
    327      -1.5906      2.00000
    328      -1.5806      2.00000
    329      -1.5778      2.00000
    330      -1.5665      2.00000
    331      -1.5517      2.00000
    332      -1.5506      2.00000
    333      -1.5019      2.00000
    334      -1.4544      2.00000
    335      -1.4365      2.00000
    336      -1.4077      2.00000
    337      -1.3698      2.00000
    338      -1.3384      2.00000
    339      -1.3330      2.00000
    340      -1.3131      2.00000
    341      -1.1527      2.00000
    342      -1.1473      2.00000
    343      -1.1328      2.00000
    344      -1.0028      2.00000
    345      -0.9064      2.00000
    346      -0.7959      2.00000
    347      -0.7689      2.00000
    348      -0.7594      2.00000
    349      -0.7330      2.00000
    350      -0.6736      2.00000
    351      -0.6674      2.00000
    352      -0.6055      2.00000
    353       0.6222      0.00000
    354       0.6552      0.00000
    355       0.6826      0.00000
    356       0.6918      0.00000
    357       0.7455      0.00000
    358       0.8341      0.00000
    359       0.8446      0.00000
    360       0.8502      0.00000
    361       2.0510      0.00000
    362       2.0524      0.00000
    363       2.1157      0.00000
    364       2.1539      0.00000
    365       2.1768      0.00000
    366       2.1810      0.00000
    367       2.2099      0.00000
    368       2.2186      0.00000
    369       2.5882      0.00000
    370       2.6141      0.00000
    371       2.6471      0.00000
    372       2.6556      0.00000
    373       2.6645      0.00000
    374       2.6693      0.00000
    375       2.6804      0.00000
    376       2.7071      0.00000
    377       2.9207      0.00000
    378       3.0203      0.00000
    379       3.0435      0.00000
    380       3.0680      0.00000
    381       3.1285      0.00000
    382       3.1667      0.00000
    383       3.1701      0.00000
    384       3.2149      0.00000
    385       3.2481      0.00000
    386       3.3957      0.00000
    387       3.6078      0.00000
    388       3.6997      0.00000
    389       3.8039      0.00000
    390       3.8666      0.00000
    391       3.8671      0.00000
    392       4.1096      0.00000
    393       4.1493      0.00000
    394       4.2019      0.00000
    395       4.2679      0.00000
    396       4.3070      0.00000
    397       4.3546      0.00000
    398       4.3707      0.00000
    399       4.3845      0.00000
    400       4.4219      0.00000
    401       4.5099      0.00000
    402       4.5423      0.00000
    403       4.6328      0.00000
    404       4.7111      0.00000
    405       4.7212      0.00000
    406       4.7520      0.00000
    407       4.8716      0.00000
    408       4.8735      0.00000
    409       4.8823      0.00000
    410       4.8893      0.00000
    411       4.9380      0.00000
    412       4.9434      0.00000
    413       4.9499      0.00000
    414       4.9550      0.00000
    415       5.0976      0.00000
    416       5.1057      0.00000
    417       5.1340      0.00000
    418       5.1717      0.00000
    419       5.2122      0.00000
    420       5.2513      0.00000
    421       5.2639      0.00000
    422       5.2638      0.00000
    423       5.3860      0.00000
    424       5.4090      0.00000
    425       5.4349      0.00000
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    427       5.5598      0.00000
    428       5.5842      0.00000
    429       5.5930      0.00000
    430       5.6190      0.00000
    431       5.6562      0.00000
    432       5.7574      0.00000
    433       5.7687      0.00000
    434       5.8006      0.00000
    435       5.8836      0.00000
    436       5.8986      0.00000
    437       5.9819      0.00000
    438       5.9911      0.00000
    439       6.0342      0.00000
    440       6.0623      0.00000
    441       6.0839      0.00000
    442       6.1005      0.00000
    443       6.1640      0.00000
    444       6.2092      0.00000
    445       6.2638      0.00000
    446       6.3556      0.00000
    447       6.4274      0.00000
    448       6.4763      0.00000
    449       6.4968      0.00000
    450       6.5266      0.00000
    451       6.5514      0.00000
    452       6.5793      0.00000
    453       6.6287      0.00000
    454       6.6961      0.00000
    455       6.7138      0.00000
    456       6.8119      0.00000
    457       6.8828      0.00000
    458       6.9368      0.00000
    459       6.9892      0.00000
    460       7.0405      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.6764      2.00000
      2     -23.6759      2.00000
      3     -23.6586      2.00000
      4     -23.6580      2.00000
      5     -23.5185      2.00000
      6     -23.5174      2.00000
      7     -23.5100      2.00000
      8     -23.5089      2.00000
      9     -20.6467      2.00000
     10     -20.6454      2.00000
     11     -20.6376      2.00000
     12     -20.6363      2.00000
     13     -20.4656      2.00000
     14     -20.4646      2.00000
     15     -20.4563      2.00000
     16     -20.4552      2.00000
     17     -18.8836      2.00000
     18     -18.8823      2.00000
     19     -18.8800      2.00000
     20     -18.8788      2.00000
     21     -18.6992      2.00000
     22     -18.6985      2.00000
     23     -18.6973      2.00000
     24     -18.6965      2.00000
     25     -18.5458      2.00000
     26     -18.5458      2.00000
     27     -18.5308      2.00000
     28     -18.5308      2.00000
     29     -18.4158      2.00000
     30     -18.4156      2.00000
     31     -18.4107      2.00000
     32     -18.4104      2.00000
     33     -17.8491      2.00000
     34     -17.8487      2.00000
     35     -17.8080      2.00000
     36     -17.8070      2.00000
     37     -17.5914      2.00000
     38     -17.5912      2.00000
     39     -17.5385      2.00000
     40     -17.5380      2.00000
     41     -16.8301      2.00000
     42     -16.8289      2.00000
     43     -16.8031      2.00000
     44     -16.8017      2.00000
     45     -16.0958      2.00000
     46     -16.0940      2.00000
     47     -16.0766      2.00000
     48     -16.0748      2.00000
     49     -15.4872      2.00000
     50     -15.4871      2.00000
     51     -15.4511      2.00000
     52     -15.4508      2.00000
     53     -14.9392      2.00000
     54     -14.9384      2.00000
     55     -14.9211      2.00000
     56     -14.9202      2.00000
     57     -14.8712      2.00000
     58     -14.8711      2.00000
     59     -14.8538      2.00000
     60     -14.8536      2.00000
     61     -14.6437      2.00000
     62     -14.6435      2.00000
     63     -14.6287      2.00000
     64     -14.6283      2.00000
     65     -13.5460      2.00000
     66     -13.5443      2.00000
     67     -13.5344      2.00000
     68     -13.5323      2.00000
     69     -13.1698      2.00000
     70     -13.1695      2.00000
     71     -13.1422      2.00000
     72     -13.1419      2.00000
     73     -13.0407      2.00000
     74     -13.0404      2.00000
     75     -12.9738      2.00000
     76     -12.9736      2.00000
     77     -12.8135      2.00000
     78     -12.8123      2.00000
     79     -12.7662      2.00000
     80     -12.7658      2.00000
     81     -12.3861      2.00000
     82     -12.3858      2.00000
     83     -12.3806      2.00000
     84     -12.3805      2.00000
     85     -12.1702      2.00000
     86     -12.1694      2.00000
     87     -12.1137      2.00000
     88     -12.1128      2.00000
     89     -11.7514      2.00000
     90     -11.7512      2.00000
     91     -11.7304      2.00000
     92     -11.7302      2.00000
     93     -11.2630      2.00000
     94     -11.2629      2.00000
     95     -11.2373      2.00000
     96     -11.2372      2.00000
     97     -11.0953      2.00000
     98     -11.0952      2.00000
     99     -11.0898      2.00000
    100     -11.0897      2.00000
    101     -11.0055      2.00000
    102     -11.0049      2.00000
    103     -10.9618      2.00000
    104     -10.9609      2.00000
    105     -10.8926      2.00000
    106     -10.8926      2.00000
    107     -10.8875      2.00000
    108     -10.8874      2.00000
    109     -10.5189      2.00000
    110     -10.5188      2.00000
    111     -10.5010      2.00000
    112     -10.5009      2.00000
    113     -10.0011      2.00000
    114     -10.0005      2.00000
    115      -9.9605      2.00000
    116      -9.9596      2.00000
    117      -9.4476      2.00000
    118      -9.4472      2.00000
    119      -9.4277      2.00000
    120      -9.4272      2.00000
    121      -9.3512      2.00000
    122      -9.3511      2.00000
    123      -9.2767      2.00000
    124      -9.2759      2.00000
    125      -9.1392      2.00000
    126      -9.1391      2.00000
    127      -9.1230      2.00000
    128      -9.1221      2.00000
    129      -9.1068      2.00000
    130      -9.1061      2.00000
    131      -9.0686      2.00000
    132      -9.0683      2.00000
    133      -8.5023      2.00000
    134      -8.5019      2.00000
    135      -8.3742      2.00000
    136      -8.3734      2.00000
    137      -8.2925      2.00000
    138      -8.2922      2.00000
    139      -8.2501      2.00000
    140      -8.2486      2.00000
    141      -7.8137      2.00000
    142      -7.8126      2.00000
    143      -7.8066      2.00000
    144      -7.8056      2.00000
    145      -7.7410      2.00000
    146      -7.7398      2.00000
    147      -7.6943      2.00000
    148      -7.6934      2.00000
    149      -7.5222      2.00000
    150      -7.5218      2.00000
    151      -7.4311      2.00000
    152      -7.4310      2.00000
    153      -7.4029      2.00000
    154      -7.4022      2.00000
    155      -7.3693      2.00000
    156      -7.3692      2.00000
    157      -7.2651      2.00000
    158      -7.2646      2.00000
    159      -7.1744      2.00000
    160      -7.1736      2.00000
    161      -7.1097      2.00000
    162      -7.1095      2.00000
    163      -7.0971      2.00000
    164      -7.0971      2.00000
    165      -7.0615      2.00000
    166      -7.0614      2.00000
    167      -7.0449      2.00000
    168      -7.0446      2.00000
    169      -7.0370      2.00000
    170      -7.0369      2.00000
    171      -6.9681      2.00000
    172      -6.9680      2.00000
    173      -6.9248      2.00000
    174      -6.9247      2.00000
    175      -6.8233      2.00000
    176      -6.8227      2.00000
    177      -6.7656      2.00000
    178      -6.7644      2.00000
    179      -6.6921      2.00000
    180      -6.6918      2.00000
    181      -6.6412      2.00000
    182      -6.6404      2.00000
    183      -6.5420      2.00000
    184      -6.5412      2.00000
    185      -6.4100      2.00000
    186      -6.4095      2.00000
    187      -6.3462      2.00000
    188      -6.3456      2.00000
    189      -6.1542      2.00000
    190      -6.1532      2.00000
    191      -6.1225      2.00000
    192      -6.1218      2.00000
    193      -6.0423      2.00000
    194      -6.0418      2.00000
    195      -5.9829      2.00000
    196      -5.9826      2.00000
    197      -5.9701      2.00000
    198      -5.9701      2.00000
    199      -5.9435      2.00000
    200      -5.9434      2.00000
    201      -5.9192      2.00000
    202      -5.9189      2.00000
    203      -5.8531      2.00000
    204      -5.8528      2.00000
    205      -5.7775      2.00000
    206      -5.7770      2.00000
    207      -5.7004      2.00000
    208      -5.7000      2.00000
    209      -5.4607      2.00000
    210      -5.4600      2.00000
    211      -5.4352      2.00000
    212      -5.4351      2.00000
    213      -5.3636      2.00000
    214      -5.3631      2.00000
    215      -5.3617      2.00000
    216      -5.3612      2.00000
    217      -5.3259      2.00000
    218      -5.3259      2.00000
    219      -5.3073      2.00000
    220      -5.3072      2.00000
    221      -5.2656      2.00000
    222      -5.2655      2.00000
    223      -5.0452      2.00000
    224      -5.0449      2.00000
    225      -5.0167      2.00000
    226      -5.0154      2.00000
    227      -4.9282      2.00000
    228      -4.9281      2.00000
    229      -4.8777      2.00000
    230      -4.8769      2.00000
    231      -4.8454      2.00000
    232      -4.8450      2.00000
    233      -4.7353      2.00000
    234      -4.7353      2.00000
    235      -4.7044      2.00000
    236      -4.7039      2.00000
    237      -4.6890      2.00000
    238      -4.6885      2.00000
    239      -4.6472      2.00000
    240      -4.6468      2.00000
    241      -4.6154      2.00000
    242      -4.6152      2.00000
    243      -4.5467      2.00000
    244      -4.5463      2.00000
    245      -4.5214      2.00000
    246      -4.5212      2.00000
    247      -4.5091      2.00000
    248      -4.5091      2.00000
    249      -4.4925      2.00000
    250      -4.4920      2.00000
    251      -4.4750      2.00000
    252      -4.4744      2.00000
    253      -4.4191      2.00000
    254      -4.4190      2.00000
    255      -4.4064      2.00000
    256      -4.4059      2.00000
    257      -4.3594      2.00000
    258      -4.3591      2.00000
    259      -4.3468      2.00000
    260      -4.3461      2.00000
    261      -4.2578      2.00000
    262      -4.2570      2.00000
    263      -4.2292      2.00000
    264      -4.2287      2.00000
    265      -4.2089      2.00000
    266      -4.2082      2.00000
    267      -4.1270      2.00000
    268      -4.1269      2.00000
    269      -4.0938      2.00000
    270      -4.0933      2.00000
    271      -4.0630      2.00000
    272      -4.0628      2.00000
    273      -3.9878      2.00000
    274      -3.9872      2.00000
    275      -3.9478      2.00000
    276      -3.9478      2.00000
    277      -3.8031      2.00000
    278      -3.8024      2.00000
    279      -3.7359      2.00000
    280      -3.7356      2.00000
    281      -3.1380      2.00000
    282      -3.1373      2.00000
    283      -3.1358      2.00000
    284      -3.1348      2.00000
    285      -2.8888      2.00000
    286      -2.8877      2.00000
    287      -2.8741      2.00000
    288      -2.8731      2.00000
    289      -2.7273      2.00000
    290      -2.7269      2.00000
    291      -2.6309      2.00000
    292      -2.6308      2.00000
    293      -2.5299      2.00000
    294      -2.5296      2.00000
    295      -2.4036      2.00000
    296      -2.4034      2.00000
    297      -2.2303      2.00000
    298      -2.2299      2.00000
    299      -2.2037      2.00000
    300      -2.2032      2.00000
    301      -2.0838      2.00000
    302      -2.0837      2.00000
    303      -2.0626      2.00000
    304      -2.0623      2.00000
    305      -2.0128      2.00000
    306      -2.0124      2.00000
    307      -2.0013      2.00000
    308      -2.0012      2.00000
    309      -1.9309      2.00000
    310      -1.9308      2.00000
    311      -1.8750      2.00000
    312      -1.8750      2.00000
    313      -1.8598      2.00000
    314      -1.8596      2.00000
    315      -1.7524      2.00000
    316      -1.7522      2.00000
    317      -1.7368      2.00000
    318      -1.7365      2.00000
    319      -1.7071      2.00000
    320      -1.7071      2.00000
    321      -1.6773      2.00000
    322      -1.6770      2.00000
    323      -1.6594      2.00000
    324      -1.6592      2.00000
    325      -1.6452      2.00000
    326      -1.6450      2.00000
    327      -1.6188      2.00000
    328      -1.6180      2.00000
    329      -1.5571      2.00000
    330      -1.5569      2.00000
    331      -1.5278      2.00000
    332      -1.5275      2.00000
    333      -1.5041      2.00000
    334      -1.5033      2.00000
    335      -1.4612      2.00000
    336      -1.4610      2.00000
    337      -1.3322      2.00000
    338      -1.3321      2.00000
    339      -1.2739      2.00000
    340      -1.2736      2.00000
    341      -1.2186      2.00000
    342      -1.2175      2.00000
    343      -1.0520      2.00000
    344      -1.0504      2.00000
    345      -0.8789      2.00000
    346      -0.8776      2.00000
    347      -0.8186      2.00000
    348      -0.8177      2.00000
    349      -0.7020      2.00000
    350      -0.7006      2.00000
    351      -0.6093      2.00000
    352      -0.6080      2.00000
    353       0.6357      0.00000
    354       0.6361      0.00000
    355       0.6906      0.00000
    356       0.6908      0.00000
    357       0.7844      0.00000
    358       0.7847      0.00000
    359       0.8568      0.00000
    360       0.8568      0.00000
    361       2.0599      0.00000
    362       2.0604      0.00000
    363       2.1450      0.00000
    364       2.1456      0.00000
    365       2.1948      0.00000
    366       2.1950      0.00000
    367       2.2062      0.00000
    368       2.2065      0.00000
    369       2.6150      0.00000
    370       2.6151      0.00000
    371       2.6475      0.00000
    372       2.6476      0.00000
    373       2.6627      0.00000
    374       2.6632      0.00000
    375       2.6870      0.00000
    376       2.6877      0.00000
    377       2.9960      0.00000
    378       2.9962      0.00000
    379       3.0832      0.00000
    380       3.0835      0.00000
    381       3.1215      0.00000
    382       3.1218      0.00000
    383       3.1736      0.00000
    384       3.1742      0.00000
    385       3.3774      0.00000
    386       3.3781      0.00000
    387       3.6244      0.00000
    388       3.6245      0.00000
    389       3.8942      0.00000
    390       3.8945      0.00000
    391       3.9883      0.00000
    392       3.9885      0.00000
    393       4.0709      0.00000
    394       4.0713      0.00000
    395       4.1848      0.00000
    396       4.1851      0.00000
    397       4.2447      0.00000
    398       4.2454      0.00000
    399       4.4299      0.00000
    400       4.4300      0.00000
    401       4.5473      0.00000
    402       4.5474      0.00000
    403       4.6687      0.00000
    404       4.6695      0.00000
    405       4.7219      0.00000
    406       4.7232      0.00000
    407       4.8337      0.00000
    408       4.8343      0.00000
    409       4.8778      0.00000
    410       4.8785      0.00000
    411       4.9887      0.00000
    412       4.9888      0.00000
    413       5.0823      0.00000
    414       5.0826      0.00000
    415       5.1259      0.00000
    416       5.1268      0.00000
    417       5.1525      0.00000
    418       5.1531      0.00000
    419       5.3157      0.00000
    420       5.3159      0.00000
    421       5.3771      0.00000
    422       5.3775      0.00000
    423       5.4771      0.00000
    424       5.4787      0.00000
    425       5.4949      0.00000
    426       5.4957      0.00000
    427       5.5854      0.00000
    428       5.5855      0.00000
    429       5.6461      0.00000
    430       5.6461      0.00000
    431       5.7786      0.00000
    432       5.7798      0.00000
    433       5.8169      0.00000
    434       5.8171      0.00000
    435       5.9093      0.00000
    436       5.9142      0.00000
    437       5.9829      0.00000
    438       5.9855      0.00000
    439       6.0302      0.00000
    440       6.0353      0.00000
    441       6.0645      0.00000
    442       6.0770      0.00000
    443       6.1371      0.00000
    444       6.1440      0.00000
    445       6.2163      0.00000
    446       6.2344      0.00000
    447       6.3685      0.00000
    448       6.3832      0.00000
    449       6.4620      0.00000
    450       6.4693      0.00000
    451       6.5889      0.00000
    452       6.6396      0.00000
    453       6.6751      0.00000
    454       6.7550      0.00000
    455       6.8129      0.00000
    456       6.8699      0.00000
    457       6.9295      0.00000
    458       6.9884      0.00000
    459       7.0209      0.00000
    460       7.1039      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.776   0.002  -0.000  -0.023  -0.003  -1.050  -0.002   0.001
  0.002  -7.858  -0.024   0.002   0.024  -0.002  -0.986   0.019
 -0.000  -0.024  -7.854   0.004  -0.018   0.001   0.019  -0.989
 -0.023   0.002   0.004  -7.807  -0.002   0.018  -0.002  -0.004
 -0.003   0.024  -0.018  -0.002  -7.779   0.002  -0.019   0.014
 -1.050  -0.002   0.001   0.018   0.002   7.739   0.002  -0.000
 -0.002  -0.986   0.019  -0.002  -0.019   0.002   7.694  -0.015
  0.001   0.019  -0.989  -0.004   0.014  -0.000  -0.015   7.697
  0.018  -0.002  -0.004  -1.025   0.002  -0.011   0.001   0.003
  0.002  -0.019   0.014   0.002  -1.048  -0.002   0.012  -0.010
 -0.001   0.008   0.010  -0.002  -0.005  -0.000  -0.000  -0.002
 -0.002   0.015   0.018  -0.003  -0.010  -0.001  -0.000  -0.002
 -0.003   0.010   0.008  -0.002   0.006   0.004  -0.011  -0.007
 -0.002  -0.008  -0.001   0.003  -0.001   0.002   0.006   0.003
 -0.016  -0.002   0.002   0.008   0.002   0.015   0.002  -0.003
 -0.003   0.013   0.010  -0.002   0.009   0.005  -0.015  -0.010
 -0.002  -0.011   0.001   0.003  -0.001   0.003   0.008   0.004
 -0.020  -0.002   0.003   0.010   0.002   0.021   0.003  -0.004
 total augmentation occupancy for first ion, spin component:           1
  1.926   0.012   0.001   0.008  -0.014  -0.032  -0.002  -0.001   0.004   0.000   0.015   0.004  -0.029  -0.016  -0.054  -0.008
  0.012   1.888  -0.040   0.006   0.013  -0.002  -0.015   0.008  -0.003  -0.005  -0.028  -0.012   0.044   0.005  -0.016   0.014
  0.001  -0.040   1.891   0.023   0.006  -0.001   0.009  -0.014  -0.003   0.000  -0.032  -0.010   0.026  -0.049   0.018   0.006
  0.008   0.006   0.023   1.939  -0.016   0.004  -0.003  -0.003  -0.026  -0.001   0.028   0.008  -0.021   0.026   0.029  -0.005
 -0.014   0.013   0.006  -0.016   1.937   0.000  -0.005  -0.000  -0.000  -0.029   0.014  -0.000  -0.031  -0.003   0.014  -0.007
 -0.032  -0.002  -0.001   0.004   0.000   0.038  -0.006  -0.008  -0.011   0.003  -0.014   0.002   0.039   0.024   0.071  -0.004
 -0.002  -0.015   0.009  -0.003  -0.005  -0.006   0.033   0.010  -0.011  -0.015   0.062  -0.009  -0.069  -0.017   0.025   0.007
 -0.001   0.008  -0.014  -0.003  -0.000  -0.008   0.010   0.042  -0.013  -0.004   0.058  -0.008  -0.031   0.082  -0.030   0.002
  0.004  -0.003  -0.003  -0.026  -0.000  -0.011  -0.011  -0.013   0.023   0.010  -0.028   0.003   0.027  -0.035  -0.039  -0.002
  0.000  -0.005   0.000  -0.001  -0.029   0.003  -0.015  -0.004   0.010   0.017  -0.013   0.001   0.046   0.013  -0.021  -0.004
  0.015  -0.028  -0.032   0.028   0.014  -0.014   0.062   0.058  -0.028  -0.013   1.748  -0.271   0.008  -0.004   0.000  -0.005
  0.004  -0.012  -0.010   0.008  -0.000   0.002  -0.009  -0.008   0.003   0.001  -0.271   0.047  -0.005   0.003   0.000   0.001
 -0.029   0.044   0.026  -0.021  -0.031   0.039  -0.069  -0.031   0.027   0.046   0.008  -0.005   0.274   0.044  -0.010  -0.026
 -0.016   0.005  -0.049   0.026  -0.003   0.024  -0.017   0.082  -0.035   0.013  -0.004   0.003   0.044   0.336  -0.019  -0.006
 -0.054  -0.016   0.018   0.029   0.014   0.071   0.025  -0.030  -0.039  -0.021   0.000   0.000  -0.010  -0.019   0.256   0.001
 -0.008   0.014   0.006  -0.005  -0.007  -0.004   0.007   0.002  -0.002  -0.004  -0.005   0.001  -0.026  -0.006   0.001   0.003
 -0.005   0.002  -0.015   0.007  -0.003  -0.002   0.002  -0.008   0.003  -0.002   0.003  -0.000  -0.006  -0.035   0.002   0.001
 -0.015  -0.005   0.006   0.008   0.004  -0.006  -0.002   0.003   0.004   0.002   0.000  -0.000   0.001   0.002  -0.024  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.346   0.426   9.226   9.997
  2        0.346   0.426   9.226   9.997
  3        0.392   0.407   9.264  10.064
  4        0.392   0.407   9.264  10.064
  5        0.392   0.407   9.264  10.064
  6        0.393   0.407   9.264  10.064
  7        0.454   0.296   9.268  10.018
  8        0.454   0.296   9.268  10.018
  9        0.635   0.048   0.000   0.683
 10        0.635   0.048   0.000   0.683
 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        0.635   0.047   0.000   0.682
 17        0.648   0.044   0.000   0.692
 18        0.648   0.044   0.000   0.692
 19        0.648   0.044   0.000   0.692
 20        0.648   0.044   0.000   0.692
 21        0.642   0.044   0.000   0.686
 22        0.642   0.044   0.000   0.686
 23        0.642   0.044   0.000   0.686
 24        0.642   0.044   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        0.644   0.045   0.000   0.689
 30        0.644   0.045   0.000   0.689
 31        0.644   0.045   0.000   0.689
 32        0.644   0.045   0.000   0.689
 33        0.646   0.045   0.000   0.691
 34        0.646   0.045   0.000   0.691
 35        0.646   0.045   0.000   0.691
 36        0.646   0.045   0.000   0.691
 37        0.643   0.046   0.000   0.688
 38        0.643   0.046   0.000   0.688
 39        0.643   0.046   0.000   0.688
 40        0.643   0.046   0.000   0.688
 41        0.636   0.047   0.000   0.682
 42        0.636   0.047   0.000   0.682
 43        0.636   0.047   0.000   0.683
 44        0.636   0.047   0.000   0.683
 45        0.635   0.048   0.000   0.683
 46        0.635   0.048   0.000   0.683
 47        0.635   0.048   0.000   0.683
 48        0.635   0.048   0.000   0.683
 49        0.643   0.045   0.000   0.689
 50        0.643   0.045   0.000   0.689
 51        0.643   0.045   0.000   0.689
 52        0.643   0.045   0.000   0.689
 53        0.646   0.044   0.000   0.691
 54        0.646   0.044   0.000   0.691
 55        0.646   0.044   0.000   0.691
 56        0.646   0.044   0.000   0.691
 57        0.644   0.045   0.000   0.689
 58        0.644   0.045   0.000   0.689
 59        0.644   0.045   0.000   0.689
 60        0.644   0.045   0.000   0.689
 61        0.642   0.044   0.000   0.686
 62        0.642   0.044   0.000   0.686
 63        0.642   0.044   0.000   0.686
 64        0.642   0.044   0.000   0.686
 65        0.647   0.044   0.000   0.691
 66        0.647   0.044   0.000   0.691
 67        0.647   0.044   0.000   0.691
 68        0.647   0.044   0.000   0.691
 69        0.643   0.045   0.000   0.687
 70        0.643   0.045   0.000   0.687
 71        0.643   0.045   0.000   0.688
 72        0.643   0.045   0.000   0.688
 73        0.872   1.795   0.000   2.667
 74        0.872   1.795   0.000   2.667
 75        0.872   1.795   0.000   2.667
 76        0.872   1.795   0.000   2.667
 77        0.871   1.790   0.000   2.661
 78        0.871   1.790   0.000   2.662
 79        0.871   1.790   0.000   2.661
 80        0.871   1.790   0.000   2.661
 81        0.868   1.781   0.000   2.650
 82        0.868   1.781   0.000   2.650
 83        0.868   1.781   0.000   2.649
 84        0.868   1.781   0.000   2.649
 85        0.862   1.761   0.000   2.622
 86        0.862   1.761   0.000   2.622
 87        0.862   1.761   0.000   2.622
 88        0.862   1.761   0.000   2.622
 89        0.861   1.760   0.000   2.621
 90        0.861   1.760   0.000   2.621
 91        0.861   1.760   0.000   2.621
 92        0.861   1.760   0.000   2.621
 93        0.867   1.782   0.000   2.649
 94        0.867   1.782   0.000   2.649
 95        0.867   1.782   0.000   2.649
 96        0.867   1.782   0.000   2.649
 97        0.866   1.739   0.000   2.605
 98        0.866   1.739   0.000   2.605
 99        0.866   1.739   0.000   2.605
100        0.866   1.739   0.000   2.605
101        0.868   1.744   0.000   2.611
102        0.868   1.744   0.000   2.611
103        0.868   1.744   0.000   2.612
104        0.868   1.744   0.000   2.612
105        0.826   1.742   0.000   2.568
106        0.826   1.742   0.000   2.568
107        0.826   1.742   0.000   2.568
108        0.826   1.742   0.000   2.568
109        0.869   1.746   0.000   2.615
110        0.869   1.746   0.000   2.615
111        0.869   1.746   0.000   2.615
112        0.869   1.746   0.000   2.615
113        0.868   1.743   0.000   2.611
114        0.868   1.743   0.000   2.611
115        0.868   1.743   0.000   2.611
116        0.868   1.743   0.000   2.611
117        0.823   1.732   0.000   2.555
118        0.823   1.732   0.000   2.555
119        0.823   1.732   0.000   2.556
120        0.823   1.732   0.000   2.556
121        0.846   1.776   0.000   2.622
122        0.846   1.776   0.000   2.622
123        0.846   1.777   0.000   2.622
124        0.846   1.777   0.000   2.622
125        0.844   1.790   0.000   2.634
126        0.844   1.790   0.000   2.634
127        0.844   1.790   0.000   2.634
128        0.844   1.790   0.000   2.634
129        0.863   1.766   0.000   2.628
130        0.863   1.766   0.000   2.628
131        0.863   1.766   0.000   2.628
132        0.863   1.766   0.000   2.628
133        0.862   1.762   0.000   2.624
134        0.862   1.762   0.000   2.624
135        0.862   1.762   0.000   2.624
136        0.862   1.762   0.000   2.624
137        0.867   1.782   0.000   2.649
138        0.867   1.782   0.000   2.649
139        0.867   1.782   0.000   2.649
140        0.867   1.782   0.000   2.650
141        0.870   1.792   0.000   2.662
142        0.870   1.792   0.000   2.662
143        0.870   1.792   0.000   2.662
144        0.871   1.792   0.000   2.663
145        0.874   1.799   0.000   2.673
146        0.874   1.799   0.000   2.673
147        0.874   1.799   0.000   2.673
148        0.874   1.799   0.000   2.673
149        0.871   1.786   0.000   2.657
150        0.871   1.786   0.000   2.657
151        0.871   1.786   0.000   2.657
152        0.871   1.786   0.000   2.657
153        0.844   1.796   0.000   2.640
154        0.844   1.796   0.000   2.640
155        0.844   1.796   0.000   2.640
156        0.844   1.796   0.000   2.640
157        0.846   1.775   0.000   2.620
158        0.846   1.775   0.000   2.620
159        0.846   1.775   0.000   2.620
160        0.846   1.775   0.000   2.620
161        1.243   2.618   0.000   3.861
162        1.243   2.618   0.000   3.861
163        1.243   2.619   0.000   3.862
164        1.243   2.619   0.000   3.862
165        1.257   2.537   0.000   3.794
166        1.257   2.537   0.000   3.794
167        1.257   2.537   0.000   3.794
168        1.257   2.537   0.000   3.794
169        1.240   2.613   0.000   3.854
170        1.240   2.613   0.000   3.854
171        1.240   2.613   0.000   3.854
172        1.240   2.613   0.000   3.854
173        1.265   2.625   0.000   3.890
174        1.265   2.625   0.000   3.890
175        1.265   2.625   0.000   3.890
176        1.265   2.625   0.000   3.890
177        1.266   2.628   0.000   3.894
178        1.266   2.628   0.000   3.894
179        1.266   2.628   0.000   3.894
180        1.266   2.628   0.000   3.894
181        1.267   2.629   0.000   3.896
182        1.267   2.629   0.000   3.896
183        1.267   2.630   0.000   3.896
184        1.267   2.630   0.000   3.896
185        1.266   2.628   0.000   3.894
186        1.266   2.628   0.000   3.894
187        1.266   2.628   0.000   3.894
188        1.266   2.628   0.000   3.894
189        1.237   2.622   0.000   3.859
190        1.237   2.622   0.000   3.859
191        1.237   2.622   0.000   3.859
192        1.237   2.622   0.000   3.859
193        1.256   2.546   0.000   3.802
194        1.256   2.546   0.000   3.802
195        1.256   2.546   0.000   3.802
196        1.256   2.546   0.000   3.802
197        1.253   2.607   0.000   3.859
198        1.253   2.607   0.000   3.859
199        1.252   2.607   0.000   3.860
200        1.252   2.607   0.000   3.860
------------------------------------------------
tot      170.090 265.944  74.043 510.077
 
    FORLOC:  cpu time    0.1019: real time    0.1020
    FORNL :  cpu time    9.3929: real time    9.3956
    STRESS:  cpu time   12.4215: real time   12.4259
    FORCOR:  cpu time    0.2160: real time    0.2166
    OFIELD:  cpu time    0.0010: real time    0.0034

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

         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)  -15.65325

 E6    (eV) :   -11.1602
 E8    (eV) :    -4.4931
 % E8        : 28.70
    FORVDW:  cpu time    2.6827: real time    2.7535

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   831.18189   831.18189   831.18189
  Ewald   31385.54970-19444.91508  8922.84859 -1804.91003 20305.61456 -5659.61076
  Hartree 40283.03793 -4853.42120 18846.41706  -883.16225 16993.85593 -3634.73681
  E(xc)   -2885.22989 -2908.42463 -2889.29687    -4.41179    13.53562    -9.49048
  Local  -79919.23052 15745.82184-35947.96036  2607.60729-37034.50860  9125.40465
  n-local -1193.17613 -1137.89139 -1146.77829     3.31647    -6.17726     8.39142
  augment   761.06612   772.98148   765.34556     3.05044    -5.29387     6.35148
  Kinetic 10747.90180 11005.90016 10628.23068    78.92654  -267.86982   164.41478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -11.61126   -11.14836    -9.35201    -0.41061     1.27296    -0.78311
  -------------------------------------------------------------------------------------
  Total      -0.51036     0.08470     0.63623     0.00606     0.42951    -0.05883
  in kB      -0.28758     0.04773     0.35851     0.00342     0.24202    -0.03315
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2843.32
      direct lattice vectors                 reciprocal lattice vectors
    10.693488673  0.006712975 -0.371073854     0.093507074  0.001716606 -0.000193050
    -0.285277654 14.674736280 -7.690963540    -0.000057121  0.067924507 -0.000417306
     0.035247183  0.110980714 18.059415408     0.001897000  0.028962283  0.055191093

  length of vectors
    10.699927143 16.570461321 18.059790806     0.093523029  0.067925813  0.062357591


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.513E+01 -.288E+03 0.151E+03   -.512E+01 0.288E+03 -.150E+03   -.126E-01 0.181E+00 -.942E-01
   -.512E+01 0.288E+03 -.151E+03   0.511E+01 -.288E+03 0.150E+03   0.124E-01 -.181E+00 0.937E-01
   -.873E+02 0.217E+03 -.638E+03   0.871E+02 -.217E+03 0.639E+03   0.191E+00 -.619E+00 -.733E+00
   0.872E+02 -.217E+03 0.638E+03   -.871E+02 0.217E+03 -.639E+03   -.190E+00 0.620E+00 0.733E+00
   -.709E+02 -.651E+03 -.184E+03   0.707E+02 0.651E+03 0.185E+03   0.199E+00 -.241E+00 -.921E+00
   0.709E+02 0.651E+03 0.184E+03   -.707E+02 -.651E+03 -.185E+03   -.200E+00 0.241E+00 0.921E+00
   0.198E+02 -.104E+04 0.546E+03   -.198E+02 0.105E+04 -.547E+03   0.138E-01 -.826E+00 0.429E+00
   -.198E+02 0.104E+04 -.546E+03   0.198E+02 -.105E+04 0.547E+03   -.134E-01 0.826E+00 -.429E+00
   0.498E+02 -.395E+02 -.323E+02   -.552E+02 0.415E+02 0.317E+02   0.548E+01 -.201E+01 0.583E+00
   -.498E+02 0.395E+02 0.323E+02   0.552E+02 -.415E+02 -.317E+02   -.548E+01 0.201E+01 -.583E+00
   0.491E+02 -.273E+01 -.514E+02   -.546E+02 0.951E+00 0.528E+02   0.542E+01 0.177E+01 -.140E+01
   -.491E+02 0.273E+01 0.514E+02   0.546E+02 -.951E+00 -.528E+02   -.542E+01 -.177E+01 0.140E+01
   -.651E+02 0.468E+02 -.461E+02   0.705E+02 -.488E+02 0.470E+02   -.541E+01 0.192E+01 -.930E+00
   0.651E+02 -.468E+02 0.461E+02   -.705E+02 0.488E+02 -.470E+02   0.541E+01 -.192E+01 0.930E+00
   -.629E+02 -.664E+02 0.132E+02   0.682E+02 0.685E+02 -.143E+02   -.534E+01 -.202E+01 0.114E+01
   0.629E+02 0.664E+02 -.132E+02   -.682E+02 -.685E+02 0.143E+02   0.534E+01 0.202E+01 -.114E+01
   -.798E+01 -.841E+02 -.232E+02   0.623E+01 0.892E+02 0.222E+02   0.176E+01 -.515E+01 0.100E+01
   0.798E+01 0.841E+02 0.232E+02   -.623E+01 -.892E+02 -.222E+02   -.176E+01 0.515E+01 -.100E+01
   0.102E+02 -.285E+02 0.822E+02   -.863E+01 0.323E+02 -.859E+02   -.158E+01 -.380E+01 0.370E+01
   -.102E+02 0.285E+02 -.822E+02   0.863E+01 -.323E+02 0.859E+02   0.158E+01 0.380E+01 -.370E+01
   -.505E+02 -.474E+02 -.593E+02   0.530E+02 0.474E+02 0.643E+02   -.241E+01 0.747E-01 -.504E+01
   0.505E+02 0.474E+02 0.593E+02   -.530E+02 -.474E+02 -.643E+02   0.241E+01 -.747E-01 0.504E+01
   0.510E+02 0.233E+02 0.719E+02   -.533E+02 -.275E+02 -.747E+02   0.232E+01 0.427E+01 0.277E+01
   -.510E+02 -.233E+02 -.719E+02   0.533E+02 0.275E+02 0.747E+02   -.232E+01 -.427E+01 -.277E+01
   -.576E+02 -.156E+02 0.135E+02   0.614E+02 0.143E+02 -.174E+02   -.382E+01 0.128E+01 0.390E+01
   0.576E+02 0.156E+02 -.135E+02   -.614E+02 -.143E+02 0.174E+02   0.382E+01 -.128E+01 -.390E+01
   0.583E+02 -.183E+02 0.434E+01   -.621E+02 0.206E+02 -.100E+01   0.384E+01 -.236E+01 -.333E+01
   -.583E+02 0.183E+02 -.434E+01   0.621E+02 -.206E+02 0.100E+01   -.384E+01 0.236E+01 0.333E+01
   -.451E+02 0.156E+01 -.324E+02   0.483E+02 -.136E+01 0.370E+02   -.322E+01 -.214E+00 -.462E+01
   0.451E+02 -.156E+01 0.324E+02   -.483E+02 0.136E+01 -.370E+02   0.322E+01 0.214E+00 0.462E+01
   0.445E+02 0.289E+02 0.164E+02   -.476E+02 -.327E+02 -.192E+02   0.315E+01 0.377E+01 0.275E+01
   -.445E+02 -.289E+02 -.164E+02   0.476E+02 0.327E+02 0.192E+02   -.315E+01 -.377E+01 -.275E+01
   -.128E+02 -.546E+02 0.123E+01   0.166E+02 0.586E+02 -.217E+01   -.381E+01 -.398E+01 0.936E+00
   0.128E+02 0.546E+02 -.123E+01   -.166E+02 -.586E+02 0.217E+01   0.381E+01 0.398E+01 -.936E+00
   -.145E+02 0.317E+02 -.441E+02   0.185E+02 -.346E+02 0.468E+02   -.394E+01 0.292E+01 -.268E+01
   0.145E+02 -.317E+02 0.441E+02   -.185E+02 0.346E+02 -.468E+02   0.394E+01 -.292E+01 0.268E+01
   0.400E+02 -.344E+02 -.354E+02   -.431E+02 0.359E+02 0.399E+02   0.314E+01 -.145E+01 -.449E+01
   -.400E+02 0.344E+02 0.354E+02   0.431E+02 -.359E+02 -.399E+02   -.314E+01 0.145E+01 0.449E+01
   0.394E+02 -.838E+01 -.490E+02   -.426E+02 0.111E+02 0.528E+02   0.317E+01 -.277E+01 -.379E+01
   -.394E+02 0.838E+01 0.490E+02   0.426E+02 -.111E+02 -.528E+02   -.317E+01 0.277E+01 0.379E+01
   -.704E+02 0.970E+02 -.430E+02   0.757E+02 -.991E+02 0.444E+02   -.529E+01 0.207E+01 -.132E+01
   0.704E+02 -.970E+02 0.430E+02   -.757E+02 0.991E+02 -.444E+02   0.529E+01 -.207E+01 0.132E+01
   -.669E+02 -.925E+02 0.563E+02   0.721E+02 0.950E+02 -.573E+02   -.521E+01 -.242E+01 0.104E+01
   0.669E+02 0.925E+02 -.563E+02   -.721E+02 -.950E+02 0.573E+02   0.521E+01 0.242E+01 -.104E+01
   -.576E+02 -.354E+02 0.518E+02   0.630E+02 0.333E+02 -.509E+02   -.540E+01 0.210E+01 -.977E+00
   0.576E+02 0.354E+02 -.518E+02   -.630E+02 -.333E+02 0.509E+02   0.540E+01 -.210E+01 0.977E+00
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   -.160E+02 -.396E+03 0.361E+02   0.101E+02 0.396E+03 -.847E+01   0.585E+01 0.228E+00 -.277E+02
   0.160E+02 0.396E+03 -.361E+02   -.101E+02 -.396E+03 0.847E+01   -.585E+01 -.229E+00 0.277E+02
   -.281E+02 0.254E+03 -.304E+03   0.218E+02 -.232E+03 0.320E+03   0.631E+01 -.228E+02 -.157E+02
   0.281E+02 -.254E+03 0.304E+03   -.218E+02 0.232E+03 -.320E+03   -.631E+01 0.228E+02 0.157E+02
   -.130E+03 -.312E+03 0.159E+03   0.155E+03 0.302E+03 -.147E+03   -.249E+02 0.957E+01 -.121E+02
   0.130E+03 0.312E+03 -.159E+03   -.155E+03 -.302E+03 0.147E+03   0.249E+02 -.957E+01 0.121E+02
   0.142E+03 -.304E+03 0.163E+03   -.166E+03 0.288E+03 -.162E+03   0.244E+02 0.162E+02 -.136E+01
   -.142E+03 0.304E+03 -.163E+03   0.166E+03 -.288E+03 0.162E+03   -.244E+02 -.162E+02 0.136E+01
 -----------------------------------------------------------------------------------------------
   -.199E-03 -.174E-02 0.459E-02   0.568E-13 -.796E-12 -.909E-12   0.153E-03 0.189E-02 -.463E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.66305      0.49391     -0.35053         0.001149     -0.019432      0.012773
      7.78042     14.29852     10.34793        -0.001273      0.019287     -0.012984
      4.69577     14.67927     -5.88435         0.001794     -0.018700     -0.014562
      5.74766      0.11314     15.88171        -0.001351      0.018770      0.014510
     10.29722      1.63143      0.77171         0.005245     -0.001686     -0.022993
      0.14626     13.16100      9.22566        -0.005280      0.001659      0.023092
      7.97210      2.46950     -1.56804        -0.000024      0.011752     -0.005654
      2.47134     12.32293     11.56542         0.000068     -0.011835      0.005635
     10.27661      1.91642      4.09606        -0.003786      0.003480     -0.003490
      0.16685     12.87601      5.90133         0.003791     -0.003429      0.003483
      4.91603      2.57648      3.93419        -0.001779     -0.006942      0.002534
      5.52742     12.21594      6.06318         0.002042      0.007085     -0.002577
      4.32833      0.22245      5.14607        -0.003366     -0.001343      0.004524
      6.11519     14.56997      4.85129         0.002957      0.001468     -0.004453
      9.60003      4.23025      2.86310        -0.000515      0.003735      0.001698
      0.84343     10.56219      7.13426         0.000114     -0.003854     -0.001644
      3.75609      3.47835      9.56576         0.006512     -0.004740     -0.004324
      6.68736     11.31408      0.43160        -0.006639      0.004967      0.004340
      1.38804      8.78855      1.93743        -0.005358      0.000994      0.007306
      9.05540      6.00387      8.05989         0.005254     -0.001230     -0.007165
      4.59579      2.44768     10.75603         0.000233      0.007783     -0.009108
      5.84765     12.34476     -0.75869         0.000203     -0.007787      0.009970
      0.60085      7.19816      2.12219        -0.001032      0.011313     -0.000785
      9.84261      7.59421      7.87516         0.001144     -0.011016      0.000851
      4.87234      2.21289      9.00165         0.005599     -0.004387     -0.005349
      5.57109     12.57956      0.99571        -0.005360      0.004256      0.005193
      0.30222      8.49936      3.31675        -0.004936      0.001435      0.006829
     10.14124      6.29303      6.68060         0.004676     -0.001305     -0.006959
      4.27048      0.08030     10.87377         0.003139     -0.011607      0.003357
      6.17297     14.71214     -0.87637        -0.003154      0.011694     -0.003357
      0.99790      5.76867      3.99533        -0.002590     -0.009050      0.008339
      9.44557      9.02376      6.00205         0.002501      0.008946     -0.008444
      7.84979      0.85990      7.53683        -0.006145      0.001147     -0.001282
      2.59368     13.93254      2.46055         0.005881     -0.001335      0.001371
      2.40086      5.93669      5.06188        -0.005176     -0.000904      0.001730
      8.04260      8.85574      4.93549         0.005399      0.000869     -0.001650
      6.47751      0.36907      8.57199         0.003250      0.012667      0.003099
      3.96595     14.42338      1.42540        -0.003405     -0.012612     -0.002754
      0.99829      7.02597      5.26722         0.004848     -0.004757      0.011983
      9.44517      7.76646      4.73015        -0.004742      0.004656     -0.012050
      1.46713     11.94038     -3.25403         0.000505     -0.004984      0.003308
      8.97632      2.85201     13.25142        -0.000873      0.005096     -0.003449
      6.94348      5.25945      0.06569         0.001679      0.006954     -0.001984
      3.49997      9.53298      9.93164        -0.001269     -0.006542      0.002016
      2.93252      1.03038     14.58425         0.003738     -0.003374      0.003809
      7.51094     13.76208     -4.58687        -0.003402      0.003282     -0.003633
      2.36605      3.29771      1.08362        -0.001538     -0.003497     -0.002672
      8.07742     11.49473      8.91381         0.001417      0.003151      0.002597
      1.17205     11.54641      2.36503         0.007892      0.013041      0.007319
      9.27140      3.24603      7.63238        -0.007826     -0.013120     -0.007491
      3.89758      4.69533      7.05655        -0.007295      0.001882     -0.014249
      6.54590     10.09707      2.94083         0.007172     -0.001577      0.014343
      1.32204     12.96883      1.30495         0.007597     -0.011599     -0.013594
      9.12142      1.82360      8.69246        -0.007653      0.011653      0.013576
      3.68598      6.37034      6.49194        -0.006844      0.003431      0.017337
      6.75751      8.42210      3.50544         0.006784     -0.003798     -0.017054
      1.40246     11.35366      0.59106         0.011178     -0.017845      0.011319
      9.04099      3.43879      9.40632        -0.011082      0.017741     -0.011214
      3.64442      6.03779      8.22748        -0.008211     -0.020123      0.008807
      6.79906      8.75465      1.76992         0.008175      0.019906     -0.009082
      0.34121      4.90672      9.86354         0.002427      0.014325      0.003407
     10.10225      9.88573      0.13386        -0.002474     -0.014449     -0.003343
      4.76223      9.46100      0.54171        -0.005057      0.006243     -0.012366
      5.68125      5.33144      9.45569         0.005280     -0.006279      0.012046
      1.94376      4.35828      9.31473        -0.010223     -0.001053     -0.005675
      8.49969     10.43416      0.68266         0.010322      0.001021      0.005748
      3.16856      9.55085      1.33082         0.009423      0.005006      0.003953
      7.27493      5.24160      8.66657        -0.009524     -0.005045     -0.004055
      0.67532      4.69870      8.11676         0.000773      0.000115     -0.007628
      9.76813     10.09373      1.88065        -0.000812     -0.000141      0.007594
      6.03683      4.02427      8.28491         0.002137     -0.009165     -0.004626
      4.40663     10.76816      1.71249        -0.001926      0.009522      0.004669
      2.73123      0.66978      3.72506        -0.003357     -0.003273     -0.002210
      7.71227     14.12266      6.27232         0.002696      0.003433      0.001737
      8.03904      2.76053      2.44738        -0.001134      0.006731     -0.001073
      2.40440     12.03190      7.54996         0.001754     -0.005647      0.001661
      1.39244      1.12719      3.52292         0.002119     -0.003478      0.014161
      9.05104     13.66525      6.47447        -0.001943      0.003525     -0.014311
      6.71718      2.29536      2.72793         0.005614      0.017859      0.002432
      3.72626     12.49709      7.26942        -0.005324     -0.018375     -0.002868
      0.59907      1.53712      4.58769         0.014609      0.011332     -0.011211
      9.84440     13.25534      5.40970        -0.014113     -0.011653      0.010808
      5.91961      2.91545      3.68219         0.012263     -0.009212     -0.001056
      4.52384     11.87699      6.31517        -0.012530      0.009110      0.001200
      1.18544      1.50990      5.86675         0.003792     -0.008070     -0.000992
      9.25805     13.28256      4.13063        -0.004156      0.008556      0.001156
      6.48475      4.00086      4.37751         0.000977      0.002061     -0.009302
      3.95871     10.79157      5.61986        -0.001199     -0.001746      0.009289
      2.53078      1.00807      6.07479        -0.008618      0.010041     -0.015595
      7.91271     13.78441      3.92257         0.008985     -0.010887      0.015463
      7.81170      4.49650      4.06340        -0.011234     -0.026292      0.001640
      2.63174     10.29596      5.93396         0.011512      0.025663     -0.002042
      3.31259      0.58416      4.98496         0.001036     -0.006191     -0.003302
      7.13092     14.20827      5.01241        -0.001305      0.006583      0.003717
      8.59813      3.86228      3.08488         0.001445      0.004200     -0.015935
      1.84531     10.93017      6.91247        -0.001377     -0.004470      0.015717
      2.34897      1.45008      8.33619         0.012308      0.007023     -0.006908
      8.09449     13.34236      1.66117        -0.012223     -0.007308      0.007729
      2.83693      8.69125      4.28341        -0.014044      0.008845     -0.005365
      7.60651      6.10119      5.71397         0.014306     -0.008702      0.005132
      1.05514      2.04780      8.10735         0.007690     -0.004382      0.000661
      9.38832     12.74464      1.89004        -0.007150      0.004488     -0.000289
      6.33449      5.53531      6.09471         0.004681     -0.003403     -0.001976
      4.10897      9.25712      3.90267        -0.005017      0.003516      0.002182
      0.34054      2.83235      9.19653         0.014546     -0.007304     -0.014415
     10.10292     11.96007      0.80087        -0.014641      0.007701      0.014570
      4.81627      8.82978      2.62635        -0.009066      0.004506      0.013094
      5.62717      5.96265      7.37103         0.009714     -0.004935     -0.013206
      0.70480      2.31307     10.57336         0.009638      0.009366      0.000849
      9.73866     12.47935     -0.57596        -0.009897     -0.009531     -0.000822
      4.49034      7.39146      2.27585        -0.007137      0.008233     -0.009570
      5.95306      7.40097      7.72148         0.007795     -0.007408      0.010586
      1.99303      1.71320     10.82710         0.006364     -0.003919      0.005719
      8.45042     13.07921     -0.82971        -0.005957      0.004203     -0.005865
      3.22482      6.80324      2.64453        -0.004735     -0.008024      0.002143
      7.21862      7.98919      7.35283         0.004013      0.007614     -0.002138
      2.99386      1.40469      9.72085        -0.020614     -0.001578      0.007780
      7.44959     13.38774      0.27652         0.020541      0.001727     -0.007459
      2.21619      7.50736      3.54296         0.019789     -0.008556      0.001602
      8.22726      7.28508      6.45441        -0.019895      0.008299     -0.002092
      4.12491      2.46439      9.76421        -0.011883     -0.010119     -0.004178
      6.31854     12.32805      0.23316         0.011244      0.009952      0.003501
      1.05436      8.03812      2.66484         0.004778      0.009595     -0.000386
      9.38908      6.75429      7.33248        -0.004341     -0.009803      0.000935
      3.35407     14.70263      2.28955         0.002795      0.011345     -0.002974
      7.08938      0.08982      7.70785        -0.002168     -0.011599      0.002271
      1.61578      6.49237      4.53708        -0.000261      0.000727     -0.000645
      8.82769      8.30006      5.46029        -0.000191     -0.000368      0.000730
      1.51461      1.68003     13.08251        -0.024999      0.004275      0.006217
      8.92887     13.11242     -3.08512         0.024802     -0.004455     -0.006200
      3.73977      4.94460      1.38105         0.026006     -0.004410     -0.011390
      6.70367      9.84780      8.61634        -0.025210      0.004948      0.011500
      0.19121      2.21193     12.81777         0.000753      0.005789      0.007126
     10.25225     12.58048     -2.82037        -0.000870     -0.005652     -0.007420
      5.04247      5.50437      1.07402        -0.006502     -0.008182     -0.009767
      5.40098      9.28805      8.92338         0.006340      0.008114      0.009379
      0.47611     12.32849     -3.48649        -0.001037      0.000901     -0.009646
      9.96733      2.46391     13.48388         0.001545     -0.001045      0.009370
      5.96812      4.81843      0.26787         0.004185     -0.007250     -0.002498
      4.47534      9.97404      9.72950        -0.005357      0.005342      0.002171
      0.04139     12.59301     -4.77969        -0.010005      0.002475      0.009169
     10.40205      2.19940     14.77707         0.010158     -0.002521     -0.008874
      5.56215      3.59176     -0.24344        -0.006090      0.002570      0.005461
      4.88129     11.20068     10.24081         0.006767     -0.002370     -0.005492
      1.01996      1.68502     15.40420         0.009295     -0.002157     -0.000439
      9.42349     13.10741     -5.40682        -0.008993      0.002144      0.000197
      4.27074      3.05325      0.04823        -0.008877     -0.001671      0.003731
      6.17272     11.73916      9.94916         0.008946      0.001829     -0.003695
      1.93399      1.41981     14.39379        -0.003994      0.004659      0.010276
      8.50948     13.37265     -4.39640         0.003716     -0.004643     -0.010353
      3.34902      3.70609      0.85508         0.003076     -0.009079     -0.004014
      7.09446     11.08630      9.14233        -0.003766      0.009430      0.004208
      0.92649     11.94926      1.37672        -0.019597     -0.011872     -0.001277
      9.51697      2.84317      8.62068         0.019528      0.011845      0.001356
      4.11450      5.74460      7.28320         0.016729     -0.002297      0.006155
      6.32896      9.04781      2.71419        -0.017023      0.002388     -0.006321
      0.86629      4.29459      9.11825        -0.003855      0.003811     -0.010535
      9.57716     10.49784      0.87916         0.003887     -0.003798      0.010359
      4.24412      9.70943      1.47760         0.006081      0.004877     -0.000747
      6.19937      5.08301      8.51979        -0.006723     -0.004871      0.000869
      3.23514      0.37597      2.48239        -0.009194      0.001032     -0.003690
      7.20834     14.41647      7.51498         0.008662     -0.001031      0.003706
      8.55336      1.92155      1.49044        -0.009623     -0.000414      0.000447
      1.89010     12.87087      8.50691         0.009581      0.000895      0.000018
      2.27057      0.61967      1.58354         0.000967      0.007015      0.007757
      8.17289     14.17275      8.41383        -0.000678     -0.006951     -0.007256
      7.61020      1.01658      1.19251         0.001453      0.004117      0.009745
      2.83326     13.77585      8.80486        -0.001407     -0.004470     -0.010103
      1.15114      1.08309      2.16932         0.000801      0.005346      0.008738
      9.29234     13.70934      7.82806        -0.001232     -0.005247     -0.008382
      6.49561      1.20147      1.92372        -0.000626      0.004391      0.011037
      3.94785     13.59096      8.07363         0.000165     -0.004218     -0.010704
      3.05486      0.96107      7.33624        -0.016984     -0.001462     -0.002727
      7.38859     13.83135      2.66113         0.017312      0.001790      0.002809
      2.12947      9.21556      5.26414         0.016366      0.003451      0.003290
      8.31396      5.57689      4.73323        -0.016128     -0.003394     -0.003483
      0.48790      2.02891      6.91978         0.004745     -0.005397     -0.014090
      9.95559     12.76355      3.07762        -0.005210      0.005125      0.012779
      5.78558      4.55255      5.41256         0.005165     -0.009945     -0.009532
      4.65789     10.23989      4.58481        -0.005503      0.009501      0.009522
     -0.08552     12.26127     -1.16926        -0.011929      0.009818      0.000358
     10.52897      2.53113     11.16666         0.012050     -0.009764     -0.000471
      5.36843      6.74487      1.54013        -0.011861     -0.002016      0.008517
      5.07499      8.04755      8.45726         0.012408      0.002058     -0.008998
      2.37431      1.42437     12.05255        -0.012365      0.011188      0.013162
      8.06917     13.36806     -2.05516         0.012044     -0.011029     -0.013244
      2.87188      5.62009      2.19068         0.010126     -0.005385     -0.016483
      7.57156      9.17232      7.80670        -0.010045      0.005573      0.016673
      0.65525     12.47199     -6.00302        -0.010172      0.001136     -0.006815
      9.78819      2.32042     16.00040         0.010488     -0.001171      0.006839
      6.19217      2.67280     -1.04763        -0.009201     -0.005334     -0.001008
      4.25127     12.11962     11.04500         0.008822      0.005371      0.001087
     10.64334      1.79648     -1.12673        -0.007736      0.013787     -0.014843
     -0.19988     12.99595     11.12410         0.007831     -0.013969      0.015224
      5.07843     13.03687     -6.83744        -0.008201     -0.020862      0.003155
      5.36500      1.75553     16.83483         0.008940      0.021379     -0.003280
      1.13359      1.52007     16.75892         0.007608      0.001356     -0.004619
      9.30988     13.27236     -6.76155        -0.008144     -0.001140      0.004901
      4.18428      1.84181     -0.58452        -0.007656      0.005184     -0.000513
      6.25917     12.95060     10.58192         0.007572     -0.005230      0.000544
 -----------------------------------------------------------------------------------
    total drift:                               -0.000046      0.000146     -0.000041


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1395.70482952 eV

  energy  without entropy=    -1395.70482952  energy(sigma->0) =    -1395.70482952
 


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


    POTLOK:  cpu time    0.1711: real time    0.1714


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


 stress matrix after NEB project (eV)
     -0.51036      0.00606     -0.05883
      0.00606      0.08470      0.42951
     -0.05883      0.42951      0.63623
  FORCES: max atom, RMS     0.028731    0.014659
  FORCE total and by dimension    0.207311    0.026292
  Stress total and by dimension    1.023906    0.636235
 writing wavefunctions
     LOOP+:  cpu time  428.7697: real time  429.1683
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.346   0.426   9.226   9.997
  2        0.346   0.426   9.226   9.997
  3        0.392   0.407   9.264  10.064
  4        0.392   0.407   9.264  10.064
  5        0.392   0.407   9.264  10.064
  6        0.393   0.407   9.264  10.064
  7        0.454   0.296   9.268  10.018
  8        0.454   0.296   9.268  10.018
  9        0.635   0.048   0.000   0.683
 10        0.635   0.048   0.000   0.683
 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        0.635   0.047   0.000   0.682
 17        0.648   0.044   0.000   0.692
 18        0.648   0.044   0.000   0.692
 19        0.648   0.044   0.000   0.692
 20        0.648   0.044   0.000   0.692
 21        0.642   0.044   0.000   0.686
 22        0.642   0.044   0.000   0.686
 23        0.642   0.044   0.000   0.686
 24        0.642   0.044   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        0.644   0.045   0.000   0.689
 30        0.644   0.045   0.000   0.689
 31        0.644   0.045   0.000   0.689
 32        0.644   0.045   0.000   0.689
 33        0.646   0.045   0.000   0.691
 34        0.646   0.045   0.000   0.691
 35        0.646   0.045   0.000   0.691
 36        0.646   0.045   0.000   0.691
 37        0.643   0.046   0.000   0.688
 38        0.643   0.046   0.000   0.688
 39        0.643   0.046   0.000   0.688
 40        0.643   0.046   0.000   0.688
 41        0.636   0.047   0.000   0.682
 42        0.636   0.047   0.000   0.682
 43        0.636   0.047   0.000   0.683
 44        0.636   0.047   0.000   0.683
 45        0.635   0.048   0.000   0.683
 46        0.635   0.048   0.000   0.683
 47        0.635   0.048   0.000   0.683
 48        0.635   0.048   0.000   0.683
 49        0.643   0.045   0.000   0.689
 50        0.643   0.045   0.000   0.689
 51        0.643   0.045   0.000   0.689
 52        0.643   0.045   0.000   0.689
 53        0.646   0.044   0.000   0.691
 54        0.646   0.044   0.000   0.691
 55        0.646   0.044   0.000   0.691
 56        0.646   0.044   0.000   0.691
 57        0.644   0.045   0.000   0.689
 58        0.644   0.045   0.000   0.689
 59        0.644   0.045   0.000   0.689
 60        0.644   0.045   0.000   0.689
 61        0.642   0.044   0.000   0.686
 62        0.642   0.044   0.000   0.686
 63        0.642   0.044   0.000   0.686
 64        0.642   0.044   0.000   0.686
 65        0.647   0.044   0.000   0.691
 66        0.647   0.044   0.000   0.691
 67        0.647   0.044   0.000   0.691
 68        0.647   0.044   0.000   0.691
 69        0.643   0.045   0.000   0.687
 70        0.643   0.045   0.000   0.687
 71        0.643   0.045   0.000   0.688
 72        0.643   0.045   0.000   0.688
 73        0.872   1.795   0.000   2.667
 74        0.872   1.795   0.000   2.667
 75        0.872   1.795   0.000   2.667
 76        0.872   1.795   0.000   2.667
 77        0.871   1.790   0.000   2.661
 78        0.871   1.790   0.000   2.662
 79        0.871   1.790   0.000   2.661
 80        0.871   1.790   0.000   2.661
 81        0.868   1.781   0.000   2.650
 82        0.868   1.781   0.000   2.650
 83        0.868   1.781   0.000   2.649
 84        0.868   1.781   0.000   2.649
 85        0.862   1.761   0.000   2.622
 86        0.862   1.761   0.000   2.622
 87        0.862   1.761   0.000   2.622
 88        0.862   1.761   0.000   2.622
 89        0.861   1.760   0.000   2.621
 90        0.861   1.760   0.000   2.621
 91        0.861   1.760   0.000   2.621
 92        0.861   1.760   0.000   2.621
 93        0.867   1.782   0.000   2.649
 94        0.867   1.782   0.000   2.649
 95        0.867   1.782   0.000   2.649
 96        0.867   1.782   0.000   2.649
 97        0.866   1.739   0.000   2.605
 98        0.866   1.739   0.000   2.605
 99        0.866   1.739   0.000   2.605
100        0.866   1.739   0.000   2.605
101        0.868   1.744   0.000   2.611
102        0.868   1.744   0.000   2.611
103        0.868   1.744   0.000   2.612
104        0.868   1.744   0.000   2.612
105        0.826   1.742   0.000   2.568
106        0.826   1.742   0.000   2.568
107        0.826   1.742   0.000   2.568
108        0.826   1.742   0.000   2.568
109        0.869   1.746   0.000   2.615
110        0.869   1.746   0.000   2.615
111        0.869   1.746   0.000   2.615
112        0.869   1.746   0.000   2.615
113        0.868   1.743   0.000   2.611
114        0.868   1.743   0.000   2.611
115        0.868   1.743   0.000   2.611
116        0.868   1.743   0.000   2.611
117        0.823   1.732   0.000   2.555
118        0.823   1.732   0.000   2.555
119        0.823   1.732   0.000   2.556
120        0.823   1.732   0.000   2.556
121        0.846   1.776   0.000   2.622
122        0.846   1.776   0.000   2.622
123        0.846   1.777   0.000   2.622
124        0.846   1.777   0.000   2.622
125        0.844   1.790   0.000   2.634
126        0.844   1.790   0.000   2.634
127        0.844   1.790   0.000   2.634
128        0.844   1.790   0.000   2.634
129        0.863   1.766   0.000   2.628
130        0.863   1.766   0.000   2.628
131        0.863   1.766   0.000   2.628
132        0.863   1.766   0.000   2.628
133        0.862   1.762   0.000   2.624
134        0.862   1.762   0.000   2.624
135        0.862   1.762   0.000   2.624
136        0.862   1.762   0.000   2.624
137        0.867   1.782   0.000   2.649
138        0.867   1.782   0.000   2.649
139        0.867   1.782   0.000   2.649
140        0.867   1.782   0.000   2.650
141        0.870   1.792   0.000   2.662
142        0.870   1.792   0.000   2.662
143        0.870   1.792   0.000   2.662
144        0.871   1.792   0.000   2.663
145        0.874   1.799   0.000   2.673
146        0.874   1.799   0.000   2.673
147        0.874   1.799   0.000   2.673
148        0.874   1.799   0.000   2.673
149        0.871   1.786   0.000   2.657
150        0.871   1.786   0.000   2.657
151        0.871   1.786   0.000   2.657
152        0.871   1.786   0.000   2.657
153        0.844   1.796   0.000   2.640
154        0.844   1.796   0.000   2.640
155        0.844   1.796   0.000   2.640
156        0.844   1.796   0.000   2.640
157        0.846   1.775   0.000   2.620
158        0.846   1.775   0.000   2.620
159        0.846   1.775   0.000   2.620
160        0.846   1.775   0.000   2.620
161        1.243   2.618   0.000   3.861
162        1.243   2.618   0.000   3.861
163        1.243   2.619   0.000   3.862
164        1.243   2.619   0.000   3.862
165        1.257   2.537   0.000   3.794
166        1.257   2.537   0.000   3.794
167        1.257   2.537   0.000   3.794
168        1.257   2.537   0.000   3.794
169        1.240   2.613   0.000   3.854
170        1.240   2.613   0.000   3.854
171        1.240   2.613   0.000   3.854
172        1.240   2.613   0.000   3.854
173        1.265   2.625   0.000   3.890
174        1.265   2.625   0.000   3.890
175        1.265   2.625   0.000   3.890
176        1.265   2.625   0.000   3.890
177        1.266   2.628   0.000   3.894
178        1.266   2.628   0.000   3.894
179        1.266   2.628   0.000   3.894
180        1.266   2.628   0.000   3.894
181        1.267   2.629   0.000   3.896
182        1.267   2.629   0.000   3.896
183        1.267   2.630   0.000   3.896
184        1.267   2.630   0.000   3.896
185        1.266   2.628   0.000   3.894
186        1.266   2.628   0.000   3.894
187        1.266   2.628   0.000   3.894
188        1.266   2.628   0.000   3.894
189        1.237   2.622   0.000   3.859
190        1.237   2.622   0.000   3.859
191        1.237   2.622   0.000   3.859
192        1.237   2.622   0.000   3.859
193        1.256   2.546   0.000   3.802
194        1.256   2.546   0.000   3.802
195        1.256   2.546   0.000   3.802
196        1.256   2.546   0.000   3.802
197        1.253   2.607   0.000   3.859
198        1.253   2.607   0.000   3.859
199        1.252   2.607   0.000   3.860
200        1.252   2.607   0.000   3.860
------------------------------------------------
tot      170.090 265.944  74.043 510.077
 

 total amount of memory used by VASP on root node   122829. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33379. kBytes
   fftplans  :       8686. kBytes
   grid      :      15878. kBytes
   one-center:        311. kBytes
   wavefun   :      34575. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      479.502
                            User time (sec):      477.105
                          System time (sec):        2.397
                         Elapsed time (sec):      481.641
  
                   Maximum memory used (kb):      602732.
                   Average memory used (kb):           0.
  
                          Minor page faults:       305894
                          Major page faults:           12
                 Voluntary context switches:        14112
