 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.03.21  07:26:11
 running on   72 total cores
 distrk:  each k-point on   72 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  24 cores,    3 groups


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


 INCAR:
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Cu 22Jun2005                  
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Cu 22Jun2005                  :
 energy of atom  1       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Cu  H  C  N  O                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

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


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.000- 133 1.97 126 1.98 160 2.22 144 2.23 140 2.23 156 2.23
   2  0.001  0.000  1.000- 132 1.97 127 1.98 158 2.21 142 2.22 138 2.23 154 2.23
   3  1.000  0.500  0.500- 128 1.97 131 1.97 146 2.20 150 2.20 134 2.23 162 2.24
   4  0.499  1.000  0.500- 130 1.97 129 1.97 152 2.17 136 2.21 148 2.24 164 2.25
   5  0.834  0.666  0.206- 110 1.96 124 1.96 163 1.97 135 1.97
   6  0.666  0.834  0.206- 111 1.96 125 1.96 165 1.96 137 1.98
   7  0.835  0.834  0.706- 122 1.97 112 1.97 139 1.98 159 1.98
   8  0.666  0.666  0.706- 123 1.96 113 1.96 141 1.97 161 1.97
   9  0.165  0.166  0.295- 120 1.96 114 1.96 155 1.97 143 1.97
  10  0.334  0.334  0.295- 115 1.96 121 1.96 157 1.97 145 1.97
  11  0.171  0.328  0.784- 116 1.98 147 1.98 151 1.99 118 1.99 166 2.08
  12  0.329  0.169  0.786- 149 1.95 119 1.96 117 2.00 153 2.01 166 2.13
  13  0.799  0.477  0.122-  63 1.10
  14  0.688  0.414  0.108-  63 1.10
  15  0.745  0.465  0.012-  63 1.10
  16  0.701  0.023  0.122-  66 1.10
  17  0.812  0.086  0.108-  66 1.10
  18  0.755  0.036  0.012-  66 1.10
  19  0.024  0.798  0.622-  69 1.10
  20  0.087  0.688  0.608-  69 1.10
  21  0.037  0.745  0.512-  69 1.10
  22  0.476  0.701  0.622-  72 1.10
  23  0.413  0.812  0.608-  72 1.10
  24  0.463  0.755  0.512-  72 1.10
  25  0.201  0.977  0.378-  75 1.10
  26  0.312  0.914  0.393-  75 1.10
  27  0.254  0.965  0.488-  75 1.10
  28  0.299  0.523  0.378-  78 1.10
  29  0.188  0.587  0.392-  78 1.10
  30  0.245  0.536  0.488-  78 1.10
  31  0.977  0.299  0.877-  81 1.09
  32  0.914  0.188  0.892-  81 1.10
  33  0.965  0.245  0.987-  81 1.10
  34  0.524  0.201  0.879-  84 1.10
  35  0.587  0.312  0.893-  84 1.10
  36  0.537  0.254  0.989-  84 1.10
  37  0.200  0.521  0.878-  87 1.10
  38  0.311  0.585  0.892-  87 1.10
  39  0.254  0.535  0.988-  87 1.10
  40  0.300  0.977  0.879-  90 1.09
  41  0.189  0.913  0.893-  90 1.10
  42  0.246  0.964  0.989-  90 1.10
  43  0.976  0.202  0.378-  93 1.10
  44  0.913  0.313  0.393-  93 1.10
  45  0.964  0.255  0.488-  93 1.10
  46  0.524  0.298  0.377-  96 1.10
  47  0.587  0.188  0.392-  96 1.10
  48  0.537  0.245  0.487-  96 1.10
  49  0.799  0.022  0.622-  99 1.10
  50  0.689  0.086  0.608-  99 1.10
  51  0.746  0.036  0.512-  99 1.10
  52  0.701  0.477  0.622- 102 1.10
  53  0.811  0.413  0.608- 102 1.10
  54  0.754  0.464  0.512- 102 1.10
  55  0.024  0.701  0.123- 105 1.10
  56  0.087  0.812  0.108- 105 1.10
  57  0.036  0.755  0.013- 105 1.10
  58  0.476  0.799  0.122- 108 1.10
  59  0.413  0.688  0.108- 108 1.10
  60  0.463  0.745  0.013- 108 1.10
  61  0.292  0.293  0.659- 166 0.97
  62  0.677  0.566  0.099- 110 1.34 126 1.36  63 1.48
  63  0.731  0.475  0.085-  13 1.10  14 1.10  15 1.10  62 1.48
  64  0.879  0.542  0.342- 134 1.25 135 1.28 106 1.55
  65  0.823  0.934  0.099- 111 1.34 127 1.36  66 1.48
  66  0.769  0.025  0.084-  16 1.10  17 1.10  18 1.10  65 1.48
  67  0.619  0.958  0.343- 136 1.25 137 1.28 109 1.54
  68  0.934  0.677  0.599- 112 1.33 128 1.36  69 1.48
  69  0.026  0.731  0.584-  19 1.10  20 1.10  21 1.10  68 1.48
  70  0.959  0.879  0.843- 138 1.25 139 1.28 100 1.55
  71  0.566  0.823  0.599- 113 1.33 129 1.36  72 1.48
  72  0.474  0.769  0.585-  22 1.10  23 1.10  24 1.10  71 1.48
  73  0.541  0.620  0.843- 140 1.25 141 1.28 103 1.55
  74  0.323  0.066  0.401- 114 1.33 130 1.36  75 1.48
  75  0.269  0.975  0.416-  25 1.10  26 1.10  27 1.10  74 1.48
  76  0.120  0.042  0.158- 142 1.25 143 1.28  94 1.55
  77  0.177  0.434  0.401- 115 1.34 131 1.36  78 1.48
  78  0.231  0.525  0.415-  28 1.10  29 1.10  30 1.10  77 1.48
  79  0.380  0.458  0.158- 144 1.25 145 1.28  97 1.55
  80  0.067  0.177  0.900- 116 1.33 132 1.37  81 1.48
  81  0.976  0.231  0.915-  31 1.09  32 1.10  33 1.10  80 1.48
  82  0.039  0.382  0.658- 146 1.25 147 1.28  88 1.55
  83  0.434  0.322  0.903- 117 1.33 133 1.37  84 1.48
  84  0.526  0.269  0.917-  34 1.10  35 1.10  36 1.10  83 1.48
  85  0.459  0.120  0.658- 148 1.25 149 1.28  91 1.54
  86  0.323  0.433  0.902- 118 1.33 133 1.37  87 1.48
  87  0.268  0.524  0.916-  37 1.10  38 1.10  39 1.10  86 1.48
  88  0.119  0.460  0.657- 150 1.25 151 1.28  82 1.55
  89  0.178  0.066  0.901- 119 1.34 132 1.37  90 1.48
  90  0.232  0.975  0.916-  40 1.09  41 1.10  42 1.10  89 1.48
  91  0.383  0.039  0.659- 152 1.26 153 1.28  85 1.54
  92  0.066  0.323  0.401- 120 1.33 131 1.36  93 1.48
  93  0.974  0.270  0.416-  43 1.10  44 1.10  45 1.10  92 1.48
  94  0.041  0.120  0.158- 154 1.25 155 1.28  76 1.55
  95  0.434  0.177  0.401- 121 1.34 130 1.36  96 1.48
  96  0.526  0.231  0.415-  46 1.10  47 1.10  48 1.10  95 1.48
  97  0.459  0.380  0.159- 156 1.25 157 1.28  79 1.55
  98  0.677  0.934  0.599- 122 1.33 129 1.36  99 1.48
  99  0.731  0.025  0.584-  49 1.10  50 1.10  51 1.10  98 1.48
 100  0.880  0.958  0.843- 158 1.25 159 1.28  70 1.55
 101  0.823  0.566  0.599- 123 1.33 128 1.36 102 1.48
 102  0.769  0.475  0.584-  52 1.10  53 1.10  54 1.10 101 1.48
 103  0.620  0.541  0.843- 160 1.25 161 1.28  73 1.55
 104  0.934  0.823  0.099- 124 1.34 127 1.36 105 1.48
 105  0.025  0.769  0.085-  55 1.10  56 1.10  57 1.10 104 1.48
 106  0.958  0.621  0.342- 162 1.25 163 1.28  64 1.55
 107  0.566  0.677  0.099- 125 1.34 126 1.36 108 1.48
 108  0.474  0.731  0.085-  58 1.10  59 1.10  60 1.10 107 1.48
 109  0.541  0.879  0.342- 164 1.25 165 1.28  67 1.54
 110  0.712  0.643  0.142-  62 1.34 125 1.36   5 1.96
 111  0.788  0.857  0.142-  65 1.34 124 1.36   6 1.96
 112  0.858  0.712  0.642-  68 1.33 123 1.37   7 1.97
 113  0.642  0.788  0.642-  71 1.33 122 1.37   8 1.96
 114  0.288  0.143  0.358-  74 1.33 121 1.36   9 1.96
 115  0.212  0.357  0.358-  77 1.34 120 1.36  10 1.96
 116  0.143  0.211  0.856-  80 1.33 119 1.36  11 1.98
 117  0.357  0.286  0.860-  83 1.33 118 1.36  12 2.00
 118  0.288  0.356  0.859-  86 1.33 117 1.36  11 1.99
 119  0.212  0.142  0.856-  89 1.34 116 1.36  12 1.96
 120  0.142  0.288  0.358-  92 1.33 115 1.36   9 1.96
 121  0.357  0.212  0.358-  95 1.34 114 1.36  10 1.96
 122  0.712  0.858  0.642-  98 1.33 113 1.37   7 1.97
 123  0.788  0.642  0.642- 101 1.33 112 1.37   8 1.96
 124  0.857  0.788  0.142- 104 1.34 111 1.36   5 1.96
 125  0.643  0.712  0.142- 107 1.34 110 1.36   6 1.96
 126  0.585  0.585  0.071-  62 1.36 107 1.36   1 1.98
 127  0.915  0.915  0.071- 104 1.36  65 1.36   2 1.98
 128  0.914  0.585  0.570- 101 1.36  68 1.36   3 1.97
 129  0.585  0.914  0.570-  71 1.36  98 1.36   4 1.97
 130  0.415  0.086  0.429-  95 1.36  74 1.36   4 1.97
 131  0.085  0.415  0.429-  77 1.36  92 1.36   3 1.97
 132  0.087  0.086  0.930-  89 1.37  80 1.37   2 1.97
 133  0.414  0.414  0.931-  86 1.37  83 1.37   1 1.97
 134  0.881  0.477  0.401-  64 1.25   3 2.23
 135  0.816  0.549  0.279-  64 1.28   5 1.97
 136  0.617  0.022  0.402-  67 1.25   4 2.21
 137  0.683  0.951  0.280-  67 1.28   6 1.98
 138  0.024  0.881  0.902-  70 1.25   2 2.23
 139  0.952  0.816  0.780-  70 1.28   7 1.98
 140  0.476  0.619  0.901-  73 1.25   1 2.23
 141  0.549  0.684  0.780-  73 1.28   8 1.97
 142  0.118  0.977  0.100-  76 1.25   2 2.22
 143  0.183  0.049  0.221-  76 1.28   9 1.97
 144  0.382  0.523  0.100-  79 1.25   1 2.23
 145  0.316  0.451  0.221-  79 1.28  10 1.97
 146  0.975  0.384  0.599-  82 1.25   3 2.20
 147  0.044  0.321  0.722-  82 1.28  11 1.98
 148  0.524  0.119  0.600-  85 1.25   4 2.24
 149  0.450  0.184  0.720-  85 1.28  12 1.95
 150  0.118  0.524  0.597-  88 1.25   3 2.20
 151  0.183  0.453  0.719-  88 1.28  11 1.99
 152  0.385  0.976  0.598-  91 1.26   4 2.17
 153  0.323  0.041  0.724-  91 1.28  12 2.01
 154  0.976  0.119  0.099-  94 1.25   2 2.23
 155  0.048  0.184  0.221-  94 1.28   9 1.97
 156  0.524  0.382  0.100-  97 1.25   1 2.23
 157  0.451  0.316  0.221-  97 1.28  10 1.97
 158  0.882  0.023  0.902- 100 1.25   2 2.21
 159  0.817  0.951  0.780- 100 1.28   7 1.98
 160  0.618  0.477  0.902- 103 1.25   1 2.22
 161  0.684  0.549  0.780- 103 1.28   8 1.97
 162  0.023  0.619  0.401- 106 1.25   3 2.24
 163  0.951  0.684  0.279- 106 1.28   5 1.97
 164  0.476  0.880  0.400- 109 1.25   4 2.25
 165  0.549  0.816  0.279- 109 1.28   6 1.96
 166  0.248  0.249  0.690-  61 0.97  11 2.08  12 2.13
 

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      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    429
   number of dos      NEDOS =    301   number of ions     NIONS =    166
   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=  13487
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  112
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  224
   support grid    NGXF=   216 NGYF=  216 NGZF=  224
   ions per type =              12  49  48  24  33
 NGX,Y,Z   is equivalent  to a cutoff of  12.96, 12.93, 12.57 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.92, 25.87, 25.15 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   103 NGY =  103 NGZ =  110
 SYSTEM =  unknown system                          
 POSCAR =  Cu  H  C  N  O                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  25.76 25.81 27.53*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.439E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  63.55  1.00 12.01 14.00 16.00
  Ionic Valenz
   ZVAL   =  11.00  1.00  4.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     691.0000    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 =  0.58E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      17.15       115.75
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.021145  1.929683 14.187288  1.042736
  Thomas-Fermi vector in A             =   2.154753
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           83
 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 :     2847.35
      direct lattice vectors                 reciprocal lattice vectors
    13.852600000  0.000000000  0.000000000     0.072188614 -0.000017261  0.000022064
     0.003319255 13.881699603  0.000000000     0.000000000  0.072037289 -0.000064127
    -0.004522541  0.013181056 14.806993443     0.000000000  0.000000000  0.067535655

  length of vectors
    13.852600000 13.881700000 14.807000000     0.072188620  0.072037317  0.067535655


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2847.35
      direct lattice vectors                 reciprocal lattice vectors
    13.852600000  0.000000000  0.000000000     0.072188614 -0.000017261  0.000022064
     0.003319255 13.881699603  0.000000000     0.000000000  0.072037289 -0.000064127
    -0.004522541  0.013181056 14.806993443     0.000000000  0.000000000  0.067535655

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.49967603  0.49963034  0.00012899
   0.00057831  0.00034936  0.99993763
   0.99966959  0.49965919  0.50005290
   0.49947835  0.99981316  0.50026361
   0.83401666  0.66620576  0.20573522
   0.66589538  0.83415121  0.20586556
   0.83461909  0.83403868  0.70598464
   0.66584202  0.66575090  0.70601098
   0.16529545  0.16595490  0.29466279
   0.33380547  0.33402156  0.29459120
   0.17111711  0.32828284  0.78417743
   0.32894207  0.16930702  0.78603736
   0.79930396  0.47737162  0.12219226
   0.68831671  0.41376226  0.10822589
   0.74529073  0.46450408  0.01243264
   0.70051356  0.02294001  0.12166548
   0.81165207  0.08648986  0.10801450
   0.75490345  0.03590848  0.01208483
   0.02355330  0.79828035  0.62225394
   0.08722888  0.68752306  0.60779996
   0.03657749  0.74513773  0.51224106
   0.47649087  0.70128336  0.62248491
   0.41281167  0.81201761  0.60810995
   0.46333993  0.75467667  0.51248689
   0.20072600  0.97724879  0.37825437
   0.31156637  0.91358782  0.39286571
   0.25429485  0.96504497  0.48824564
   0.29907478  0.52289342  0.37785861
   0.18820047  0.58662720  0.39203705
   0.24521733  0.53574715  0.48774858
   0.97742425  0.29852793  0.87739216
   0.91407386  0.18759360  0.89157803
   0.96464586  0.24462035  0.98731184
   0.52382786  0.20086058  0.87882324
   0.58686682  0.31210034  0.89271060
   0.53746641  0.25430305  0.98865513
   0.20032776  0.52131710  0.87797432
   0.31112507  0.58533342  0.89198054
   0.25384343  0.53510587  0.98785753
   0.30030708  0.97654785  0.87899884
   0.18898008  0.91338050  0.89266873
   0.24554601  0.96415712  0.98858016
   0.97614377  0.20174617  0.37783835
   0.91266678  0.31252845  0.39252736
   0.96405225  0.25501838  0.48792957
   0.52377648  0.29847537  0.37740747
   0.58714890  0.18760576  0.39171828
   0.53663150  0.24484723  0.48738726
   0.79944755  0.02245728  0.62170825
   0.68872063  0.08647784  0.60773107
   0.74568359  0.03576378  0.51194053
   0.70054275  0.47736097  0.62198312
   0.81136805  0.41340810  0.60790937
   0.75416064  0.46408364  0.51211949
   0.02354402  0.70143752  0.12253196
   0.08688790  0.81243093  0.10832989
   0.03634410  0.75524782  0.01264403
   0.47597801  0.79857846  0.12242526
   0.41277287  0.68754932  0.10824952
   0.46328518  0.74492710  0.01257649
   0.29244881  0.29290642  0.65860365
   0.67688294  0.56620618  0.09907210
   0.73114760  0.47537647  0.08471335
   0.87939363  0.54188334  0.34202622
   0.82295577  0.93408774  0.09897418
   0.76880217  0.02495784  0.08442227
   0.61949889  0.95774831  0.34259149
   0.93435540  0.67661447  0.59867522
   0.02557631  0.73051765  0.58443600
   0.95935433  0.87947823  0.84267884
   0.56566252  0.82304878  0.59889403
   0.47444822  0.76912003  0.58468318
   0.54104657  0.62026584  0.84256808
   0.32292093  0.06619956  0.40114626
   0.26875919  0.97538327  0.41593657
   0.11969437  0.04155347  0.15834680
   0.17673238  0.43412934  0.40109696
   0.23102281  0.52493815  0.41546449
   0.37969364  0.45848876  0.15832046
   0.06681169  0.17675652  0.90046234
   0.97564520  0.23062659  0.91502506
   0.03931740  0.38198753  0.65805999
   0.43402636  0.32191828  0.90259377
   0.52570587  0.26867887  0.91651894
   0.45891517  0.11955949  0.65784253
   0.32255768  0.43281526  0.90194272
   0.26830650  0.52377738  0.91568826
   0.11930140  0.45969967  0.65679370
   0.17810926  0.06572787  0.90094590
   0.23201691  0.97486148  0.91614277
   0.38308493  0.03852872  0.65896902
   0.06556821  0.32337499  0.40099768
   0.97443116  0.26952835  0.41562658
   0.04066066  0.12044521  0.15824347
   0.43428283  0.17683390  0.40095108
   0.52557008  0.23060202  0.41514572
   0.45874830  0.37969632  0.15854265
   0.67703735  0.93390934  0.59866779
   0.73131902  0.02475705  0.58417869
   0.88033655  0.95837848  0.84270788
   0.82292631  0.56586656  0.59861849
   0.76857744  0.47505406  0.58434550
   0.62003480  0.54137913  0.84268897
   0.93415140  0.82328560  0.09912951
   0.02534110  0.76938568  0.08490312
   0.95842708  0.62055311  0.34201406
   0.56557625  0.67692956  0.09917408
   0.47428703  0.73066929  0.08484639
   0.54095765  0.87881684  0.34205053
   0.71218749  0.64303124  0.14213284
   0.78761660  0.85738091  0.14230235
   0.85794083  0.71204066  0.64224314
   0.64228883  0.78768985  0.64229582
   0.28761710  0.14285226  0.35792817
   0.21196693  0.35728703  0.35799705
   0.14310095  0.21111089  0.85592866
   0.35728646  0.28648944  0.85953844
   0.28772092  0.35593690  0.85887996
   0.21233491  0.14196644  0.85611843
   0.14233738  0.28796275  0.35790453
   0.35729280  0.21215436  0.35785523
   0.71242351  0.85751643  0.64217561
   0.78775482  0.64227475  0.64219587
   0.85724978  0.78796934  0.14235165
   0.64251610  0.71237932  0.14219970
   0.58518812  0.58549935  0.07085436
   0.91460113  0.91466240  0.07065985
   0.91442364  0.58539565  0.57001916
   0.58543336  0.91434360  0.57027512
   0.41470249  0.08550980  0.42930525
   0.08510707  0.41484562  0.42923028
   0.08669071  0.08560277  0.92997205
   0.41427356  0.41362609  0.93064673
   0.88099766  0.47728936  0.40076265
   0.81577100  0.54945783  0.27929978
   0.61719125  0.02205747  0.40170005
   0.68341832  0.95096835  0.28017504
   0.02396031  0.88121384  0.90160640
   0.95183137  0.81608359  0.78011110
   0.47638809  0.61850198  0.90139231
   0.54858999  0.68369298  0.77986865
   0.11791490  0.97693273  0.09964008
   0.18318928  0.04885319  0.22112254
   0.38159508  0.52313244  0.09957930
   0.31605995  0.45106636  0.22094762
   0.97477395  0.38375409  0.59865833
   0.04435428  0.32074092  0.72232152
   0.52430493  0.11911482  0.59963963
   0.44974627  0.18366583  0.71967750
   0.11758601  0.52385361  0.59718403
   0.18283777  0.45320816  0.71925135
   0.38490782  0.97587483  0.59773242
   0.32313793  0.04070057  0.72429086
   0.97597390  0.11864317  0.09946786
   0.04806170  0.18377266  0.22101043
   0.52368624  0.38157583  0.10006488
   0.45116809  0.31627703  0.22131839
   0.88219628  0.02281096  0.90168001
   0.81665042  0.95111090  0.78022321
   0.61818900  0.47688362  0.90165840
   0.68363388  0.54872873  0.78010435
   0.02312263  0.61871302  0.40070457
   0.95094945  0.68410347  0.27927884
   0.47604925  0.88012936  0.40047225
   0.54912472  0.81563648  0.27913972
   0.24833251  0.24930312  0.68954376
 
 position of ions in cartesian coordinates  (Angst):
   6.92347000  6.93572000  0.00191000
   0.00349000  0.01803000 14.80607000
  13.84742000  6.94271000  7.40428000
   6.92013000 13.88570000  7.40740000
  11.55458000  9.25078000  3.04632000
   9.22622000 11.58215000  3.04825000
  11.56122000 11.58718000 10.45351000
   9.22266000  9.25106000 10.45390000
   2.28899000  2.30762000  4.36307000
   4.62385000  4.64067000  4.36201000
   2.36796000  4.56746000 11.61131000
   4.55371000  2.36063000 11.63885000
  11.07347000  6.62834000  1.80930000
   9.53586000  5.74515000  1.60250000
  10.32570000  6.44827000  0.18409000
   9.70346000  0.32005000  1.80150000
  11.24329000  1.20205000  1.59937000
  10.45744000  0.49863000  0.17894000
   0.32611000 11.08969000  9.21371000
   1.20788000  9.55200000  8.99969000
   0.50685000 10.35053000  7.58475000
   6.60015000  9.74321000  9.21713000
   5.71846000 11.28020000  9.00428000
   6.41865000 10.48295000  7.58839000
   2.78211000 13.57086000  5.60081000
   4.31726000 12.68733000  5.81716000
   3.52364000 13.40290000  7.22945000
   4.14299000  7.26363000  5.59495000
   2.60724000  8.14855000  5.80489000
   3.39647000  7.44351000  7.22209000
  13.53689000  4.15564000 12.99154000
  12.65889000  2.61587000 13.20159000
  13.35920000  3.40876000 14.61912000
   7.25307000  2.79987000 13.01273000
   8.12663000  4.34425000 13.21836000
   7.44168000  3.54319000 14.63901000
   2.77282000  7.24834000 13.00016000
   4.30780000  8.13718000 13.20755000
   3.51370000  7.44120000 14.62720000
   4.15930000 13.56773000 13.01533000
   2.61686000 12.69104000 13.21774000
   3.40018000 13.39717000 14.63790000
  13.52109000  2.80556000  5.59465000
  12.64207000  4.34360000  5.81215000
  13.35327000  3.54652000  7.22477000
   7.25495000  4.14832000  5.58827000
   8.13239000  2.60945000  5.80017000
   7.43235000  3.40532000  7.21674000
  11.07169000  0.31994000  9.20563000
   9.53811000  1.20847000  8.99867000
  10.32746000  0.50321000  7.58030000
   9.70311000  6.63478000  9.20970000
  11.23818000  5.74682000  9.00131000
  10.44631000  6.44902000  7.58295000
   0.32792000  9.73876000  1.81433000
   1.20583000 11.27935000  1.60404000
   0.50591000 10.48429000  0.18722000
   6.59563000 11.08724000  1.81275000
   5.71977000  9.54578000  1.60285000
   6.42012000 10.34102000  0.18622000
   4.04917000  4.07472000  9.75194000
   9.37802000  7.86121000  1.46696000
  10.12949000  6.60015000  1.25435000
  12.18214000  7.52677000  5.06438000
  11.40273000 12.96803000  1.46551000
  10.64961000  0.34757000  1.25004000
   8.58330000 13.29969000  5.07275000
  12.94279000  9.40045000  8.86458000
   0.35408000 10.14853000  8.65374000
  13.28866000 12.21976000 12.47754000
   7.83592000 11.43321000  8.86782000
   6.57225000 10.68440000  8.65740000
   7.49315000  8.62145000 12.47590000
   4.47170000  0.92425000  5.93977000
   3.72437000 13.54546000  6.15877000
   1.65750000  0.57892000  2.34464000
   2.44783000  6.03174000  5.93904000
   3.20013000  7.29251000  6.15178000
   5.26055000  6.36669000  2.34425000
   0.92203000  2.46555000 13.33314000
  13.51185000  3.21355000 13.54877000
   0.54294000  5.31131000  9.74389000
   6.00938000  4.48067000 13.36470000
   7.27914000  3.74180000 13.57089000
   6.35459000  1.66836000  9.74067000
   4.46562000  6.02010000 13.35506000
   3.71434000  7.28299000 13.55859000
   1.65119000  6.39007000  9.72514000
   2.46342000  0.92429000 13.34030000
   3.21313000 13.54481000 13.56532000
   5.30387000  0.54353000  9.75735000
   0.90755000  4.49428000  5.93757000
  13.49742000  3.74699000  6.15418000
   0.56294000  1.67407000  2.34311000
   6.01472000  2.46004000  5.93688000
   7.27940000  3.20662000  6.14706000
   6.35540000  5.27292000  2.34754000
   9.37912000 12.97214000  8.86447000
  10.12811000  0.35137000  8.64993000
  12.19432000 13.31503000 12.47797000
  11.39884000  7.86308000  8.86374000
  10.64573000  6.60226000  8.65240000
   8.58708000  7.52637000 12.47769000
  12.94271000 11.42991000  1.46781000
   0.35321000 10.68150000  1.25716000
  13.27722000  8.61884000  5.06420000
   7.83650000  9.39824000  1.46847000
   6.57215000 10.14405000  1.25632000
   7.49504000 12.20398000  5.06474000
   9.86714000  8.92824000  2.10456000
  10.91274000 11.90378000  2.10707000
  11.88417000  9.89280000  9.50969000
   8.89708000 10.94294000  9.51047000
   3.98310000  1.98775000  5.29984000
   2.93586000  4.96447000  5.30086000
   1.97915000  2.94186000 12.67373000
   4.94641000  3.98829000 12.72718000
   3.98298000  4.95233000 12.71743000
   2.93799000  1.98202000 12.67654000
   1.97108000  4.00213000  5.29949000
   4.94852000  2.94978000  5.29876000
   9.86886000 11.91225000  9.50869000
  10.91168000  8.92433000  9.50899000
  11.87711000 10.94023000  2.10780000
   8.90224000  9.89091000  2.10555000
   8.10800000  8.12866000  1.04914000
  12.67232000 12.69800000  1.04626000
  12.66651000  8.13380000  8.44027000
   8.11023000 12.70016000  8.44406000
   5.74305000  1.19268000  6.35672000
   1.17839000  5.76442000  6.35561000
   1.19697000  1.20057000 13.77009000
   5.73593000  5.75410000 13.78008000
  12.20388000  6.63087000  5.93409000
  11.30111000  7.63109000  4.13559000
   8.54796000  0.31149000  5.94797000
   9.46901000 13.20475000  4.14855000
   0.33076000 12.24463000 13.35008000
  13.18452000 11.33891000 11.55110000
   6.59719000  8.59774000 13.34691000
   7.59814000  9.50110000 11.54751000
   1.63622000 13.56280000  1.47537000
   2.53681000  0.68108000  3.27416000
   5.28737000  7.26328000  1.47447000
   4.37875000  6.26448000  3.27157000
  13.50172000  5.33505000  8.86433000
   0.61222000  4.46195000 10.69541000
   7.26067000  1.66142000  8.87886000
   6.22751000  2.55908000 10.65626000
   1.62791000  7.27985000  8.84250000
   2.53103000  6.30078000 10.64995000
   5.33251000 13.55468000  8.85062000
   4.47316000  0.57454000 10.72457000
  13.51972000  1.64828000  1.47282000
   0.66539000  2.55399000  3.27250000
   7.25523000  5.29824000  1.48166000
   6.24990000  4.39338000  3.27706000
  12.21671000  0.32854000 13.35117000
  11.31236000 13.21332000 11.55276000
   8.56103000  6.63184000 13.35085000
   9.46840000  7.62757000 11.55100000
   0.32055000  8.59407000  5.93323000
  13.17413000  9.50020000  4.13528000
   6.59563000 12.22297000  5.92979000
   7.60825000 11.32610000  4.13322000
   3.43776000  3.46984000 10.21007000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   38344

 maximum and minimum number of plane-waves per node :      1607     1588

 maximum number of plane-waves:     38344
 maximum index in each direction: 
   IXMAX=   25   IYMAX=   25   IZMAX=   27
   IXMIN=  -25   IYMIN=  -25   IZMIN=    0

 NGX is ok and might be reduce to 102
 NGY is ok and might be reduce to 102
 NGZ is ok and might be reduce to 110

 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    84297. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       5428. kBytes
   fftplans  :       6211. kBytes
   grid      :      20065. kBytes
   one-center:        108. kBytes
   wavefun   :      22485. kBytes
 
     INWAV:  cpu time    2.1851: real time    2.2046
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 51   NGY = 51   NGZ = 55
  (NGX  =216   NGY  =216   NGZ  =224)
  gives a total of 143055 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          660 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.125
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0090: real time    0.0102


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


    POTLOK:  cpu time    0.4025: real time    0.4071
    SETDIJ:  cpu time    0.0350: real time    0.0607
    TRIAL :  cpu time    3.3031: real time    3.3626
    CORREC:  cpu time    1.2787: real time    1.2845
    CHARGE:  cpu time    0.2359: real time    0.2361
    --------------------------------------------
      LOOP:  cpu time    5.2652: real time    5.3615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1079143E+04  (-0.2725470E-04)
 number of electron     690.9999934 magnetization      -0.9999998
 augmentation part      115.9690876 magnetization      -0.6972604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       772.78999281
  Ewald energy   TEWEN  =      4162.89680590
  -Hartree energ DENC   =    -45921.01206236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2759.17345325
  PAW double counting   =     65050.78100352   -66486.32605990
  entropy T*S    EENTRO =        -0.00000615
  eigenvalues    EBANDS =     -6400.85822215
  atomic energy  EATOM  =     44983.41234430
  ---------------------------------------------------
  free energy    TOTEN  =     -1079.14275066 eV

  energy without entropy =    -1079.14274451  energy(sigma->0) =    -1079.14274758


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




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


    POTLOK:  cpu time    0.3990: real time    0.3999
    SETDIJ:  cpu time    0.0297: real time    0.0297
    TRIAL :  cpu time    3.2561: real time    3.2630
    CORREC:  cpu time    1.2819: real time    1.2822
    CHARGE:  cpu time    0.2358: real time    0.2358
    --------------------------------------------
      LOOP:  cpu time    5.2044: real time    5.2127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2848144E-04  (-0.4984151E-06)
 number of electron     690.9999934 magnetization      -0.9999998
 augmentation part      115.9690691 magnetization      -0.6972662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       772.78999281
  Ewald energy   TEWEN  =      4162.89680590
  -Hartree energ DENC   =    -45921.02532547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2759.17498250
  PAW double counting   =     65050.82486192   -66486.37509516
  entropy T*S    EENTRO =        -0.00000618
  eigenvalues    EBANDS =     -6400.84133979
  atomic energy  EATOM  =     44983.41234430
  ---------------------------------------------------
  free energy    TOTEN  =     -1079.14277914 eV

  energy without entropy =    -1079.14277296  energy(sigma->0) =    -1079.14277605


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




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


    POTLOK:  cpu time    0.3998: real time    0.4000
    SETDIJ:  cpu time    0.0302: real time    0.0302
    TRIAL :  cpu time    3.2550: real time    3.2559
    CORREC:  cpu time    1.2689: real time    1.2710
    CHARGE:  cpu time    0.2338: real time    0.2338
    --------------------------------------------
      LOOP:  cpu time    5.1886: real time    5.1918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4960093E-06  (-0.3686577E-06)
 number of electron     690.9999934 magnetization      -0.9999998
 augmentation part      115.9690150 magnetization      -0.6972475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       772.78999281
  Ewald energy   TEWEN  =      4162.89680590
  -Hartree energ DENC   =    -45921.02449546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2759.17506511
  PAW double counting   =     65050.82637118   -66486.37530268
  entropy T*S    EENTRO =        -0.00000620
  eigenvalues    EBANDS =     -6400.84355461
  atomic energy  EATOM  =     44983.41234430
  ---------------------------------------------------
  free energy    TOTEN  =     -1079.14277963 eV

  energy without entropy =    -1079.14277344  energy(sigma->0) =    -1079.14277654


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


  average scaling for gradient   0.9169


 average (electrostatic) potential at core
  the test charge radii are     0.9430  0.5201  0.6991  0.7089  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.5189       2 -72.4742       3 -72.5573       4 -72.7654       5 -73.0865
       6 -73.1971       7 -72.8616       8 -72.9560       9 -72.9575      10 -73.0183
      11 -72.8213      12 -72.8672      13 -38.7292      14 -38.5694      15 -38.6285
      16 -38.7483      17 -38.5644      18 -38.6304      19 -38.6424      20 -38.4849
      21 -38.5706      22 -38.6938      23 -38.5355      24 -38.6182      25 -38.6776
      26 -38.5395      27 -38.5797      28 -38.6913      29 -38.5318      30 -38.5832
      31 -38.5009      32 -38.4079      33 -38.4659      34 -38.5813      35 -38.4607
      36 -38.5204      37 -38.5401      38 -38.4362      39 -38.5021      40 -38.5304
      41 -38.4242      42 -38.4912      43 -38.6469      44 -38.5037      45 -38.5324
      46 -38.7260      47 -38.5866      48 -38.6356      49 -38.6843      50 -38.5457
      51 -38.6230      52 -38.6720      53 -38.4904      54 -38.5880      55 -38.7147
      56 -38.5504      57 -38.6089      58 -38.7436      59 -38.5759      60 -38.6352
      61 -39.9809      62 -57.4680      63 -55.3224      64 -58.5926      65 -57.4673
      66 -55.3268      67 -58.6985      68 -57.3428      69 -55.2433      70 -58.4794
      71 -57.3902      72 -55.2917      73 -58.5290      74 -57.3965      75 -55.2767
      76 -58.5019      77 -57.3773      78 -55.2781      79 -58.5578      80 -57.2563
      81 -55.1330      82 -58.3531      83 -57.2690      84 -55.1958      85 -58.5630
      86 -57.2524      87 -55.1699      88 -58.3796      89 -57.2887      90 -55.1567
      91 -58.5182      92 -57.3568      93 -55.2383      94 -58.4901      95 -57.4189
      96 -55.3255      97 -58.5567      98 -57.3842      99 -55.2957     100 -58.4938
     101 -57.3524     102 -55.2595     103 -58.5329     104 -57.4568     105 -55.3045
     106 -58.5868     107 -57.4754     108 -55.3306     109 -58.6609     110 -71.6697
     111 -71.6798     112 -71.4758     113 -71.5257     114 -71.5608     115 -71.5696
     116 -71.3991     117 -71.3935     118 -71.3613     119 -71.5073     120 -71.5305
     121 -71.5999     122 -71.5089     123 -71.4965     124 -71.6621     125 -71.6800
     126 -71.0120     127 -70.9947     128 -70.9359     129 -70.9833     130 -70.9759
     131 -70.9240     132 -70.8561     133 -70.8773     134 -77.3907     135 -77.6035
     136 -77.5344     137 -77.7067     138 -77.2776     139 -77.4574     140 -77.3301
     141 -77.5116     142 -77.3015     143 -77.4881     144 -77.3598     145 -77.5521
     146 -77.1947     147 -77.3338     148 -77.3985     149 -77.6763     150 -77.2247
     151 -77.3679     152 -77.4176     153 -77.4782     154 -77.2708     155 -77.4757
     156 -77.3523     157 -77.5540     158 -77.3149     159 -77.4714     160 -77.3417
     161 -77.5139     162 -77.3769     163 -77.5971     164 -77.4330     165 -77.6766
     166 -75.5588
 
 
 
 E-fermi :  -1.6047     XC(G=0):  -5.9893     alpha+bet : -4.4331


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4419      1.00000
      2     -24.4122      1.00000
      3     -24.3500      1.00000
      4     -24.2806      1.00000
      5     -24.2779      1.00000
      6     -24.2470      1.00000
      7     -24.2042      1.00000
      8     -24.2001      1.00000
      9     -23.9425      1.00000
     10     -23.8850      1.00000
     11     -23.8689      1.00000
     12     -23.8056      1.00000
     13     -23.7710      1.00000
     14     -23.7484      1.00000
     15     -23.6936      1.00000
     16     -23.6465      1.00000
     17     -23.5725      1.00000
     18     -23.5558      1.00000
     19     -23.4793      1.00000
     20     -23.4179      1.00000
     21     -23.4122      1.00000
     22     -23.3797      1.00000
     23     -23.3497      1.00000
     24     -23.3379      1.00000
     25     -22.1833      1.00000
     26     -22.1662      1.00000
     27     -22.0840      1.00000
     28     -22.0247      1.00000
     29     -22.0097      1.00000
     30     -21.9731      1.00000
     31     -21.9459      1.00000
     32     -21.9294      1.00000
     33     -21.5216      1.00000
     34     -21.5208      1.00000
     35     -21.4249      1.00000
     36     -21.3821      1.00000
     37     -21.3530      1.00000
     38     -21.3208      1.00000
     39     -21.3073      1.00000
     40     -21.2769      1.00000
     41     -19.5196      1.00000
     42     -19.3653      1.00000
     43     -19.3500      1.00000
     44     -19.2644      1.00000
     45     -19.2435      1.00000
     46     -19.2245      1.00000
     47     -19.1386      1.00000
     48     -19.1347      1.00000
     49     -19.0332      1.00000
     50     -17.9385      1.00000
     51     -17.8915      1.00000
     52     -17.8745      1.00000
     53     -17.8510      1.00000
     54     -17.8147      1.00000
     55     -17.7923      1.00000
     56     -17.7056      1.00000
     57     -17.6604      1.00000
     58     -15.0883      1.00000
     59     -15.0747      1.00000
     60     -15.0583      1.00000
     61     -15.0405      1.00000
     62     -15.0165      1.00000
     63     -14.9998      1.00000
     64     -14.9141      1.00000
     65     -14.8906      1.00000
     66     -14.4019      1.00000
     67     -14.3547      1.00000
     68     -14.3525      1.00000
     69     -14.3231      1.00000
     70     -14.2914      1.00000
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     75     -12.8530      1.00000
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     77     -12.7727      1.00000
     78     -12.7362      1.00000
     79     -12.7328      1.00000
     80     -12.6901      1.00000
     81     -12.6293      1.00000
     82     -12.2614      1.00000
     83     -12.2192      1.00000
     84     -12.0733      1.00000
     85     -12.0500      1.00000
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     87     -11.8355      1.00000
     88     -11.6857      1.00000
     89     -11.6664      1.00000
     90     -11.4836      1.00000
     91     -11.4604      1.00000
     92     -11.4442      1.00000
     93     -11.4231      1.00000
     94     -11.3876      1.00000
     95     -11.3745      1.00000
     96     -11.2794      1.00000
     97     -11.2253      1.00000
     98     -10.1398      1.00000
     99      -9.9978      1.00000
    100      -9.9666      1.00000
    101      -9.9373      1.00000
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    104      -9.8632      1.00000
    105      -9.8376      1.00000
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    108      -9.7449      1.00000
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    113      -9.5654      1.00000
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    116      -9.1933      1.00000
    117      -9.1740      1.00000
    118      -9.0987      1.00000
    119      -9.0356      1.00000
    120      -9.0034      1.00000
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    123      -8.9180      1.00000
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    125      -8.7699      1.00000
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    128      -8.5842      1.00000
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    132      -8.4952      1.00000
    133      -8.4687      1.00000
    134      -8.4180      1.00000
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    136      -8.3451      1.00000
    137      -8.3235      1.00000
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    351      -0.9676      0.00000
    352      -0.7857      0.00000
    353       0.5968      0.00000
    354       0.6796      0.00000
    355       0.7342      0.00000
    356       0.7744      0.00000
    357       0.7847      0.00000
    358       0.7989      0.00000
    359       0.8272      0.00000
    360       0.9526      0.00000
    361       2.1137      0.00000
    362       2.1346      0.00000
    363       2.1808      0.00000
    364       2.2568      0.00000
    365       2.3110      0.00000
    366       2.4054      0.00000
    367       2.4399      0.00000
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    382       3.0196      0.00000
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    384       3.0987      0.00000
    385       3.1033      0.00000
    386       3.2546      0.00000
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    388       3.3991      0.00000
    389       3.4273      0.00000
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    392       3.7056      0.00000
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    426       5.3654      0.00000
    427       5.3720      0.00000
    428       5.4074      0.00000
    429       5.4870      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4657      1.00000
      2     -24.3746      1.00000
      3     -24.3459      1.00000
      4     -24.3401      1.00000
      5     -24.3168      1.00000
      6     -24.3035      1.00000
      7     -24.2402      1.00000
      8     -24.0979      1.00000
      9     -23.9625      1.00000
     10     -23.8897      1.00000
     11     -23.8617      1.00000
     12     -23.8071      1.00000
     13     -23.7814      1.00000
     14     -23.7598      1.00000
     15     -23.7288      1.00000
     16     -23.6648      1.00000
     17     -23.5955      1.00000
     18     -23.5183      1.00000
     19     -23.4908      1.00000
     20     -23.4657      1.00000
     21     -23.4487      1.00000
     22     -23.4482      1.00000
     23     -23.3799      1.00000
     24     -23.2340      1.00000
     25     -22.2124      1.00000
     26     -22.1316      1.00000
     27     -22.0998      1.00000
     28     -22.0687      1.00000
     29     -22.0589      1.00000
     30     -22.0432      1.00000
     31     -21.9747      1.00000
     32     -21.8143      1.00000
     33     -21.5623      1.00000
     34     -21.4851      1.00000
     35     -21.4594      1.00000
     36     -21.4174      1.00000
     37     -21.4154      1.00000
     38     -21.3879      1.00000
     39     -21.3215      1.00000
     40     -21.1650      1.00000
     41     -19.4152      1.00000
     42     -19.3330      1.00000
     43     -19.2964      1.00000
     44     -19.2933      1.00000
     45     -19.2495      1.00000
     46     -19.1707      1.00000
     47     -19.1345      1.00000
     48     -19.1240      1.00000
     49     -19.0801      1.00000
     50     -17.9458      1.00000
     51     -17.8988      1.00000
     52     -17.8920      1.00000
     53     -17.8675      1.00000
     54     -17.8332      1.00000
     55     -17.8075      1.00000
     56     -17.7063      1.00000
     57     -17.6630      1.00000
     58     -15.0937      1.00000
     59     -15.0801      1.00000
     60     -15.0530      1.00000
     61     -15.0383      1.00000
     62     -15.0112      1.00000
     63     -14.9976      1.00000
     64     -14.9191      1.00000
     65     -14.8951      1.00000
     66     -14.4064      1.00000
     67     -14.3569      1.00000
     68     -14.3565      1.00000
     69     -14.3468      1.00000
     70     -14.2953      1.00000
     71     -14.2824      1.00000
     72     -14.2106      1.00000
     73     -14.1639      1.00000
     74     -12.9324      1.00000
     75     -12.8199      1.00000
     76     -12.8141      1.00000
     77     -12.8106      1.00000
     78     -12.7789      1.00000
     79     -12.7409      1.00000
     80     -12.7158      1.00000
     81     -12.5828      1.00000
     82     -12.2935      1.00000
     83     -12.1940      1.00000
     84     -12.1042      1.00000
     85     -12.0758      1.00000
     86     -11.9059      1.00000
     87     -11.8134      1.00000
     88     -11.7190      1.00000
     89     -11.6919      1.00000
     90     -11.5061      1.00000
     91     -11.4471      1.00000
     92     -11.4452      1.00000
     93     -11.4323      1.00000
     94     -11.3730      1.00000
     95     -11.3602      1.00000
     96     -11.3010      1.00000
     97     -11.2474      1.00000
     98     -10.1489      1.00000
     99     -10.0438      1.00000
    100     -10.0179      1.00000
    101      -9.9690      1.00000
    102      -9.9221      1.00000
    103      -9.9061      1.00000
    104      -9.8881      1.00000
    105      -9.8434      1.00000
    106      -9.8237      1.00000
    107      -9.8173      1.00000
    108      -9.8070      1.00000
    109      -9.7782      1.00000
    110      -9.7332      1.00000
    111      -9.6495      1.00000
    112      -9.5689      1.00000
    113      -9.5362      1.00000
    114      -9.4148      1.00000
    115      -9.2353      1.00000
    116      -9.2150      1.00000
    117      -9.1644      1.00000
    118      -9.1349      1.00000
    119      -9.0535      1.00000
    120      -9.0281      1.00000
    121      -8.9809      1.00000
    122      -8.9635      1.00000
    123      -8.9280      1.00000
    124      -8.8488      1.00000
    125      -8.7806      1.00000
    126      -8.7600      1.00000
    127      -8.6527      1.00000
    128      -8.5990      1.00000
    129      -8.5798      1.00000
    130      -8.5657      1.00000
    131      -8.5584      1.00000
    132      -8.4870      1.00000
    133      -8.4591      1.00000
    134      -8.4248      1.00000
    135      -8.3795      1.00000
    136      -8.3389      1.00000
    137      -8.3284      1.00000
    138      -8.3187      1.00000
    139      -8.2567      1.00000
    140      -8.2378      1.00000
    141      -8.2099      1.00000
    142      -8.1903      1.00000
    143      -8.1522      1.00000
    144      -8.1042      1.00000
    145      -8.0758      1.00000
    146      -8.0725      1.00000
    147      -7.9756      1.00000
    148      -7.9203      1.00000
    149      -7.9055      1.00000
    150      -7.8673      1.00000
    151      -7.8590      1.00000
    152      -7.7919      1.00000
    153      -7.6870      1.00000
    154      -7.3376      1.00000
    155      -7.2934      1.00000
    156      -7.2791      1.00000
    157      -7.2654      1.00000
    158      -7.2532      1.00000
    159      -7.2407      1.00000
    160      -7.2183      1.00000
    161      -7.2026      1.00000
    162      -7.1887      1.00000
    163      -7.1644      1.00000
    164      -7.1452      1.00000
    165      -7.1390      1.00000
    166      -7.1255      1.00000
    167      -7.0893      1.00000
    168      -7.0746      1.00000
    169      -7.0510      1.00000
    170      -6.9924      1.00000
    171      -6.9645      1.00000
    172      -6.9371      1.00000
    173      -6.9193      1.00000
    174      -6.8820      1.00000
    175      -6.8711      1.00000
    176      -6.8518      1.00000
    177      -6.8037      1.00000
    178      -6.7836      1.00000
    179      -6.7768      1.00000
    180      -6.7709      1.00000
    181      -6.7337      1.00000
    182      -6.7215      1.00000
    183      -6.6872      1.00000
    184      -6.6815      1.00000
    185      -6.6726      1.00000
    186      -6.6521      1.00000
    187      -6.6331      1.00000
    188      -6.5941      1.00000
    189      -6.5677      1.00000
    190      -6.5608      1.00000
    191      -6.5431      1.00000
    192      -6.5236      1.00000
    193      -6.5098      1.00000
    194      -6.4948      1.00000
    195      -6.4386      1.00000
    196      -6.4158      1.00000
    197      -6.3974      1.00000
    198      -6.3886      1.00000
    199      -6.3434      1.00000
    200      -6.3409      1.00000
    201      -6.2817      1.00000
    202      -6.2672      1.00000
    203      -6.2451      1.00000
    204      -6.2378      1.00000
    205      -6.2057      1.00000
    206      -6.1972      1.00000
    207      -6.1892      1.00000
    208      -6.1737      1.00000
    209      -6.1697      1.00000
    210      -6.1203      1.00000
    211      -6.1111      1.00000
    212      -6.1052      1.00000
    213      -6.0905      1.00000
    214      -6.0553      1.00000
    215      -6.0476      1.00000
    216      -6.0399      1.00000
    217      -6.0254      1.00000
    218      -6.0020      1.00000
    219      -5.9923      1.00000
    220      -5.9525      1.00000
    221      -5.8831      1.00000
    222      -5.8441      1.00000
    223      -5.7815      1.00000
    224      -5.7223      1.00000
    225      -5.6611      1.00000
    226      -5.6576      1.00000
    227      -5.6063      1.00000
    228      -5.4784      1.00000
    229      -5.4050      1.00000
    230      -5.3878      1.00000
    231      -5.3814      1.00000
    232      -5.3014      1.00000
    233      -5.2804      1.00000
    234      -5.2648      1.00000
    235      -5.2321      1.00000
    236      -5.2206      1.00000
    237      -5.2036      1.00000
    238      -5.1945      1.00000
    239      -5.1774      1.00000
    240      -5.1713      1.00000
    241      -5.1469      1.00000
    242      -5.1057      1.00000
    243      -5.0696      1.00000
    244      -5.0617      1.00000
    245      -4.9988      1.00000
    246      -4.9310      1.00000
    247      -4.8855      1.00000
    248      -4.8441      1.00000
    249      -4.8205      1.00000
    250      -4.7861      1.00000
    251      -4.7410      1.00000
    252      -4.7326      1.00000
    253      -4.7128      1.00000
    254      -4.6956      1.00000
    255      -4.6827      1.00000
    256      -4.6401      1.00000
    257      -4.6185      1.00000
    258      -4.6140      1.00000
    259      -4.5948      1.00000
    260      -4.5775      1.00000
    261      -4.5540      1.00000
    262      -4.5471      1.00000
    263      -4.5259      1.00000
    264      -4.4897      1.00000
    265      -4.4725      1.00000
    266      -4.4624      1.00000
    267      -4.4408      1.00000
    268      -4.3913      1.00000
    269      -4.3786      1.00000
    270      -4.3603      1.00000
    271      -4.3161      1.00000
    272      -4.2466      1.00000
    273      -4.2368      1.00000
    274      -4.2344      1.00000
    275      -4.1941      1.00000
    276      -4.1520      1.00000
    277      -4.1329      1.00000
    278      -4.1031      1.00000
    279      -4.0931      1.00000
    280      -4.0822      1.00000
    281      -4.0669      1.00000
    282      -4.0277      1.00000
    283      -4.0093      1.00000
    284      -3.9954      1.00000
    285      -3.9783      1.00000
    286      -3.9399      1.00000
    287      -3.9008      1.00000
    288      -3.8907      1.00000
    289      -3.8807      1.00000
    290      -3.8553      1.00000
    291      -3.8196      1.00000
    292      -3.7835      1.00000
    293      -3.7543      1.00000
    294      -3.7374      1.00000
    295      -3.7188      1.00000
    296      -3.7048      1.00000
    297      -3.6930      1.00000
    298      -3.6889      1.00000
    299      -3.6570      1.00000
    300      -3.6256      1.00000
    301      -3.6062      1.00000
    302      -3.5758      1.00000
    303      -3.5638      1.00000
    304      -3.5570      1.00000
    305      -3.5405      1.00000
    306      -3.5344      1.00000
    307      -3.5142      1.00000
    308      -3.4980      1.00000
    309      -3.4711      1.00000
    310      -3.4309      1.00000
    311      -3.4126      1.00000
    312      -3.3639      1.00000
    313      -3.3222      1.00000
    314      -3.3155      1.00000
    315      -3.2877      1.00000
    316      -3.2547      1.00000
    317      -3.2379      1.00000
    318      -3.1830      1.00000
    319      -3.1803      1.00000
    320      -3.1568      1.00000
    321      -3.1217      1.00000
    322      -3.0997      1.00000
    323      -3.0926      1.00000
    324      -3.0604      1.00000
    325      -3.0556      1.00000
    326      -3.0442      1.00000
    327      -3.0325      1.00000
    328      -3.0066      1.00000
    329      -2.9523      1.00000
    330      -2.9425      1.00000
    331      -2.8929      1.00000
    332      -2.8729      1.00000
    333      -2.8676      1.00000
    334      -2.8028      1.00000
    335      -2.7207      1.00000
    336      -2.6161      1.00000
    337      -2.4800      1.00000
    338      -2.1669      1.00000
    339      -2.1304      1.00000
    340      -2.0051      1.00000
    341      -1.9797      1.00000
    342      -1.9727      1.00000
    343      -1.8435      1.00000
    344      -1.8293      1.00000
    345      -1.6419      1.00000
    346      -1.6267      0.99989
    347      -1.5752      0.00011
    348      -1.3338      0.00000
    349      -1.1632      0.00000
    350      -1.0971      0.00000
    351      -0.9307      0.00000
    352      -0.8981      0.00000
    353       0.5989      0.00000
    354       0.6985      0.00000
    355       0.7165      0.00000
    356       0.7461      0.00000
    357       0.7793      0.00000
    358       0.7980      0.00000
    359       0.8065      0.00000
    360       0.9968      0.00000
    361       2.1130      0.00000
    362       2.1283      0.00000
    363       2.1593      0.00000
    364       2.2280      0.00000
    365       2.3043      0.00000
    366       2.4108      0.00000
    367       2.4522      0.00000
    368       2.4844      0.00000
    369       2.5208      0.00000
    370       2.5462      0.00000
    371       2.5818      0.00000
    372       2.7007      0.00000
    373       2.7079      0.00000
    374       2.7367      0.00000
    375       2.7404      0.00000
    376       2.7521      0.00000
    377       2.8065      0.00000
    378       2.8104      0.00000
    379       2.8585      0.00000
    380       2.9219      0.00000
    381       3.0172      0.00000
    382       3.0187      0.00000
    383       3.0200      0.00000
    384       3.0917      0.00000
    385       3.1096      0.00000
    386       3.2402      0.00000
    387       3.2844      0.00000
    388       3.4084      0.00000
    389       3.4334      0.00000
    390       3.5133      0.00000
    391       3.5985      0.00000
    392       3.7107      0.00000
    393       3.7162      0.00000
    394       3.7942      0.00000
    395       3.8105      0.00000
    396       3.9429      0.00000
    397       4.0117      0.00000
    398       4.0940      0.00000
    399       4.1353      0.00000
    400       4.1422      0.00000
    401       4.1767      0.00000
    402       4.2265      0.00000
    403       4.2530      0.00000
    404       4.2790      0.00000
    405       4.2980      0.00000
    406       4.3026      0.00000
    407       4.3208      0.00000
    408       4.3479      0.00000
    409       4.3568      0.00000
    410       4.3615      0.00000
    411       4.3744      0.00000
    412       4.3939      0.00000
    413       4.5007      0.00000
    414       4.6342      0.00000
    415       4.7846      0.00000
    416       4.8594      0.00000
    417       4.8670      0.00000
    418       5.0672      0.00000
    419       5.1040      0.00000
    420       5.1576      0.00000
    421       5.1652      0.00000
    422       5.1718      0.00000
    423       5.2128      0.00000
    424       5.2775      0.00000
    425       5.3161      0.00000
    426       5.3664      0.00000
    427       5.3700      0.00000
    428       5.4146      0.00000
    429       5.4868      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -8.995  -0.002   0.153  -0.008  -0.002  -0.129   0.004  -0.117
 -0.002  -8.998  -0.076  -0.080   0.098   0.004  -0.127   0.058
  0.153  -0.076  -9.104  -0.073  -0.001  -0.117   0.058  -0.048
 -0.008  -0.080  -0.073  -8.994  -0.097   0.008   0.063   0.055
 -0.002   0.098  -0.001  -0.097  -9.052   0.001  -0.074   0.001
 -0.129   0.004  -0.117   0.008   0.001   7.083  -0.014   0.084
  0.004  -0.127   0.058   0.063  -0.074  -0.014   7.078  -0.036
 -0.117   0.058  -0.048   0.055   0.001   0.084  -0.036   7.036
  0.008   0.063   0.055  -0.130   0.073  -0.017  -0.055  -0.035
  0.001  -0.074   0.001   0.073  -0.088  -0.001   0.050  -0.001
  0.027   0.015   0.004   0.014  -0.000  -0.020  -0.011  -0.003
  0.049   0.027   0.007   0.026  -0.001  -0.035  -0.020  -0.005
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -9.556  -0.242   0.224  -0.247   0.004   0.322   0.187  -0.177
 -0.242  -9.649   0.006  -0.328   0.085   0.187   0.394  -0.002
  0.224   0.006  -9.480   0.009  -0.003  -0.177  -0.002   0.265
 -0.247  -0.328   0.009  -9.647  -0.071   0.191   0.254  -0.004
  0.004   0.085  -0.003  -0.071  -9.430  -0.003  -0.068   0.003
  0.322   0.187  -0.177   0.191  -0.003   6.746  -0.139   0.132
  0.187   0.394  -0.002   0.254  -0.068  -0.139   6.694   0.000
 -0.177  -0.002   0.265  -0.004   0.003   0.132   0.000   6.788
  0.191   0.254  -0.004   0.392   0.057  -0.142  -0.187   0.002
 -0.003  -0.068   0.003   0.057   0.226   0.002   0.051  -0.002
  0.076   0.043   0.010   0.041  -0.001  -0.036  -0.022  -0.004
  0.138   0.079   0.018   0.074  -0.001  -0.064  -0.040  -0.007
 -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.001  -0.001   0.000  -0.000   0.000   0.001   0.001  -0.000
 -0.000  -0.001  -0.000  -0.001   0.000   0.000   0.001   0.000
 -0.001  -0.000   0.000  -0.001  -0.000   0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.840  -0.137   0.047  -0.137   0.003  -0.044   0.030  -0.006   0.030  -0.001  -0.002  -0.021  -0.003  -0.002  -0.003   0.001
 -0.137   1.781   0.044  -0.144  -0.011   0.030  -0.047  -0.010   0.040  -0.008   0.052  -0.018  -0.003  -0.003  -0.003   0.001
  0.047   0.044   1.938   0.044  -0.001  -0.006  -0.010  -0.072  -0.009   0.000  -0.045   0.003   0.001  -0.000   0.001  -0.000
 -0.137  -0.144   0.044   1.781   0.018   0.030   0.040  -0.009  -0.047   0.006   0.055  -0.018  -0.003  -0.003  -0.003   0.000
  0.003  -0.011  -0.001   0.018   1.945  -0.001  -0.008   0.000   0.006  -0.076  -0.001   0.000   0.001  -0.000  -0.001  -0.000
 -0.044   0.030  -0.006   0.030  -0.001   0.036   0.024  -0.009   0.024  -0.000   0.124  -0.013  -0.001  -0.000  -0.001   0.000
  0.030  -0.047  -0.010   0.040  -0.008   0.024   0.048  -0.004   0.012   0.011   0.078  -0.008  -0.001   0.000  -0.000   0.000
 -0.006  -0.010  -0.072  -0.009   0.000  -0.009  -0.004   0.015  -0.004   0.000   0.007  -0.000   0.000   0.001   0.001  -0.000
  0.030   0.040  -0.009  -0.047   0.006   0.024   0.012  -0.004   0.048  -0.012   0.075  -0.008  -0.000   0.001  -0.001   0.000
 -0.001  -0.008   0.000   0.006  -0.076  -0.000   0.011   0.000  -0.012   0.020  -0.000  -0.000  -0.000   0.000   0.001   0.000
 -0.002   0.052  -0.045   0.055  -0.001   0.124   0.078   0.007   0.075  -0.000   1.495  -0.193  -0.004  -0.004  -0.003   0.000
 -0.021  -0.018   0.003  -0.018   0.000  -0.013  -0.008  -0.000  -0.008  -0.000  -0.193   0.032   0.000   0.000   0.000  -0.000
 -0.003  -0.003   0.001  -0.003   0.001  -0.001  -0.001   0.000  -0.000  -0.000  -0.004   0.000   0.234   0.070   0.112  -0.023
 -0.002  -0.003  -0.000  -0.003  -0.000  -0.000   0.000   0.001   0.001   0.000  -0.004   0.000   0.070   0.246   0.068  -0.007
 -0.003  -0.003   0.001  -0.003  -0.001  -0.001  -0.000   0.001  -0.001   0.001  -0.003   0.000   0.112   0.068   0.233  -0.011
  0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.023  -0.007  -0.011   0.003
  0.000   0.000   0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.007  -0.024  -0.007   0.001
  0.001   0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.011  -0.007  -0.023   0.001
 total augmentation occupancy for first ion, spin component:           2
 -0.097  -0.120   0.037  -0.120   0.003   0.041   0.038  -0.013   0.038  -0.001   0.070  -0.010  -0.002  -0.001  -0.002  -0.000
 -0.120  -0.151   0.045  -0.127  -0.010   0.038   0.057  -0.012   0.040   0.002   0.069  -0.003  -0.002  -0.001  -0.002  -0.000
  0.037   0.045  -0.009   0.045  -0.001  -0.013  -0.013   0.014  -0.013   0.000  -0.014  -0.004   0.001   0.000   0.001   0.000
 -0.120  -0.127   0.045  -0.152   0.018   0.038   0.040  -0.012   0.057  -0.004   0.068  -0.002  -0.002  -0.001  -0.002  -0.000
  0.003  -0.010  -0.001   0.018  -0.006  -0.001   0.002   0.000  -0.004   0.013  -0.001   0.000  -0.000  -0.000   0.000   0.000
  0.041   0.038  -0.013   0.038  -0.001  -0.010  -0.010   0.003  -0.011   0.000  -0.016  -0.001   0.000   0.000   0.000   0.000
  0.038   0.057  -0.013   0.040   0.002  -0.010  -0.014   0.004  -0.011  -0.001  -0.018  -0.001   0.000   0.000   0.000   0.000
 -0.013  -0.012   0.014  -0.012   0.000   0.003   0.004  -0.002   0.004  -0.000   0.005   0.000  -0.000  -0.000  -0.000  -0.000
  0.038   0.040  -0.013   0.057  -0.004  -0.011  -0.011   0.004  -0.014   0.001  -0.018  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.002   0.000  -0.004   0.013   0.000  -0.001  -0.000   0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.070   0.069  -0.014   0.068  -0.001  -0.016  -0.018   0.005  -0.018   0.000   0.008  -0.011   0.000  -0.000   0.001   0.000
 -0.010  -0.003  -0.004  -0.002   0.000  -0.001  -0.001   0.000  -0.001   0.000  -0.011   0.002   0.000   0.000   0.000   0.000
 -0.002  -0.002   0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.002   0.002   0.004  -0.001
 -0.001  -0.001   0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.002   0.004   0.001  -0.001
 -0.002  -0.002   0.001  -0.002   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000   0.004   0.001   0.002  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.332   0.351   9.088   9.771
  2        0.331   0.351   9.088   9.770
  3        0.336   0.359   9.080   9.776
  4        0.337   0.359   9.072   9.767
  5        0.398   0.400   9.110   9.908
  6        0.398   0.399   9.104   9.901
  7        0.393   0.390   9.114   9.897
  8        0.395   0.394   9.109   9.897
  9        0.396   0.396   9.109   9.901
 10        0.398   0.398   9.110   9.906
 11        0.373   0.438   9.050   9.862
 12        0.375   0.442   9.059   9.876
 13        0.639   0.045   0.000   0.684
 14        0.629   0.046   0.000   0.675
 15        0.630   0.045   0.000   0.675
 16        0.639   0.045   0.000   0.684
 17        0.629   0.046   0.000   0.675
 18        0.630   0.045   0.000   0.675
 19        0.639   0.045   0.000   0.684
 20        0.629   0.046   0.000   0.675
 21        0.631   0.045   0.000   0.676
 22        0.639   0.045   0.000   0.684
 23        0.629   0.046   0.000   0.675
 24        0.631   0.045   0.000   0.676
 25        0.639   0.045   0.000   0.684
 26        0.630   0.046   0.000   0.676
 27        0.630   0.045   0.000   0.675
 28        0.639   0.045   0.000   0.684
 29        0.630   0.046   0.000   0.675
 30        0.630   0.045   0.000   0.675
 31        0.638   0.045   0.000   0.684
 32        0.630   0.046   0.000   0.676
 33        0.631   0.045   0.000   0.676
 34        0.639   0.045   0.000   0.684
 35        0.630   0.046   0.000   0.675
 36        0.631   0.045   0.000   0.676
 37        0.638   0.045   0.000   0.683
 38        0.630   0.046   0.000   0.676
 39        0.631   0.045   0.000   0.676
 40        0.638   0.045   0.000   0.684
 41        0.630   0.046   0.000   0.675
 42        0.631   0.045   0.000   0.676
 43        0.639   0.045   0.000   0.684
 44        0.630   0.046   0.000   0.676
 45        0.630   0.045   0.000   0.675
 46        0.639   0.045   0.000   0.684
 47        0.630   0.046   0.000   0.676
 48        0.630   0.045   0.000   0.675
 49        0.639   0.045   0.000   0.683
 50        0.630   0.046   0.000   0.676
 51        0.631   0.045   0.000   0.676
 52        0.639   0.045   0.000   0.684
 53        0.629   0.046   0.000   0.675
 54        0.631   0.045   0.000   0.676
 55        0.639   0.045   0.000   0.684
 56        0.629   0.046   0.000   0.675
 57        0.630   0.045   0.000   0.675
 58        0.639   0.045   0.000   0.684
 59        0.629   0.046   0.000   0.675
 60        0.630   0.045   0.000   0.675
 61        0.630   0.120   0.000   0.750
 62        0.865   1.742   0.000   2.607
 63        0.840   1.822   0.000   2.662
 64        0.871   1.717   0.000   2.588
 65        0.864   1.742   0.000   2.607
 66        0.840   1.822   0.000   2.662
 67        0.871   1.716   0.000   2.587
 68        0.865   1.745   0.000   2.610
 69        0.840   1.822   0.000   2.662
 70        0.871   1.717   0.000   2.588
 71        0.865   1.745   0.000   2.610
 72        0.840   1.822   0.000   2.662
 73        0.871   1.716   0.000   2.587
 74        0.864   1.744   0.000   2.608
 75        0.840   1.822   0.000   2.662
 76        0.871   1.715   0.000   2.587
 77        0.864   1.743   0.000   2.608
 78        0.840   1.822   0.000   2.662
 79        0.871   1.716   0.000   2.588
 80        0.863   1.742   0.000   2.606
 81        0.840   1.822   0.000   2.662
 82        0.871   1.717   0.000   2.588
 83        0.863   1.743   0.000   2.606
 84        0.839   1.822   0.000   2.661
 85        0.872   1.719   0.000   2.591
 86        0.864   1.743   0.000   2.607
 87        0.839   1.822   0.000   2.661
 88        0.871   1.716   0.000   2.587
 89        0.863   1.741   0.000   2.604
 90        0.840   1.823   0.000   2.663
 91        0.871   1.720   0.000   2.590
 92        0.864   1.744   0.000   2.608
 93        0.840   1.822   0.000   2.662
 94        0.871   1.716   0.000   2.587
 95        0.865   1.744   0.000   2.608
 96        0.840   1.822   0.000   2.662
 97        0.871   1.716   0.000   2.588
 98        0.865   1.745   0.000   2.610
 99        0.840   1.822   0.000   2.661
100        0.871   1.716   0.000   2.587
101        0.865   1.745   0.000   2.610
102        0.840   1.822   0.000   2.662
103        0.871   1.716   0.000   2.587
104        0.865   1.742   0.000   2.607
105        0.840   1.822   0.000   2.662
106        0.871   1.717   0.000   2.588
107        0.864   1.742   0.000   2.606
108        0.840   1.822   0.000   2.662
109        0.871   1.718   0.000   2.589
110        1.240   2.635   0.000   3.876
111        1.239   2.637   0.000   3.876
112        1.244   2.626   0.000   3.870
113        1.244   2.626   0.000   3.870
114        1.240   2.637   0.000   3.878
115        1.240   2.636   0.000   3.876
116        1.242   2.634   0.000   3.877
117        1.242   2.626   0.000   3.868
118        1.244   2.626   0.000   3.870
119        1.239   2.636   0.000   3.875
120        1.240   2.638   0.000   3.878
121        1.241   2.635   0.000   3.875
122        1.244   2.626   0.000   3.870
123        1.243   2.627   0.000   3.870
124        1.240   2.635   0.000   3.875
125        1.239   2.636   0.000   3.875
126        1.240   2.667   0.000   3.907
127        1.240   2.667   0.000   3.907
128        1.240   2.669   0.000   3.909
129        1.240   2.669   0.000   3.909
130        1.239   2.671   0.000   3.910
131        1.239   2.671   0.000   3.910
132        1.239   2.665   0.000   3.904
133        1.239   2.664   0.000   3.904
134        1.584   3.537   0.000   5.121
135        1.579   3.526   0.000   5.105
136        1.584   3.534   0.000   5.118
137        1.579   3.524   0.000   5.103
138        1.584   3.537   0.000   5.121
139        1.579   3.527   0.000   5.106
140        1.584   3.537   0.000   5.120
141        1.579   3.527   0.000   5.106
142        1.584   3.538   0.000   5.122
143        1.579   3.528   0.000   5.106
144        1.584   3.537   0.000   5.121
145        1.579   3.526   0.000   5.105
146        1.583   3.536   0.000   5.119
147        1.581   3.524   0.000   5.105
148        1.585   3.532   0.000   5.117
149        1.581   3.518   0.000   5.099
150        1.583   3.537   0.000   5.120
151        1.580   3.524   0.000   5.104
152        1.583   3.531   0.000   5.114
153        1.582   3.519   0.000   5.101
154        1.584   3.538   0.000   5.122
155        1.579   3.528   0.000   5.106
156        1.584   3.537   0.000   5.121
157        1.579   3.527   0.000   5.105
158        1.584   3.536   0.000   5.120
159        1.579   3.527   0.000   5.106
160        1.584   3.537   0.000   5.121
161        1.579   3.527   0.000   5.106
162        1.584   3.537   0.000   5.121
163        1.579   3.526   0.000   5.105
164        1.584   3.537   0.000   5.121
165        1.579   3.525   0.000   5.104
166        1.567   3.480   0.000   5.046
------------------------------------------------
tot      158.631 271.404 109.093 539.128
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.007   0.001  -0.561  -0.567
  2       -0.007   0.003  -0.543  -0.548
  3        0.006  -0.002   0.590   0.594
  4        0.007  -0.005   0.572   0.575
  5       -0.006  -0.004   0.463   0.453
  6        0.005   0.003  -0.471  -0.463
  7        0.006   0.004  -0.507  -0.497
  8        0.006   0.004  -0.513  -0.503
  9       -0.006  -0.003   0.511   0.502
 10        0.006   0.004  -0.471  -0.461
 11       -0.004   0.001   0.546   0.544
 12        0.002   0.003  -0.300  -0.295
 13       -0.000  -0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15       -0.000  -0.000   0.000  -0.000
 16        0.000   0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20        0.000   0.000   0.000   0.000
 21        0.000  -0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25       -0.000  -0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31       -0.000  -0.000   0.000  -0.000
 32        0.000   0.000   0.000   0.000
 33       -0.000  -0.000   0.000  -0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37        0.000  -0.000   0.000   0.000
 38       -0.000  -0.000   0.000  -0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000   0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49       -0.000   0.000   0.000  -0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52       -0.000   0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54        0.000  -0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58        0.000   0.000   0.000   0.000
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61       -0.003   0.002   0.000  -0.000
 62       -0.000  -0.001   0.000  -0.001
 63       -0.000  -0.000   0.000  -0.000
 64       -0.001  -0.004   0.000  -0.004
 65       -0.001  -0.000   0.000  -0.002
 66       -0.000   0.000   0.000   0.000
 67        0.001  -0.001   0.000   0.000
 68       -0.001  -0.002   0.000  -0.003
 69        0.000  -0.000   0.000  -0.000
 70        0.001   0.004   0.000   0.005
 71       -0.002  -0.002   0.000  -0.003
 72        0.000  -0.000   0.000  -0.000
 73        0.001   0.004   0.000   0.004
 74        0.001  -0.000   0.000   0.001
 75        0.000  -0.000   0.000  -0.000
 76       -0.001  -0.000   0.000  -0.001
 77        0.000   0.000   0.000   0.001
 78        0.000   0.000   0.000   0.001
 79        0.001   0.004   0.000   0.004
 80        0.001   0.001   0.000   0.002
 81       -0.000  -0.000   0.000  -0.000
 82       -0.001  -0.004   0.000  -0.005
 83       -0.002  -0.002   0.000  -0.003
 84       -0.000   0.000   0.000   0.000
 85        0.000  -0.002   0.000  -0.002
 86       -0.001  -0.000   0.000  -0.001
 87       -0.000  -0.000   0.000  -0.000
 88       -0.001  -0.004   0.000  -0.004
 89       -0.001   0.001   0.000   0.001
 90       -0.000   0.000   0.000   0.000
 91        0.000  -0.002   0.000  -0.001
 92        0.001  -0.000   0.000   0.001
 93        0.000  -0.000   0.000  -0.000
 94       -0.001  -0.000   0.000  -0.001
 95        0.000   0.001   0.000   0.001
 96        0.000   0.000   0.000   0.001
 97        0.001   0.004   0.000   0.004
 98       -0.001  -0.002   0.000  -0.003
 99        0.000  -0.000   0.000  -0.000
100        0.001   0.004   0.000   0.005
101       -0.002  -0.002   0.000  -0.003
102        0.000  -0.000   0.000  -0.000
103        0.001   0.004   0.000   0.004
104       -0.000  -0.001   0.000  -0.001
105       -0.000  -0.000   0.000  -0.001
106       -0.001  -0.004   0.000  -0.004
107       -0.001  -0.000   0.000  -0.002
108       -0.000   0.000   0.000   0.000
109        0.001  -0.000   0.000   0.001
110        0.011   0.039   0.000   0.050
111       -0.013  -0.047   0.000  -0.061
112       -0.015  -0.046   0.000  -0.061
113       -0.016  -0.046   0.000  -0.062
114        0.014   0.050   0.000   0.064
115       -0.012  -0.040   0.000  -0.052
116        0.011   0.036   0.000   0.047
117       -0.013  -0.046   0.000  -0.059
118        0.010   0.037   0.000   0.047
119       -0.009  -0.028   0.000  -0.036
120        0.014   0.051   0.000   0.065
121       -0.012  -0.039   0.000  -0.051
122       -0.015  -0.045   0.000  -0.060
123       -0.015  -0.047   0.000  -0.063
124        0.011   0.039   0.000   0.050
125       -0.014  -0.049   0.000  -0.063
126       -0.011  -0.046   0.000  -0.057
127       -0.012  -0.047   0.000  -0.059
128        0.012   0.046   0.000   0.058
129        0.012   0.047   0.000   0.058
130        0.012   0.053   0.000   0.065
131        0.012   0.053   0.000   0.065
132       -0.012  -0.051   0.000  -0.063
133       -0.011  -0.050   0.000  -0.061
134        0.003   0.065   0.000   0.068
135        0.004   0.087   0.000   0.091
136        0.002   0.041   0.000   0.044
137       -0.004  -0.070   0.000  -0.074
138       -0.002  -0.068   0.000  -0.070
139       -0.004  -0.092   0.000  -0.096
140       -0.002  -0.065   0.000  -0.067
141       -0.004  -0.091   0.000  -0.096
142       -0.002  -0.022   0.000  -0.024
143        0.004   0.083   0.000   0.087
144       -0.003  -0.064   0.000  -0.067
145       -0.004  -0.087   0.000  -0.091
146        0.003   0.074   0.000   0.076
147        0.004   0.093   0.000   0.097
148        0.002   0.043   0.000   0.045
149       -0.002  -0.012   0.000  -0.014
150        0.003   0.072   0.000   0.075
151        0.004   0.087   0.000   0.091
152        0.003   0.060   0.000   0.062
153       -0.003  -0.055   0.000  -0.058
154       -0.002  -0.020   0.000  -0.021
155        0.004   0.083   0.000   0.087
156       -0.002  -0.063   0.000  -0.066
157       -0.004  -0.086   0.000  -0.090
158       -0.002  -0.065   0.000  -0.068
159       -0.004  -0.091   0.000  -0.095
160       -0.003  -0.066   0.000  -0.069
161       -0.004  -0.092   0.000  -0.097
162        0.003   0.065   0.000   0.068
163        0.004   0.087   0.000   0.091
164        0.002   0.024   0.000   0.026
165       -0.004  -0.071   0.000  -0.075
166        0.002   0.140   0.000   0.142
------------------------------------------------
tot       -0.073  -0.248  -0.683  -1.004
 
    FORLOC:  cpu time    0.1148: real time    0.1147
    FORNL :  cpu time    4.8828: real time    4.8886
    STRESS:  cpu time    5.7323: real time    5.7398
    FORCOR:  cpu time    0.4577: real time    0.4587
    OFIELD:  cpu time    0.0013: real time    0.0051

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

         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)  -10.27930

 E6    (eV) :    -7.2168
 E8    (eV) :    -3.0625
 % E8        : 29.79
    FORVDW:  cpu time    1.6352: real time    1.9434

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   772.78999   772.78999   772.78999
  Ewald     851.78427   879.04713  2431.81530  -857.84349  -123.79731  -143.58807
  Hartree 14213.41253 14273.30895 17434.29985  -759.88737   -65.07815   -74.59406
  E(xc)   -3144.06006 -3144.19845 -3154.04145    -0.14426    -0.27260    -0.26907
  Local  -23615.47238-23711.66199-28480.14848  1628.10421   178.71207   203.44436
  n-local -1642.25566 -1643.36045 -1653.08914    -0.72947     0.18870    -0.68004
  augment  1373.64950  1376.38796  1371.47483    -1.52835     0.55780     2.75817
  Kinetic 11193.52119 11201.34124 11283.00968    -9.02188     9.22086    13.65507
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.75106    -5.76996    -7.30215     0.05841    -0.00998     0.00181
  -------------------------------------------------------------------------------------
  Total      -2.38168    -2.11557    -1.19156    -0.99220    -0.47861     0.72818
  in kB      -1.34015    -1.19041    -0.67048    -0.55830    -0.26931     0.40974
  external pressure =       -1.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2847.35
      direct lattice vectors                 reciprocal lattice vectors
    13.852600000  0.000000000  0.000000000     0.072188614 -0.000017261  0.000022064
     0.003319255 13.881699603  0.000000000     0.000000000  0.072037289 -0.000064127
    -0.004522541  0.013181056 14.806993443     0.000000000  0.000000000  0.067535655

  length of vectors
    13.852600000 13.881700000 14.807000000     0.072188620  0.072037317  0.067535655


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.700E+01 -.776E+01 -.103E+02   0.679E+01 0.755E+01 0.101E+02   0.225E+00 0.214E+00 0.255E+00
   0.669E+01 0.525E+01 -.112E+02   -.646E+01 -.506E+01 0.109E+02   -.233E+00 -.201E+00 0.280E+00
   0.213E+02 -.168E+02 0.259E+02   -.210E+02 0.166E+02 -.254E+02   -.268E+00 0.237E+00 -.497E+00
   -.192E+02 0.151E+02 0.240E+02   0.189E+02 -.150E+02 -.236E+02   0.270E+00 -.990E-01 -.336E+00
   -.162E+03 0.161E+03 0.598E+02   0.161E+03 -.160E+03 -.610E+02   0.988E+00 -.102E+01 0.123E+01
   0.160E+03 -.165E+03 0.590E+02   -.159E+03 0.164E+03 -.603E+02   -.108E+01 0.117E+01 0.141E+01
   -.159E+03 -.159E+03 0.543E+02   0.158E+03 0.158E+03 -.556E+02   0.102E+01 0.113E+01 0.130E+01
   0.156E+03 0.157E+03 0.529E+02   -.155E+03 -.156E+03 -.542E+02   -.115E+01 -.107E+01 0.140E+01
   0.170E+03 0.169E+03 -.372E+02   -.169E+03 -.167E+03 0.384E+02   -.102E+01 -.111E+01 -.125E+01
   -.167E+03 -.167E+03 -.341E+02   0.166E+03 0.166E+03 0.354E+02   0.111E+01 0.104E+01 -.137E+01
   0.248E+03 -.246E+03 -.151E+03   -.246E+03 0.244E+03 0.150E+03   -.230E+01 0.258E+01 0.124E+01
   -.239E+03 0.256E+03 -.152E+03   0.237E+03 -.253E+03 0.152E+03   0.239E+01 -.222E+01 0.219E+00
   -.664E+02 0.467E+02 -.624E+01   0.712E+02 -.467E+02 0.912E+01   -.486E+01 -.166E-01 -.289E+01
   -.162E+02 0.785E+02 -.264E+02   0.131E+02 -.830E+02 0.282E+02   0.307E+01 0.445E+01 -.177E+01
   -.570E+02 0.403E+02 0.495E+02   0.580E+02 -.412E+02 -.550E+02   -.960E+00 0.850E+00 0.548E+01
   0.664E+02 -.465E+02 -.633E+01   -.712E+02 0.465E+02 0.918E+01   0.486E+01 0.111E-01 -.287E+01
   0.161E+02 -.785E+02 -.264E+02   -.131E+02 0.829E+02 0.282E+02   -.307E+01 -.445E+01 -.177E+01
   0.567E+02 -.404E+02 0.496E+02   -.576E+02 0.412E+02 -.551E+02   0.936E+00 -.845E+00 0.549E+01
   -.461E+02 -.658E+02 -.654E+01   0.461E+02 0.706E+02 0.945E+01   0.194E-01 -.484E+01 -.292E+01
   -.779E+02 -.170E+02 -.260E+02   0.824E+02 0.140E+02 0.278E+02   -.444E+01 0.309E+01 -.176E+01
   -.401E+02 -.572E+02 0.506E+02   0.409E+02 0.582E+02 -.560E+02   -.851E+00 -.989E+00 0.547E+01
   0.461E+02 0.658E+02 -.646E+01   -.461E+02 -.706E+02 0.937E+01   -.187E-01 0.484E+01 -.292E+01
   0.782E+02 0.171E+02 -.258E+02   -.826E+02 -.140E+02 0.276E+02   0.445E+01 -.308E+01 -.177E+01
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 -----------------------------------------------------------------------------------------------
   -.207E+02 -.217E+02 0.628E+01   -.151E-11 -.426E-12 0.796E-12   0.207E+02 0.217E+02 -.627E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.92347      6.93572      0.00191        -0.000912     -0.001476      0.002125
      0.00349      0.01803     14.80607         0.003513     -0.001838      0.003078
     13.84742      6.94271      7.40428        -0.004632      0.004974     -0.004070
      6.92013     13.88570      7.40740         0.000349     -0.004168     -0.002063
     11.55458      9.25078      3.04632        -0.005646      0.010470     -0.010764
      9.22622     11.58215      3.04825         0.000961     -0.005459     -0.008095
     11.56122     11.58718     10.45351        -0.001330     -0.006424     -0.008012
      9.22266      9.25106     10.45390         0.000890      0.006805     -0.008594
      2.28899      2.30762      4.36307         0.000272      0.004634      0.007384
      4.62385      4.64067      4.36201        -0.002219     -0.005668      0.007620
      2.36796      4.56746     11.61131        -0.006623      0.005977      0.022512
      4.55371      2.36063     11.63885         0.007622     -0.001672      0.012899
     11.07347      6.62834      1.80930        -0.014742      0.001094     -0.011060
      9.53586      5.74515      1.60250         0.010665      0.008983     -0.007049
     10.32570      6.44827      0.18409        -0.001823     -0.000568      0.013287
      9.70346      0.32005      1.80150         0.013582      0.001495     -0.010505
     11.24329      1.20205      1.59937        -0.010979     -0.004188     -0.007630
     10.45744      0.49863      0.17894         0.001633      0.003086      0.012494
      0.32611     11.08969      9.21371         0.003024     -0.012549     -0.011045
      1.20788      9.55200      8.99969        -0.010389      0.008676     -0.007744
      0.50685     10.35053      7.58475        -0.001116     -0.003304      0.012370
      6.60015      9.74321      9.21713         0.000729      0.011491     -0.010267
      5.71846     11.28020      9.00428         0.008850     -0.011451     -0.005517
      6.41865     10.48295      7.58839         0.002739      0.002039      0.013746
      2.78211     13.57086      5.60081         0.013377      0.001951      0.011357
      4.31726     12.68733      5.81716        -0.011079      0.011291      0.009716
      3.52364     13.40290      7.22945        -0.000448      0.002053     -0.012768
      4.14299      7.26363      5.59495        -0.012347     -0.000318      0.010818
      2.60724      8.14855      5.80489         0.012368     -0.010004      0.006707
      3.39647      7.44351      7.22209        -0.000707      0.000334     -0.012957
     13.53689      4.15564     12.99154         0.008727     -0.014054      0.009698
     12.65889      2.61587     13.20159         0.009370      0.015389      0.005968
     13.35920      3.40876     14.61912         0.004559      0.000525     -0.015638
      7.25307      2.79987     13.01273        -0.003541      0.005323      0.015339
      8.12663      4.34425     13.21836        -0.014453     -0.016615      0.006251
      7.44168      3.54319     14.63901        -0.003191     -0.003250     -0.010694
      2.77282      7.24834     13.00016         0.012392     -0.006971      0.009744
      4.30780      8.13718     13.20755        -0.014410     -0.013879      0.004866
      3.51370      7.44120     14.62720        -0.001471     -0.001149     -0.013042
      4.15930     13.56773     13.01533        -0.007364      0.003529      0.010716
      2.61686     12.69104     13.21774         0.020595      0.004940      0.004905
      3.40018     13.39717     14.63790         0.001410      0.003888     -0.014278
     13.52109      2.80556      5.59465        -0.000648      0.012351      0.013563
     12.64207      4.34360      5.81215         0.009376     -0.011854      0.010114
     13.35327      3.54652      7.22477         0.001620      0.001698     -0.011411
      7.25495      4.14832      5.58827        -0.001126     -0.011073      0.011586
      8.13239      2.60945      5.80017        -0.009391      0.012366      0.006445
      7.43235      3.40532      7.21674         0.000718      0.000295     -0.012909
     11.07169      0.31994      9.20563        -0.013637      0.002284     -0.009184
      9.53811      1.20847      8.99867         0.008062     -0.009478     -0.006536
     10.32746      0.50321      7.58030        -0.003794     -0.002640      0.014393
      9.70311      6.63478      9.20970         0.012442     -0.001394     -0.011306
     11.23818      5.74682      9.00131        -0.009506      0.009743     -0.006928
     10.44631      6.44902      7.58295         0.002966      0.001563      0.013299
      0.32792      9.73876      1.81433        -0.001176      0.014814     -0.010791
      1.20583     11.27935      1.60404        -0.007884     -0.011060     -0.006943
      0.50591     10.48429      0.18722         0.000959      0.001440      0.013132
      6.59563     11.08724      1.81275        -0.000443     -0.012542     -0.011573
      5.71977      9.54578      1.60285         0.007045      0.010657     -0.007189
      6.42012     10.34102      0.18622        -0.002174     -0.001604      0.011582
      4.04917      4.07472      9.75194         0.007222     -0.001153     -0.005022
      9.37802      7.86121      1.46696         0.004333     -0.003519     -0.001721
     10.12949      6.60015      1.25435         0.000395     -0.002655     -0.003363
     12.18214      7.52677      5.06438        -0.009636     -0.006038     -0.003855
     11.40273     12.96803      1.46551        -0.001641      0.005586     -0.000774
     10.64961      0.34757      1.25004         0.002109      0.005339     -0.004233
      8.58330     13.29969      5.07275         0.003180      0.003274      0.001587
     12.94279      9.40045      8.86458         0.005985      0.002587     -0.001671
      0.35408     10.14853      8.65374         0.001242     -0.000710     -0.002423
     13.28866     12.21976     12.47754         0.014238     -0.009588     -0.002020
      7.83592     11.43321      8.86782        -0.004527     -0.002375      0.000466
      6.57225     10.68440      8.65740         0.002043     -0.002657     -0.000956
      7.49315      8.62145     12.47590        -0.010089      0.007765     -0.002145
      4.47170      0.92425      5.93977        -0.005322     -0.002063      0.003190
      3.72437     13.54546      6.15877        -0.001613     -0.000735      0.006255
      1.65750      0.57892      2.34464         0.013078     -0.007866      0.002658
      2.44783      6.03174      5.93904         0.003827      0.008500      0.002840
      3.20013      7.29251      6.15178        -0.000321      0.002126      0.000984
      5.26055      6.36669      2.34425        -0.008386      0.006486     -0.000743
      0.92203      2.46555     13.33314        -0.007314      0.000530      0.001363
     13.51185      3.21355     13.54877         0.000841      0.006023      0.003214
      0.54294      5.31131      9.74389        -0.010756     -0.004514      0.000303
      6.00938      4.48067     13.36470         0.005244     -0.008897      0.006302
      7.27914      3.74180     13.57089        -0.003499     -0.008902      0.005204
      6.35459      1.66836      9.74067         0.010862      0.018936     -0.007256
      4.46562      6.02010     13.35506        -0.004416     -0.002331      0.002698
      3.71434      7.28299     13.55859        -0.002193      0.001101     -0.000566
      1.65119      6.39007      9.72514         0.012028      0.016619      0.000242
      2.46342      0.92429     13.34030         0.005347     -0.007047     -0.005440
      3.21313     13.54481     13.56532         0.005985     -0.002137      0.001171
      5.30387      0.54353      9.75735        -0.000124     -0.009993     -0.002993
      0.90755      4.49428      5.93757        -0.006108     -0.001899      0.004056
     13.49742      3.74699      6.15418        -0.000730      0.000362      0.005058
      0.56294      1.67407      2.34311        -0.009827      0.009070     -0.001136
      6.01472      2.46004      5.93688         0.003551      0.004345      0.003639
      7.27940      3.20662      6.14706        -0.001232      0.002658      0.004642
      6.35540      5.27292      2.34754         0.008013     -0.006669     -0.000509
      9.37912     12.97214      8.86447         0.004100      0.003902      0.002833
     10.12811      0.35137      8.64993         0.000072      0.001868     -0.000366
     12.19432     13.31503     12.47797        -0.010539      0.010840     -0.005645
     11.39884      7.86308      8.86374        -0.001336     -0.006860     -0.001918
     10.64573      6.60226      8.65240        -0.001684      0.000046     -0.003990
      8.58708      7.52637     12.47769         0.009147     -0.011580     -0.001833
     12.94271     11.42991      1.46781         0.002925     -0.001370     -0.001863
      0.35321     10.68150      1.25716         0.001913     -0.000657     -0.003328
     13.27722      8.61884      5.06420         0.004890      0.008592     -0.004201
      7.83650      9.39824      1.46847        -0.003900      0.003503     -0.002631
      6.57215     10.14405      1.25632        -0.001726     -0.000296     -0.005262
      7.49504     12.20398      5.06474        -0.013735     -0.014468      0.000030
      9.86714      8.92824      2.10456        -0.005552      0.005280     -0.007515
     10.91274     11.90378      2.10707         0.005958     -0.000213     -0.003999
     11.88417      9.89280      9.50969        -0.003014     -0.003003      0.000747
      8.89708     10.94294      9.51047         0.003258      0.002111     -0.000175
      3.98310      1.98775      5.29984         0.004211      0.004996      0.004167
      2.93586      4.96447      5.30086        -0.003247     -0.005645      0.002353
      1.97915      2.94186     12.67373         0.002040     -0.012022     -0.007075
      4.94641      3.98829     12.72718        -0.007206      0.001608      0.007184
      3.98298      4.95233     12.71743         0.001840     -0.004994      0.006450
      2.93799      1.98202     12.67654        -0.008104     -0.000936     -0.010301
      1.97108      4.00213      5.29949         0.004485      0.003811      0.002129
      4.94852      2.94978      5.29876        -0.004062     -0.003608      0.004000
      9.86886     11.91225      9.50869        -0.002763     -0.003199     -0.000544
     10.91168      8.92433      9.50899         0.001572      0.003586      0.000270
     11.87711     10.94023      2.10780        -0.002412      0.009403     -0.004538
      8.90224      9.89091      2.10555         0.003627     -0.004264     -0.007811
      8.10800      8.12866      1.04914        -0.000439      0.001393      0.000189
     12.67232     12.69800      1.04626         0.000183      0.001404      0.000196
     12.66651      8.13380      8.44027        -0.003773      0.004118      0.001964
      8.11023     12.70016      8.44406         0.001372     -0.003257      0.004933
      5.74305      1.19268      6.35672        -0.002406      0.003330      0.002278
      1.17839      5.76442      6.35561         0.001979     -0.002187     -0.001922
      1.19697      1.20057     13.77009         0.002543     -0.002524     -0.001285
      5.73593      5.75410     13.78008        -0.001806     -0.006232      0.002824
     12.20388      6.63087      5.93409        -0.002478     -0.015501      0.007762
     11.30111      7.63109      4.13559        -0.008440      0.000823     -0.005455
      8.54796      0.31149      5.94797        -0.012455      0.002462      0.011620
      9.46901     13.20475      4.14855        -0.004855     -0.000808      0.008102
      0.33076     12.24463     13.35008         0.017566      0.000048      0.003961
     13.18452     11.33891     11.55110         0.004992     -0.004560     -0.003677
      6.59719      8.59774     13.34691        -0.014677     -0.001194      0.004898
      7.59814      9.50110     11.54751        -0.002153      0.004454     -0.003467
      1.63622     13.56280      1.47537         0.004294     -0.010061     -0.007960
      2.53681      0.68108      3.27416         0.003638     -0.000806      0.004366
      5.28737      7.26328      1.47447        -0.003137      0.010607     -0.008297
      4.37875      6.26448      3.27157        -0.007161      0.001442      0.004819
     13.50172      5.33505      8.86433        -0.011633      0.002126     -0.011881
      0.61222      4.46195     10.69541        -0.006869     -0.004168      0.004618
      7.26067      1.66142      8.87886         0.014350      0.012509     -0.010685
      6.22751      2.55908     10.65626         0.002094      0.020065     -0.007783
      1.62791      7.27985      8.84250         0.004340      0.017762     -0.004744
      2.53103      6.30078     10.64995         0.004290      0.007955      0.009460
      5.33251     13.55468      8.85062         0.017350     -0.011755     -0.001279
      4.47316      0.57454     10.72457        -0.003173     -0.001058      0.004219
     13.51972      1.64828      1.47282        -0.009259      0.005536     -0.008592
      0.66539      2.55399      3.27250        -0.003456      0.006709      0.007532
      7.25523      5.29824      1.48166         0.011922     -0.004024     -0.005250
      6.24990      4.39338      3.27706         0.001570     -0.008073      0.006006
     12.21671      0.32854     13.35117         0.004384      0.015101      0.004328
     11.31236     13.21332     11.55276         0.000492      0.001288     -0.001058
      8.56103      6.63184     13.35085        -0.000311     -0.014171      0.003982
      9.46840      7.62757     11.55100         0.004698     -0.003100     -0.003867
      0.32055      8.59407      5.93323         0.015922      0.002637      0.008061
     13.17413      9.50020      4.13528         0.001467      0.007382     -0.004796
      6.59563     12.22297      5.92979        -0.020131     -0.012826      0.002582
      7.60825     11.32610      4.13322        -0.002628     -0.009626     -0.005018
      3.43776      3.46984     10.21007        -0.002364     -0.008720      0.000950
 -----------------------------------------------------------------------------------
    total drift:                               -0.018436     -0.007783      0.011508


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1089.42207694 eV

  energy  without entropy=    -1089.42207074  energy(sigma->0) =    -1089.42207384
 


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


    POTLOK:  cpu time    0.4517: real time    0.4523


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


 stress matrix after NEB project (eV)
     -2.38168     -0.99220      0.72818
     -0.99220     -2.11557     -0.47861
      0.72818     -0.47861     -1.19156
  FORCES: max atom, RMS     0.024215    0.012720
  FORCE total and by dimension    0.163885    0.022512
  Stress total and by dimension    3.880130    2.381682
 writing wavefunctions
     LOOP+:  cpu time   53.4762: real time   54.1590
    4ORBIT:  cpu time    0.0000: real time    0.0001
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.332   0.351   9.088   9.771
  2        0.331   0.351   9.088   9.770
  3        0.336   0.359   9.080   9.776
  4        0.337   0.359   9.072   9.767
  5        0.398   0.400   9.110   9.908
  6        0.398   0.399   9.104   9.901
  7        0.393   0.390   9.114   9.897
  8        0.395   0.394   9.109   9.897
  9        0.396   0.396   9.109   9.901
 10        0.398   0.398   9.110   9.906
 11        0.373   0.438   9.050   9.862
 12        0.375   0.442   9.059   9.876
 13        0.639   0.045   0.000   0.684
 14        0.629   0.046   0.000   0.675
 15        0.630   0.045   0.000   0.675
 16        0.639   0.045   0.000   0.684
 17        0.629   0.046   0.000   0.675
 18        0.630   0.045   0.000   0.675
 19        0.639   0.045   0.000   0.684
 20        0.629   0.046   0.000   0.675
 21        0.631   0.045   0.000   0.676
 22        0.639   0.045   0.000   0.684
 23        0.629   0.046   0.000   0.675
 24        0.631   0.045   0.000   0.676
 25        0.639   0.045   0.000   0.684
 26        0.630   0.046   0.000   0.676
 27        0.630   0.045   0.000   0.675
 28        0.639   0.045   0.000   0.684
 29        0.630   0.046   0.000   0.675
 30        0.630   0.045   0.000   0.675
 31        0.638   0.045   0.000   0.684
 32        0.630   0.046   0.000   0.676
 33        0.631   0.045   0.000   0.676
 34        0.639   0.045   0.000   0.684
 35        0.630   0.046   0.000   0.675
 36        0.631   0.045   0.000   0.676
 37        0.638   0.045   0.000   0.683
 38        0.630   0.046   0.000   0.676
 39        0.631   0.045   0.000   0.676
 40        0.638   0.045   0.000   0.684
 41        0.630   0.046   0.000   0.675
 42        0.631   0.045   0.000   0.676
 43        0.639   0.045   0.000   0.684
 44        0.630   0.046   0.000   0.676
 45        0.630   0.045   0.000   0.675
 46        0.639   0.045   0.000   0.684
 47        0.630   0.046   0.000   0.676
 48        0.630   0.045   0.000   0.675
 49        0.639   0.045   0.000   0.683
 50        0.630   0.046   0.000   0.676
 51        0.631   0.045   0.000   0.676
 52        0.639   0.045   0.000   0.684
 53        0.629   0.046   0.000   0.675
 54        0.631   0.045   0.000   0.676
 55        0.639   0.045   0.000   0.684
 56        0.629   0.046   0.000   0.675
 57        0.630   0.045   0.000   0.675
 58        0.639   0.045   0.000   0.684
 59        0.629   0.046   0.000   0.675
 60        0.630   0.045   0.000   0.675
 61        0.630   0.120   0.000   0.750
 62        0.865   1.742   0.000   2.607
 63        0.840   1.822   0.000   2.662
 64        0.871   1.717   0.000   2.588
 65        0.864   1.742   0.000   2.607
 66        0.840   1.822   0.000   2.662
 67        0.871   1.716   0.000   2.587
 68        0.865   1.745   0.000   2.610
 69        0.840   1.822   0.000   2.662
 70        0.871   1.717   0.000   2.588
 71        0.865   1.745   0.000   2.610
 72        0.840   1.822   0.000   2.662
 73        0.871   1.716   0.000   2.587
 74        0.864   1.744   0.000   2.608
 75        0.840   1.822   0.000   2.662
 76        0.871   1.715   0.000   2.587
 77        0.864   1.743   0.000   2.608
 78        0.840   1.822   0.000   2.662
 79        0.871   1.716   0.000   2.588
 80        0.863   1.742   0.000   2.606
 81        0.840   1.822   0.000   2.662
 82        0.871   1.717   0.000   2.588
 83        0.863   1.743   0.000   2.606
 84        0.839   1.822   0.000   2.661
 85        0.872   1.719   0.000   2.591
 86        0.864   1.743   0.000   2.607
 87        0.839   1.822   0.000   2.661
 88        0.871   1.716   0.000   2.587
 89        0.863   1.741   0.000   2.604
 90        0.840   1.823   0.000   2.663
 91        0.871   1.720   0.000   2.590
 92        0.864   1.744   0.000   2.608
 93        0.840   1.822   0.000   2.662
 94        0.871   1.716   0.000   2.587
 95        0.865   1.744   0.000   2.608
 96        0.840   1.822   0.000   2.662
 97        0.871   1.716   0.000   2.588
 98        0.865   1.745   0.000   2.610
 99        0.840   1.822   0.000   2.661
100        0.871   1.716   0.000   2.587
101        0.865   1.745   0.000   2.610
102        0.840   1.822   0.000   2.662
103        0.871   1.716   0.000   2.587
104        0.865   1.742   0.000   2.607
105        0.840   1.822   0.000   2.662
106        0.871   1.717   0.000   2.588
107        0.864   1.742   0.000   2.606
108        0.840   1.822   0.000   2.662
109        0.871   1.718   0.000   2.589
110        1.240   2.635   0.000   3.876
111        1.239   2.637   0.000   3.876
112        1.244   2.626   0.000   3.870
113        1.244   2.626   0.000   3.870
114        1.240   2.637   0.000   3.878
115        1.240   2.636   0.000   3.876
116        1.242   2.634   0.000   3.877
117        1.242   2.626   0.000   3.868
118        1.244   2.626   0.000   3.870
119        1.239   2.636   0.000   3.875
120        1.240   2.638   0.000   3.878
121        1.241   2.635   0.000   3.875
122        1.244   2.626   0.000   3.870
123        1.243   2.627   0.000   3.870
124        1.240   2.635   0.000   3.875
125        1.239   2.636   0.000   3.875
126        1.240   2.667   0.000   3.907
127        1.240   2.667   0.000   3.907
128        1.240   2.669   0.000   3.909
129        1.240   2.669   0.000   3.909
130        1.239   2.671   0.000   3.910
131        1.239   2.671   0.000   3.910
132        1.239   2.665   0.000   3.904
133        1.239   2.664   0.000   3.904
134        1.584   3.537   0.000   5.121
135        1.579   3.526   0.000   5.105
136        1.584   3.534   0.000   5.118
137        1.579   3.524   0.000   5.103
138        1.584   3.537   0.000   5.121
139        1.579   3.527   0.000   5.106
140        1.584   3.537   0.000   5.120
141        1.579   3.527   0.000   5.106
142        1.584   3.538   0.000   5.122
143        1.579   3.528   0.000   5.106
144        1.584   3.537   0.000   5.121
145        1.579   3.526   0.000   5.105
146        1.583   3.536   0.000   5.119
147        1.581   3.524   0.000   5.105
148        1.585   3.532   0.000   5.117
149        1.581   3.518   0.000   5.099
150        1.583   3.537   0.000   5.120
151        1.580   3.524   0.000   5.104
152        1.583   3.531   0.000   5.114
153        1.582   3.519   0.000   5.101
154        1.584   3.538   0.000   5.122
155        1.579   3.528   0.000   5.106
156        1.584   3.537   0.000   5.121
157        1.579   3.527   0.000   5.105
158        1.584   3.536   0.000   5.120
159        1.579   3.527   0.000   5.106
160        1.584   3.537   0.000   5.121
161        1.579   3.527   0.000   5.106
162        1.584   3.537   0.000   5.121
163        1.579   3.526   0.000   5.105
164        1.584   3.537   0.000   5.121
165        1.579   3.525   0.000   5.104
166        1.567   3.480   0.000   5.046
------------------------------------------------
tot      158.631 271.404 109.093 539.128
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.007   0.001  -0.561  -0.567
  2       -0.007   0.003  -0.543  -0.548
  3        0.006  -0.002   0.590   0.594
  4        0.007  -0.005   0.572   0.575
  5       -0.006  -0.004   0.463   0.453
  6        0.005   0.003  -0.471  -0.463
  7        0.006   0.004  -0.507  -0.497
  8        0.006   0.004  -0.513  -0.503
  9       -0.006  -0.003   0.511   0.502
 10        0.006   0.004  -0.471  -0.461
 11       -0.004   0.001   0.546   0.544
 12        0.002   0.003  -0.300  -0.295
 13       -0.000  -0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15       -0.000  -0.000   0.000  -0.000
 16        0.000   0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20        0.000   0.000   0.000   0.000
 21        0.000  -0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25       -0.000  -0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31       -0.000  -0.000   0.000  -0.000
 32        0.000   0.000   0.000   0.000
 33       -0.000  -0.000   0.000  -0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37        0.000  -0.000   0.000   0.000
 38       -0.000  -0.000   0.000  -0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000   0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49       -0.000   0.000   0.000  -0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52       -0.000   0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54        0.000  -0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58        0.000   0.000   0.000   0.000
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61       -0.003   0.002   0.000  -0.000
 62       -0.000  -0.001   0.000  -0.001
 63       -0.000  -0.000   0.000  -0.000
 64       -0.001  -0.004   0.000  -0.004
 65       -0.001  -0.000   0.000  -0.002
 66       -0.000   0.000   0.000   0.000
 67        0.001  -0.001   0.000   0.000
 68       -0.001  -0.002   0.000  -0.003
 69        0.000  -0.000   0.000  -0.000
 70        0.001   0.004   0.000   0.005
 71       -0.002  -0.002   0.000  -0.003
 72        0.000  -0.000   0.000  -0.000
 73        0.001   0.004   0.000   0.004
 74        0.001  -0.000   0.000   0.001
 75        0.000  -0.000   0.000  -0.000
 76       -0.001  -0.000   0.000  -0.001
 77        0.000   0.000   0.000   0.001
 78        0.000   0.000   0.000   0.001
 79        0.001   0.004   0.000   0.004
 80        0.001   0.001   0.000   0.002
 81       -0.000  -0.000   0.000  -0.000
 82       -0.001  -0.004   0.000  -0.005
 83       -0.002  -0.002   0.000  -0.003
 84       -0.000   0.000   0.000   0.000
 85        0.000  -0.002   0.000  -0.002
 86       -0.001  -0.000   0.000  -0.001
 87       -0.000  -0.000   0.000  -0.000
 88       -0.001  -0.004   0.000  -0.004
 89       -0.001   0.001   0.000   0.001
 90       -0.000   0.000   0.000   0.000
 91        0.000  -0.002   0.000  -0.001
 92        0.001  -0.000   0.000   0.001
 93        0.000  -0.000   0.000  -0.000
 94       -0.001  -0.000   0.000  -0.001
 95        0.000   0.001   0.000   0.001
 96        0.000   0.000   0.000   0.001
 97        0.001   0.004   0.000   0.004
 98       -0.001  -0.002   0.000  -0.003
 99        0.000  -0.000   0.000  -0.000
100        0.001   0.004   0.000   0.005
101       -0.002  -0.002   0.000  -0.003
102        0.000  -0.000   0.000  -0.000
103        0.001   0.004   0.000   0.004
104       -0.000  -0.001   0.000  -0.001
105       -0.000  -0.000   0.000  -0.001
106       -0.001  -0.004   0.000  -0.004
107       -0.001  -0.000   0.000  -0.002
108       -0.000   0.000   0.000   0.000
109        0.001  -0.000   0.000   0.001
110        0.011   0.039   0.000   0.050
111       -0.013  -0.047   0.000  -0.061
112       -0.015  -0.046   0.000  -0.061
113       -0.016  -0.046   0.000  -0.062
114        0.014   0.050   0.000   0.064
115       -0.012  -0.040   0.000  -0.052
116        0.011   0.036   0.000   0.047
117       -0.013  -0.046   0.000  -0.059
118        0.010   0.037   0.000   0.047
119       -0.009  -0.028   0.000  -0.036
120        0.014   0.051   0.000   0.065
121       -0.012  -0.039   0.000  -0.051
122       -0.015  -0.045   0.000  -0.060
123       -0.015  -0.047   0.000  -0.063
124        0.011   0.039   0.000   0.050
125       -0.014  -0.049   0.000  -0.063
126       -0.011  -0.046   0.000  -0.057
127       -0.012  -0.047   0.000  -0.059
128        0.012   0.046   0.000   0.058
129        0.012   0.047   0.000   0.058
130        0.012   0.053   0.000   0.065
131        0.012   0.053   0.000   0.065
132       -0.012  -0.051   0.000  -0.063
133       -0.011  -0.050   0.000  -0.061
134        0.003   0.065   0.000   0.068
135        0.004   0.087   0.000   0.091
136        0.002   0.041   0.000   0.044
137       -0.004  -0.070   0.000  -0.074
138       -0.002  -0.068   0.000  -0.070
139       -0.004  -0.092   0.000  -0.096
140       -0.002  -0.065   0.000  -0.067
141       -0.004  -0.091   0.000  -0.096
142       -0.002  -0.022   0.000  -0.024
143        0.004   0.083   0.000   0.087
144       -0.003  -0.064   0.000  -0.067
145       -0.004  -0.087   0.000  -0.091
146        0.003   0.074   0.000   0.076
147        0.004   0.093   0.000   0.097
148        0.002   0.043   0.000   0.045
149       -0.002  -0.012   0.000  -0.014
150        0.003   0.072   0.000   0.075
151        0.004   0.087   0.000   0.091
152        0.003   0.060   0.000   0.062
153       -0.003  -0.055   0.000  -0.058
154       -0.002  -0.020   0.000  -0.021
155        0.004   0.083   0.000   0.087
156       -0.002  -0.063   0.000  -0.066
157       -0.004  -0.086   0.000  -0.090
158       -0.002  -0.065   0.000  -0.068
159       -0.004  -0.091   0.000  -0.095
160       -0.003  -0.066   0.000  -0.069
161       -0.004  -0.092   0.000  -0.097
162        0.003   0.065   0.000   0.068
163        0.004   0.087   0.000   0.091
164        0.002   0.024   0.000   0.026
165       -0.004  -0.071   0.000  -0.075
166        0.002   0.140   0.000   0.142
------------------------------------------------
tot       -0.073  -0.248  -0.683  -1.004
 

 total amount of memory used by VASP on root node    84297. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       5428. kBytes
   fftplans  :       6211. kBytes
   grid      :      20065. kBytes
   one-center:        108. kBytes
   wavefun   :      22485. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      118.700
                            User time (sec):      116.013
                          System time (sec):        2.687
                         Elapsed time (sec):      123.931
  
                   Maximum memory used (kb):      362016.
                   Average memory used (kb):           0.
  
                          Minor page faults:        87549
                          Major page faults:            6
                 Voluntary context switches:        31359
