 vasp.5.4.1 24Jun15 (build Nov 04 2015 15:37:08) gamma-only                     
  
 executed on           IFC91_ompi date 2018.02.01  12:03:41
 running on   48 total cores
 distrk:  each k-point on   48 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  24 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE I 08Apr2002                   
 POTCAR:    PAW_PBE N 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 I 08Apr2002                   
   VRHFIN =I : s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   315.8678 eV,   23.2156 Ry                                         
                                                                                
   TITEL  = PAW_PBE I 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =  126.904; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.810; RWIGS  =    1.487    wigner-seitz radius (au A)           
   ENMAX  =  175.647; ENMIN  =  131.735 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  370.139                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.392    radius for radial grids                                 
   RDEPT  =    2.170    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   13 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -32976.3739   2.0000                                         
     2  0  0.50     -5094.5933   2.0000                                         
     2  1  1.50     -4572.0131   6.0000                                         
     3  0  0.50     -1028.2813   2.0000                                         
     3  1  1.50      -859.0250   6.0000                                         
     3  2  2.50      -605.7620  10.0000                                         
     4  0  0.50      -180.5540   2.0000                                         
     4  1  1.50      -127.5306   6.0000                                         
     4  2  2.50       -50.2720  10.0000                                         
     5  0  0.50       -17.4058   2.0000                                         
     5  1  0.50        -7.0851   5.0000                                         
     5  2  1.50        -7.0750   0.0000                                         
     4  3  2.50        -7.0750   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -17.4058016     23  2.300                                             
     0    -18.7663842     23  2.300                                             
     1     -7.0850686     23  2.300                                             
     1     -4.2150896     23  2.300                                             
     2     -7.0750295     23  2.300                                             
     3     -1.3605826     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Cu 22Jun2005                  :
 energy of atom  1       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE I 08Apr2002                   :
 energy of atom  4       EATOM= -315.8678
 kinetic energy error for atom=    0.0009 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  5       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
 
 
 POSCAR: Cu  H  C  I  N                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.433  0.185  0.099- 105 1.99  98 2.59   3 2.60  13 2.61  15 2.61 103 2.71  97 2.96
   2  0.757  0.063  0.065- 113 1.88 106 1.88 102 3.04
   3  0.414  0.314  0.248- 108 1.99  97 2.59  13 2.60  15 2.60   1 2.60 104 2.72  98 2.96
   4  0.500  0.435  0.692- 116 1.88 109 1.88 101 3.02
   5  0.750  0.833  0.932- 111 1.99 100 2.58  11 2.60   9 2.60   7 2.61 102 2.72  99 2.97
   6  0.192  0.189  0.257- 110 1.88 112 1.88 104 3.06
   7  0.600  0.666  0.913- 114 1.99  99 2.59  11 2.60   9 2.60   5 2.61 101 2.72 100 2.95
   8  0.565  0.307  1.000- 107 1.88 115 1.88 103 3.02
   9  0.568  0.816  0.901- 117 1.99 102 2.59   5 2.60   7 2.60  11 2.61  99 2.71 101 2.97
  10  0.243  0.937  0.933- 125 1.88 118 1.89  98 3.04
  11  0.586  0.685  0.751- 120 1.99 101 2.58   5 2.60   7 2.60   9 2.61 100 2.72 102 2.96
  12  0.500  0.566  0.308- 128 1.88 121 1.88  97 3.02
  13  0.251  0.166  0.067- 123 1.99 104 2.58   3 2.60  15 2.60   1 2.61  98 2.71 103 2.97
  14  0.807  0.811  0.742- 122 1.88 124 1.89 100 3.05
  15  0.400  0.335  0.086- 126 1.99 103 2.59   3 2.60  13 2.60   1 2.61  97 2.72 104 2.94
  16  0.435  0.693  0.999- 119 1.88 127 1.88  99 3.02
  17  0.729  0.288  0.968-  67 1.10
  18  0.720  0.159  0.911-  67 1.10
  19  0.823  0.266  0.037-  67 1.10
  20  0.502  0.043  0.164-  68 1.10
  21  0.639  0.102  0.240-  68 1.10
  22  0.569  0.976  0.120-  68 1.10
  23  0.179  0.211  0.440-  71 1.10
  24  0.251  0.340  0.561-  71 1.10
  25  0.270  0.232  0.556-  71 1.10
  26  0.621  0.456  0.458-  72 1.10
  27  0.638  0.397  0.537-  72 1.10
  28  0.643  0.523  0.591-  72 1.10
  29  0.939  0.258  0.230-  75 1.10
  30  0.060  0.307  0.221-  75 1.10
  31  0.055  0.281  0.323-  75 1.10
  32  0.959  0.835  0.002-  76 1.10
  33  0.039  0.897  0.138-  76 1.10
  34  0.092  0.945  0.065-  76 1.10
  35  0.467  0.239  0.678-  79 1.10
  36  0.409  0.191  0.750-  79 1.10
  37  0.536  0.213  0.770-  79 1.10
  38  0.665  0.661  0.120-  80 1.10
  39  0.741  0.599  0.136-  80 1.10
  40  0.620  0.550  0.142-  80 1.10
  41  0.264  0.705  0.022-  83 1.10
  42  0.280  0.837  0.087-  83 1.10
  43  0.176  0.737  0.959-  83 1.10
  44  0.500  0.959  0.835-  84 1.10
  45  0.363  0.900  0.759-  84 1.10
  46  0.432  0.026  0.879-  84 1.10
  47  0.821  0.789  0.559-  87 1.10
  48  0.749  0.660  0.439-  87 1.10
  49  0.730  0.768  0.444-  87 1.10
  50  0.379  0.544  0.541-  88 1.10
  51  0.362  0.602  0.463-  88 1.10
  52  0.357  0.477  0.408-  88 1.10
  53  0.061  0.742  0.770-  91 1.10
  54  0.940  0.693  0.779-  91 1.10
  55  0.944  0.718  0.676-  91 1.10
  56  0.042  0.165  0.998-  92 1.10
  57  0.961  0.103  0.862-  92 1.10
  58  0.908  0.055  0.934-  92 1.10
  59  0.532  0.762  0.321-  95 1.10
  60  0.590  0.810  0.249-  95 1.10
  61  0.464  0.787  0.229-  95 1.10
  62  0.335  0.339  0.880-  96 1.10
  63  0.259  0.401  0.863-  96 1.10
  64  0.380  0.450  0.857-  96 1.10
  65  0.598  0.114  0.105- 105 1.34 106 1.37  68 1.48
  66  0.672  0.192  0.031- 107 1.34 106 1.36  67 1.48
  67  0.740  0.228  0.984-  17 1.10  19 1.10  18 1.10  66 1.48
  68  0.575  0.055  0.160-  20 1.10  22 1.10  21 1.10  65 1.48
  69  0.489  0.384  0.483- 108 1.34 109 1.37  72 1.48
  70  0.339  0.307  0.479- 110 1.34 109 1.36  71 1.48
  71  0.255  0.270  0.510-  23 1.10  25 1.10  24 1.10  70 1.48
  72  0.604  0.444  0.519-  26 1.10  28 1.10  27 1.10  69 1.48
  73  0.983  0.991  0.097- 111 1.34 112 1.37  76 1.48
  74  0.979  0.138  0.172- 113 1.34 112 1.36  75 1.48
  75  0.010  0.252  0.240-  29 1.10  31 1.10  30 1.10  74 1.48
  76  0.020  0.913  0.074-  32 1.10  34 1.10  33 1.10  73 1.48
  77  0.605  0.506  0.989- 114 1.34 115 1.37  80 1.48
  78  0.531  0.359  0.838- 116 1.34 115 1.36  79 1.48
  79  0.483  0.244  0.754-  35 1.10  37 1.10  36 1.10  78 1.48
  80  0.660  0.584  0.103-  38 1.10  40 1.10  39 1.10  77 1.48
  81  0.403  0.886  0.894- 117 1.34 118 1.37  84 1.48
  82  0.327  0.807  0.966- 119 1.34 118 1.36  83 1.48
  83  0.258  0.769  0.011-  41 1.10  43 1.10  42 1.10  82 1.48
  84  0.426  0.946  0.839-  44 1.10  46 1.10  45 1.10  81 1.48
  85  0.511  0.616  0.517- 120 1.34 121 1.37  88 1.48
  86  0.662  0.693  0.520- 122 1.34 121 1.36  87 1.48
  87  0.745  0.730  0.489-  47 1.10  49 1.10  48 1.10  86 1.48
  88  0.396  0.556  0.480-  50 1.10  52 1.10  51 1.10  85 1.48
  89  0.017  0.009  0.902- 123 1.34 124 1.37  92 1.48
  90  0.021  0.862  0.828- 125 1.34 124 1.36  91 1.48
  91  0.990  0.747  0.759-  53 1.10  55 1.10  54 1.10  90 1.48
  92  0.980  0.088  0.926-  56 1.10  58 1.10  57 1.10  89 1.48
  93  0.395  0.494  0.011- 126 1.34 127 1.37  96 1.48
  94  0.469  0.642  0.161- 128 1.34 127 1.36  95 1.48
  95  0.516  0.757  0.245-  59 1.10  61 1.10  60 1.10  94 1.48
  96  0.340  0.417  0.896-  62 1.10  64 1.10  63 1.10  93 1.48
  97  0.588  0.420  0.248-   3 2.59  15 2.72   1 2.96  12 3.02
  98  0.327  0.079  0.168-   1 2.59  13 2.71   3 2.96  10 3.04
  99  0.668  0.840  0.088-   7 2.59   9 2.71   5 2.97  16 3.02
 100  0.748  0.658  0.826-   5 2.58  11 2.72   7 2.95  14 3.05
 101  0.412  0.580  0.752-  11 2.58   7 2.72   9 2.97   4 3.02
 102  0.674  0.921  0.831-   9 2.59   5 2.72  11 2.96   2 3.04
 103  0.332  0.160  0.912-  15 2.59   1 2.71  13 2.97   8 3.02
 104  0.252  0.342  0.173-  13 2.58   3 2.72  15 2.94   6 3.06
 105  0.552  0.168  0.086-  65 1.34 107 1.38   1 1.99
 106  0.673  0.126  0.070-  66 1.36  65 1.37   2 1.88
 107  0.600  0.218  0.040-  66 1.34 105 1.38   8 1.88
 108  0.417  0.330  0.383-  69 1.34 110 1.38   3 1.99
 109  0.443  0.373  0.545-  70 1.36  69 1.37   4 1.88
 110  0.321  0.280  0.381-  70 1.34 108 1.38   6 1.88
 111  0.884  0.964  0.051-  73 1.34 113 1.38   5 1.99
 112  0.046  0.099  0.172-  74 1.36  73 1.37   6 1.88
 113  0.881  0.058  0.100-  74 1.34 111 1.38   2 1.88
 114  0.586  0.533  0.916-  77 1.34 116 1.38   7 1.99
 115  0.570  0.397  0.943-  78 1.36  77 1.37   8 1.88
 116  0.540  0.439  0.820-  78 1.34 114 1.38   4 1.88
 117  0.449  0.832  0.913-  81 1.34 119 1.38   9 1.99
 118  0.327  0.874  0.927-  82 1.36  81 1.37  10 1.89
 119  0.400  0.781  0.958-  82 1.34 117 1.38  16 1.88
 120  0.583  0.670  0.616-  85 1.34 122 1.38  11 1.99
 121  0.557  0.627  0.454-  86 1.36  85 1.37  12 1.88
 122  0.679  0.720  0.618-  86 1.34 120 1.38  14 1.88
 123  0.116  0.036  0.948-  89 1.34 125 1.38  13 1.99
 124  0.954  0.901  0.828-  90 1.36  89 1.37  14 1.89
 125  0.119  0.942  0.899-  90 1.34 123 1.38  10 1.88
 126  0.414  0.467  0.083-  93 1.34 128 1.38  15 1.99
 127  0.430  0.603  0.057-  94 1.36  93 1.37  16 1.88
 128  0.460  0.561  0.179-  94 1.34 126 1.38  12 1.88
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      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=    330
   number of dos      NEDOS =    301   number of ions     NIONS =    128
   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=  35735
   dimension x,y,z NGX =   120 NGY =  120 NGZ =  120
   dimension x,y,z NGXF=   240 NGYF=  240 NGZF=  240
   support grid    NGXF=   240 NGYF=  240 NGZF=  240
   ions per type =              16  48  32   8  24
 NGX,Y,Z   is equivalent  to a cutoff of  12.96, 12.96, 12.92 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.92, 25.91, 25.84 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   114 NGY =  115 NGZ =  115
 SYSTEM =  unknown system                          
 POSCAR =  Cu  H  C  I  N                          

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  28.62 28.63 28.71*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=  -0.541E-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 12.01126.90 14.00
  Ionic Valenz
   ZVAL   =  11.00  1.00  4.00  7.00  5.00
  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 =     528.0000    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 =  0.76E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      21.97       148.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.937387  1.771404 11.955361  0.878694
  Thomas-Fermi vector in A             =   2.064493
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           66
 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 :     2812.56
      direct lattice vectors                 reciprocal lattice vectors
   -14.834381243 -0.001119840 -4.105745346    -0.067271441 -0.040566606 -0.000493057
     7.430392668-12.253301719 -5.634973966     0.000006190 -0.081606854 -0.000000107
    -0.113156291 -0.000028828 15.441125886    -0.017884999 -0.040567550  0.064630976

  length of vectors
    15.392076304 15.398281392 15.441540499     0.078557873  0.081606854  0.078375776


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2812.56
      direct lattice vectors                 reciprocal lattice vectors
   -14.834381243 -0.001119840 -4.105745346    -0.067271441 -0.040566606 -0.000493057
     7.430392668-12.253301719 -5.634973966     0.000006190 -0.081606854 -0.000000107
    -0.113156291 -0.000028828 15.441125886    -0.017884999 -0.040567550  0.064630976

  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) 
   0.43312830  0.18487932  0.09902805
   0.75724404  0.06314381  0.06545345
   0.41391241  0.31431033  0.24845918
   0.50033581  0.43493989  0.69180489
   0.74951666  0.83335202  0.93186932
   0.19246948  0.18896189  0.25712542
   0.60005805  0.66554565  0.91321178
   0.56516862  0.30734559  0.99978220
   0.56806941  0.81614802  0.90080809
   0.24284056  0.93668722  0.93273183
   0.58618519  0.68535176  0.75080318
   0.49968444  0.56572357  0.30761647
   0.25084077  0.16645531  0.06734675
   0.80744679  0.81092546  0.74243451
   0.39964484  0.33483873  0.08624614
   0.43477192  0.69283974  0.99913871
   0.72873549  0.28792615  0.96772663
   0.72019030  0.15859540  0.91076318
   0.82301719  0.26563675  0.03733440
   0.50188149  0.04272589  0.16436346
   0.63900462  0.10169728  0.24039839
   0.56881365  0.97560395  0.12020411
   0.17867112  0.21095108  0.44022127
   0.25112588  0.33989146  0.56063972
   0.27047720  0.23195063  0.55553632
   0.62072870  0.45577852  0.45801414
   0.63839209  0.39746264  0.53679551
   0.64293647  0.52334817  0.59119761
   0.93910532  0.25790614  0.22983762
   0.05961132  0.30694722  0.22094493
   0.05539606  0.28139670  0.32302017
   0.95875214  0.83488977  0.00180325
   0.03913723  0.89713389  0.13839623
   0.09200152  0.94541091  0.06547325
   0.46726026  0.23855343  0.67834328
   0.40944442  0.19067757  0.75033115
   0.53620206  0.21329495  0.76990374
   0.66503073  0.66142432  0.11994952
   0.74074806  0.59942020  0.13616819
   0.62025286  0.55019712  0.14231001
   0.26437252  0.70500127  0.02230149
   0.27999863  0.83693719  0.08727358
   0.17585681  0.73716012  0.95940034
   0.49962526  0.95860338  0.83537491
   0.36270535  0.89972419  0.75881372
   0.43246274  0.02551560  0.87925982
   0.82143568  0.78908479  0.55922463
   0.74905986  0.66021948  0.43877815
   0.72966768  0.76813338  0.44393598
   0.37938752  0.54411780  0.54128425
   0.36168910  0.60242062  0.46252637
   0.35712027  0.47655060  0.40810658
   0.06075872  0.74192817  0.76955242
   0.94041363  0.69298338  0.77878403
   0.94426165  0.71823442  0.67646687
   0.04158345  0.16507344  0.99805129
   0.96100620  0.10302276  0.86152768
   0.90827754  0.05467799  0.93449179
   0.53245552  0.76194520  0.32083011
   0.59036726  0.80987165  0.24896004
   0.46357222  0.78711310  0.22917314
   0.33508910  0.33899022  0.87950009
   0.25926002  0.40086949  0.86310447
   0.37980166  0.45012358  0.85697660
   0.59796441  0.11430285  0.10474905
   0.67185911  0.19154402  0.03113491
   0.73981469  0.22816652  0.98415836
   0.57501778  0.05475679  0.16005761
   0.48948345  0.38420077  0.48250470
   0.33852846  0.30675708  0.47911855
   0.25485367  0.27015085  0.51044835
   0.60432620  0.44404100  0.51904887
   0.98342430  0.99084771  0.09718014
   0.97924971  0.13795290  0.17171552
   0.00987187  0.25243988  0.24023724
   0.02024985  0.91253488  0.07377772
   0.60484365  0.50594724  0.98859135
   0.53067873  0.35874833  0.83787150
   0.48328902  0.24390545  0.75426381
   0.66035940  0.58375511  0.10319017
   0.40283118  0.88623486  0.89408782
   0.32741152  0.80745710  0.96597413
   0.25803179  0.76928496  0.01120019
   0.42632544  0.94639132  0.83932637
   0.51059108  0.61566943  0.51674523
   0.66156761  0.69318983  0.52022338
   0.74527165  0.72989889  0.48898357
   0.39577465  0.55585695  0.48025056
   0.01667376  0.00909104  0.90242487
   0.02069125  0.86190753  0.82770062
   0.98997876  0.74735444  0.75925639
   0.97995656  0.08750261  0.92605987
   0.39514247  0.49448527  0.01074377
   0.46920813  0.64174294  0.16136737
   0.51649635  0.75655564  0.24489819
   0.33968961  0.41660639  0.89614030
   0.58847681  0.42001772  0.24768627
   0.32674038  0.07854775  0.16754978
   0.66839655  0.83999147  0.08781847
   0.74834614  0.65776869  0.82591698
   0.41154659  0.58024259  0.75153829
   0.67384675  0.92101474  0.83098780
   0.33165007  0.16034881  0.91166876
   0.25180583  0.34201908  0.17349766
   0.55210935  0.16841740  0.08578313
   0.67254920  0.12566367  0.07033731
   0.60005932  0.21845842  0.03988364
   0.41673289  0.32981823  0.38296082
   0.44340871  0.37284544  0.54538948
   0.32074441  0.27962176  0.38084116
   0.88374802  0.96434652  0.05141800
   0.04596915  0.09938901  0.17211194
   0.88112501  0.05791259  0.09976415
   0.58604889  0.53313772  0.91598856
   0.56999410  0.39695868  0.94258233
   0.53980578  0.43949476  0.82013881
   0.44868741  0.83219294  0.91334025
   0.32734494  0.87392337  0.92733849
   0.39980043  0.78124206  0.95817219
   0.58332483  0.66979980  0.61625025
   0.55668039  0.62725000  0.45392644
   0.67932845  0.72004768  0.61843480
   0.11636386  0.03552776  0.94797481
   0.95402456  0.90053669  0.82750266
   0.11889311  0.94192824  0.89947301
   0.41387546  0.46734621  0.08342015
   0.42992525  0.60343547  0.05662519
   0.46007723  0.56106997  0.17921327
 
 position of ions in cartesian coordinates  (Angst):
  -5.06267000 -2.26587000 -1.29100000
 -10.77147000 -0.77457000 -2.45419000
  -3.83280000 -3.85181000  0.36594000
  -4.26868000 -5.33003000  6.17712000
  -5.03193000-10.21218000  6.61587000
  -1.48020000 -2.31563000  2.11528000
  -4.05956000 -8.15583000  7.88700000
  -6.21336000 -3.76666000 11.38544000
  -2.46459000-10.00117000  6.97817000
   3.25202000-11.47781000  8.12718000
  -3.68822000 -8.39850000  5.32458000
  -3.24377000 -6.93255000 -0.48947000
  -2.49186000 -2.03991000 -0.92795000
  -6.03649000 -9.93744000  3.57931000
  -3.45026000 -4.10333000 -2.19591000
  -1.41456000 -8.49009000  9.73863000
  -8.78044000 -3.52889000 10.32833000
  -9.60821000 -1.94415000 10.21261000
 -10.23939000 -3.25585000 -4.29947000
  -7.14623000 -0.52410000  0.23660000
  -8.75079000 -1.24685000  0.51537000
  -1.20248000-11.95501000 -5.97682000
  -1.13284000 -2.58506000  4.87523000
  -1.26321000 -4.16509000  5.71057000
  -2.35174000 -2.84248000  6.16056000
  -5.87334000 -5.58550000  1.95540000
  -6.57759000 -4.87096000  3.42796000
  -5.71578000 -6.41348000  3.53997000
 -12.04071000 -3.16126000 -1.76007000
   1.37144000 -3.76119000  1.43725000
   1.23257000 -3.44811000  3.17469000
  -8.01914000-10.23123000 -8.61313000
   6.06982000-10.99290000 -3.07902000
   5.65258000-11.58451000 -4.69412000
  -5.23573000 -2.92361000  7.21169000
  -4.74195000 -2.33691000  8.83042000
  -6.45648000 -2.61419000  8.48476000
  -4.96425000 -8.10538000 -4.60540000
  -6.55002000 -7.34571000 -4.31645000
  -5.12899000 -6.74243000 -3.44952000
   1.31411000 -8.63889000 -4.71375000
   2.05529000-10.25556000 -4.51812000
   2.76010000 -9.03287000  9.93832000
  -0.38336000-11.74664000  5.44609000
   1.21893000-11.02502000  5.15784000
  -6.32522000 -0.31316000 11.65740000
  -6.38556000 -9.66983000  0.81598000
  -6.25580000 -8.09072000 -0.02054000
  -5.16687000 -9.41300000 -0.46937000
  -1.64622000 -6.66768000  3.73428000
  -0.94155000 -7.38206000  2.26230000
  -1.80288000 -5.83973000  2.15003000
   4.52442000 -9.09116000  7.45255000
  -8.88944000 -8.49241000  4.25926000
  -8.74732000 -8.80182000  2.52128000
   0.49676000 -2.02277000 14.31012000
 -13.58792000 -1.26347000  8.77678000
 -13.17320000 -0.67103000 10.39234000
  -2.27340000 -9.33695000 -1.52569000
  -2.76824000 -9.92427000 -3.14328000
  -1.05418000 -9.64526000 -2.79998000
  -2.55153000 -4.15415000 10.29448000
  -0.96501000 -4.91229000 10.00396000
  -2.38650000 -5.51595000  9.13688000
  -8.03297000 -1.40126000 -1.48174000
  -8.54689000 -2.34780000 -3.35707000
  -9.39069000 -2.79665000 10.87331000
  -8.14128000 -0.67160000 -0.19796000
  -4.46102000 -4.70829000  3.27576000
  -2.79675000 -3.75918000  4.27965000
  -1.83103000 -3.31054000  5.31324000
  -5.72414000 -5.44166000  3.03133000
  -7.23710000-12.14226000 -8.12052000
 -13.52095000 -1.69148000 -2.14643000
   1.70210000 -3.09324000  2.24651000
   6.47175000-11.18159000 -4.08604000
  -5.32496000 -6.20023000  9.93063000
  -5.30146000 -4.39647000  8.73731000
  -5.44233000 -2.98921000  8.28802000
  -5.47017000 -7.15367000 -4.40734000
   0.50815000-10.85978000  7.15789000
   1.03347000 -9.89441000  9.02146000
   1.88708000 -9.42657000 -5.22137000
   0.61281000-11.59692000  5.87687000
  -3.05811000 -7.54457000  2.41349000
  -4.72214000 -8.49462000  1.41050000
  -5.68754000 -8.94452000  0.37760000
  -1.79518000 -6.81154000  2.65842000
  -0.28191000 -0.11144000 13.81477000
   6.00371000-10.56126000  7.83885000
  -9.21850000 -9.15869000  3.44785000
 -13.99166000 -1.07332000  9.78288000
  -2.18869000 -6.05952000 -4.24287000
  -2.21027000 -7.86400000 -3.05096000
  -2.06811000 -9.27089000 -2.60227000
  -2.04494000 -5.10521000 10.09517000
  -5.63682000 -5.14727000 -0.95837000
  -4.28231000 -0.96284000  0.80303000
  -3.68372000-10.29342000 -6.12158000
  -6.30723000 -8.06070000  5.97406000
  -1.87865000 -7.11037000  6.64524000
  -3.24663000-11.28625000  4.87485000
  -3.83153000 -1.96520000 11.81196000
  -1.21368000 -4.19115000 -0.28212000
  -6.94850000 -2.06429000 -1.89126000
  -9.05108000 -1.54055000 -2.38334000
  -7.28279000 -2.67751000 -3.07885000
  -3.77463000 -4.04184000  2.34383000
  -3.86902000 -4.56910000  4.49993000
  -2.72344000 -3.42666000  2.98806000
  -5.95020000-11.81742000 -8.26856000
   0.03710000 -1.21790000  1.90881000
 -12.65192000 -0.71061000 -2.40354000
  -4.83590000 -6.53338000  8.73351000
  -5.61261000 -4.86472000  9.97743000
  -4.83487000 -5.38589000  7.97102000
  -0.57583000-10.19764000  7.57142000
   1.53270000-10.70884000  8.05062000
  -0.23428000 -9.57327000  8.75150000
  -3.74612000 -8.20793000  3.34631000
  -3.64866000 -7.68652000  1.18901000
  -4.79716000 -8.82374000  2.70273000
  -1.56947000 -0.43549000 13.95984000
  -7.55466000-11.03564000  3.78609000
   5.13341000-11.54189000  8.09299000
  -2.67646000 -5.72700000 -3.04465000
  -1.90032000 -7.39456000 -4.29115000
  -2.67627000 -6.87548000 -2.28332000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   37858

 maximum and minimum number of plane-waves per node :      1583     1568

 maximum number of plane-waves:     37858
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   28
   IXMIN=  -28   IYMIN=  -28   IZMIN=    0

 NGX is ok and might be reduce to 112
 NGY is ok and might be reduce to 110
 NGZ is ok and might be reduce to 114

 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    84463. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       4345. kBytes
   fftplans  :      11326. kBytes
   grid      :      26083. kBytes
   one-center:         46. kBytes
   wavefun   :      12663. kBytes
 
     INWAV:  cpu time    0.8374: real time    0.8378
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 57   NGY = 57   NGZ = 57
  (NGX  =240   NGY  =240   NGZ  =240)
  gives a total of 185193 points

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


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


 Maximum index for augmentation-charges         1138 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.126
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0065: real time    0.0066


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


    POTLOK:  cpu time    0.3206: real time    0.3234
    SETDIJ:  cpu time    0.0275: real time    0.0559
    TRIAL :  cpu time    1.8982: real time    1.9992
    CORREC:  cpu time    0.8404: real time    0.8437
    CHARGE:  cpu time    0.1643: real time    0.1643
    --------------------------------------------
      LOOP:  cpu time    3.2569: real time    3.3930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7412240E+03  (-0.7626920E-07)
 number of electron     528.0000000 magnetization 
 augmentation part      109.4022273 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.66494754
  Ewald energy   TEWEN  =     23524.72509233
  -Hartree energ DENC   =    -57591.34702317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1678.37445668
  PAW double counting   =     50906.51098892   -52477.80120649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3691.92459727
  atomic energy  EATOM  =     36439.57332692
  ---------------------------------------------------
  free energy    TOTEN  =      -741.22401454 eV

  energy without entropy =     -741.22401454  energy(sigma->0) =     -741.22401454


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




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


    POTLOK:  cpu time    0.3223: real time    0.3230
    SETDIJ:  cpu time    0.0182: real time    0.0182
    TRIAL :  cpu time    1.8211: real time    1.8245
    CORREC:  cpu time    0.8471: real time    0.8483
    CHARGE:  cpu time    0.1649: real time    0.1650
    --------------------------------------------
      LOOP:  cpu time    3.1747: real time    3.1811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6394112E-07  (-0.8836903E-07)
 number of electron     528.0000000 magnetization 
 augmentation part      109.4022445 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.66494754
  Ewald energy   TEWEN  =     23524.72509233
  -Hartree energ DENC   =    -57591.32936219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1678.37375580
  PAW double counting   =     50906.51570260   -52477.80043071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3691.94704689
  atomic energy  EATOM  =     36439.57332692
  ---------------------------------------------------
  free energy    TOTEN  =      -741.22401460 eV

  energy without entropy =     -741.22401460  energy(sigma->0) =     -741.22401460


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


  average scaling for gradient   1.0167


 average (electrostatic) potential at core
  the test charge radii are     0.9430  0.5201  0.6991  1.1875  0.7089
  (the norm of the test charge is              1.0000)
       1 -70.9051       2 -70.6873       3 -70.9009       4 -70.6775       5 -70.9118
       6 -70.6863       7 -70.9046       8 -70.6820       9 -70.9135      10 -70.6807
      11 -70.9074      12 -70.6808      13 -70.9062      14 -70.6819      15 -70.8986
      16 -70.6839      17 -38.8191      18 -38.7744      19 -38.8538      20 -38.4793
      21 -38.5909      22 -38.4554      23 -38.8300      24 -38.7803      25 -38.8608
      26 -38.4716      27 -38.5836      28 -38.4484      29 -38.8218      30 -38.7740
      31 -38.8574      32 -38.4784      33 -38.5921      34 -38.4577      35 -38.8242
      36 -38.7793      37 -38.8569      38 -38.4764      39 -38.5876      40 -38.4529
      41 -38.8195      42 -38.7832      43 -38.8579      44 -38.4833      45 -38.5904
      46 -38.4553      47 -38.8295      48 -38.7804      49 -38.8611      50 -38.4728
      51 -38.5852      52 -38.4502      53 -38.8207      54 -38.7716      55 -38.8549
      56 -38.4747      57 -38.5890      58 -38.4556      59 -38.8240      60 -38.7808
      61 -38.8569      62 -38.4760      63 -38.5865      64 -38.4507      65 -56.9067
      66 -56.9876      67 -55.4821      68 -55.1369      69 -56.9049      70 -56.9901
      71 -55.4918      72 -55.1314      73 -56.9123      74 -56.9924      75 -55.4850
      76 -55.1390      77 -56.9032      78 -56.9852      79 -55.4864      80 -55.1357
      81 -56.9086      82 -56.9894      83 -55.4882      84 -55.1407      85 -56.9061
      86 -56.9904      87 -55.4906      88 -55.1314      89 -56.9082      90 -56.9881
      91 -55.4830      92 -55.1359      93 -56.9043      94 -56.9871      95 -55.4851
      96 -55.1366      97 -96.6151      98 -96.6283      99 -96.6299     100 -96.6161
     101 -96.6158     102 -96.6395     103 -96.6257     104 -96.6156     105 -70.8694
     106 -70.6303     107 -71.0745     108 -70.8695     109 -70.6278     110 -71.0769
     111 -70.8749     112 -70.6338     113 -71.0770     114 -70.8675     115 -70.6263
     116 -71.0705     117 -70.8710     118 -70.6287     119 -71.0743     120 -70.8696
     121 -70.6303     122 -71.0760     123 -70.8702     124 -70.6289     125 -71.0723
     126 -70.8672     127 -70.6282     128 -71.0733
 
 
 
 E-fermi :  -0.8985     XC(G=0):  -5.3019     alpha+bet : -4.2631


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.2572      2.00000
      2     -23.2502      2.00000
      3     -23.2497      2.00000
      4     -23.2428      2.00000
      5     -23.2349      2.00000
      6     -23.2285      2.00000
      7     -23.2278      2.00000
      8     -23.2214      2.00000
      9     -18.8719      2.00000
     10     -18.8582      2.00000
     11     -18.8406      2.00000
     12     -18.8402      2.00000
     13     -18.8288      2.00000
     14     -18.8279      2.00000
     15     -18.8100      2.00000
     16     -18.7984      2.00000
     17     -17.4785      2.00000
     18     -17.4750      2.00000
     19     -17.4747      2.00000
     20     -17.4715      2.00000
     21     -17.4411      2.00000
     22     -17.4369      2.00000
     23     -17.4364      2.00000
     24     -17.4336      2.00000
     25     -14.9472      2.00000
     26     -14.9366      2.00000
     27     -14.9361      2.00000
     28     -14.9267      2.00000
     29     -14.9256      2.00000
     30     -14.9204      2.00000
     31     -14.9199      2.00000
     32     -14.9154      2.00000
     33     -14.1845      2.00000
     34     -14.1809      2.00000
     35     -14.1795      2.00000
     36     -14.1730      2.00000
     37     -14.1551      2.00000
     38     -14.1506      2.00000
     39     -14.1503      2.00000
     40     -14.1476      2.00000
     41     -13.5359      2.00000
     42     -13.5170      2.00000
     43     -13.3164      2.00000
     44     -13.3101      2.00000
     45     -13.3077      2.00000
     46     -13.3062      2.00000
     47     -13.2716      2.00000
     48     -13.2648      2.00000
     49     -11.5098      2.00000
     50     -11.4785      2.00000
     51     -11.4542      2.00000
     52     -11.4541      2.00000
     53     -11.4312      2.00000
     54     -11.4304      2.00000
     55     -11.4017      2.00000
     56     -11.3730      2.00000
     57     -11.1117      2.00000
     58     -11.1073      2.00000
     59     -11.1056      2.00000
     60     -11.1050      2.00000
     61     -11.1038      2.00000
     62     -11.1027      2.00000
     63     -11.1007      2.00000
     64     -11.0974      2.00000
     65      -9.0833      2.00000
     66      -9.0810      2.00000
     67      -8.9320      2.00000
     68      -8.9313      2.00000
     69      -8.9282      2.00000
     70      -8.9269      2.00000
     71      -8.7545      2.00000
     72      -8.7313      2.00000
     73      -8.6132      2.00000
     74      -8.6038      2.00000
     75      -8.5870      2.00000
     76      -8.5853      2.00000
     77      -8.1496      2.00000
     78      -8.1455      2.00000
     79      -8.1441      2.00000
     80      -8.1144      2.00000
     81      -7.1246      2.00000
     82      -7.1180      2.00000
     83      -7.1172      2.00000
     84      -7.0965      2.00000
     85      -7.0950      2.00000
     86      -7.0933      2.00000
     87      -7.0922      2.00000
     88      -7.0719      2.00000
     89      -7.0462      2.00000
     90      -7.0433      2.00000
     91      -7.0332      2.00000
     92      -7.0327      2.00000
     93      -7.0298      2.00000
     94      -7.0277      2.00000
     95      -7.0017      2.00000
     96      -6.9924      2.00000
     97      -6.9913      2.00000
     98      -6.9560      2.00000
     99      -6.9458      2.00000
    100      -6.9087      2.00000
    101      -6.8882      2.00000
    102      -6.8680      2.00000
    103      -6.8659      2.00000
    104      -6.8512      2.00000
    105      -6.5350      2.00000
    106      -6.4867      2.00000
    107      -6.4787      2.00000
    108      -6.4616      2.00000
    109      -6.4605      2.00000
    110      -6.4211      2.00000
    111      -6.4054      2.00000
    112      -6.3479      2.00000
    113      -6.2960      2.00000
    114      -6.2945      2.00000
    115      -6.2691      2.00000
    116      -6.2673      2.00000
    117      -6.2260      2.00000
    118      -6.1903      2.00000
    119      -6.1032      2.00000
    120      -6.0839      2.00000
    121      -6.0833      2.00000
    122      -6.0752      2.00000
    123      -6.0576      2.00000
    124      -6.0430      2.00000
    125      -6.0425      2.00000
    126      -6.0242      2.00000
    127      -6.0194      2.00000
    128      -5.9429      2.00000
    129      -5.9417      2.00000
    130      -5.9182      2.00000
    131      -5.8966      2.00000
    132      -5.8142      2.00000
    133      -5.8134      2.00000
    134      -5.7780      2.00000
    135      -5.7769      2.00000
    136      -5.7023      2.00000
    137      -5.6497      2.00000
    138      -5.2781      2.00000
    139      -5.2275      2.00000
    140      -5.2262      2.00000
    141      -5.1762      2.00000
    142      -5.1756      2.00000
    143      -5.0222      2.00000
    144      -4.9296      2.00000
    145      -4.9149      2.00000
    146      -4.8346      2.00000
    147      -4.5839      2.00000
    148      -4.5835      2.00000
    149      -4.5784      2.00000
    150      -4.5770      2.00000
    151      -4.4868      2.00000
    152      -4.4763      2.00000
    153      -4.4326      2.00000
    154      -4.4316      2.00000
    155      -4.4166      2.00000
    156      -4.4162      2.00000
    157      -4.4057      2.00000
    158      -4.3775      2.00000
    159      -4.3769      2.00000
    160      -4.2787      2.00000
    161      -4.0583      2.00000
    162      -4.0555      2.00000
    163      -4.0545      2.00000
    164      -4.0534      2.00000
    165      -4.0456      2.00000
    166      -4.0268      2.00000
    167      -3.9324      2.00000
    168      -3.7764      2.00000
    169      -3.6192      2.00000
    170      -3.5989      2.00000
    171      -3.5168      2.00000
    172      -3.4441      2.00000
    173      -3.4421      2.00000
    174      -3.4141      2.00000
    175      -3.4080      2.00000
    176      -3.3962      2.00000
    177      -3.3620      2.00000
    178      -3.3408      2.00000
    179      -3.2257      2.00000
    180      -3.2244      2.00000
    181      -3.1745      2.00000
    182      -3.1569      2.00000
    183      -3.0898      2.00000
    184      -3.0866      2.00000
    185      -2.9919      2.00000
    186      -2.9603      2.00000
    187      -2.7460      2.00000
    188      -2.7306      2.00000
    189      -2.6262      2.00000
    190      -2.5743      2.00000
    191      -2.4537      2.00000
    192      -2.4529      2.00000
    193      -2.4212      2.00000
    194      -2.4196      2.00000
    195      -2.3991      2.00000
    196      -2.3671      2.00000
    197      -2.2688      2.00000
    198      -2.2375      2.00000
    199      -2.2284      2.00000
    200      -2.2148      2.00000
    201      -2.1901      2.00000
    202      -2.1872      2.00000
    203      -2.1786      2.00000
    204      -2.1772      2.00000
    205      -2.1038      2.00000
    206      -2.1023      2.00000
    207      -2.0887      2.00000
    208      -2.0856      2.00000
    209      -2.0631      2.00000
    210      -2.0606      2.00000
    211      -2.0591      2.00000
    212      -2.0200      2.00000
    213      -1.9923      2.00000
    214      -1.9916      2.00000
    215      -1.9703      2.00000
    216      -1.9661      2.00000
    217      -1.9546      2.00000
    218      -1.9452      2.00000
    219      -1.9418      2.00000
    220      -1.9406      2.00000
    221      -1.9282      2.00000
    222      -1.9120      2.00000
    223      -1.8978      2.00000
    224      -1.8882      2.00000
    225      -1.8770      2.00000
    226      -1.8765      2.00000
    227      -1.8706      2.00000
    228      -1.8695      2.00000
    229      -1.8389      2.00000
    230      -1.8093      2.00000
    231      -1.7827      2.00000
    232      -1.7485      2.00000
    233      -1.7308      2.00000
    234      -1.7297      2.00000
    235      -1.7186      2.00000
    236      -1.7055      2.00000
    237      -1.7050      2.00000
    238      -1.6393      2.00000
    239      -1.6368      2.00000
    240      -1.6217      2.00000
    241      -1.6192      2.00000
    242      -1.5840      2.00000
    243      -1.4767      2.00000
    244      -1.4596      2.00000
    245      -1.4588      2.00000
    246      -1.4395      2.00000
    247      -1.4221      2.00000
    248      -1.4206      2.00000
    249      -1.3725      2.00000
    250      -1.3397      2.00000
    251      -1.3160      2.00000
    252      -1.3113      2.00000
    253      -1.2982      2.00000
    254      -1.2717      2.00000
    255      -1.2686      2.00000
    256      -1.1966      2.00000
    257      -1.1922      2.00000
    258      -1.1818      2.00000
    259      -1.1461      2.00000
    260      -1.0042      2.00000
    261      -1.0021      2.00000
    262      -0.9704      2.00000
    263      -0.9619      2.00000
    264      -0.9602      2.00000
    265       1.2747      0.00000
    266       1.3743      0.00000
    267       2.2653      0.00000
    268       2.2802      0.00000
    269       2.3661      0.00000
    270       2.3692      0.00000
    271       2.4531      0.00000
    272       2.4561      0.00000
    273       2.4648      0.00000
    274       2.4902      0.00000
    275       2.4922      0.00000
    276       2.6032      0.00000
    277       2.6091      0.00000
    278       2.6899      0.00000
    279       2.7589      0.00000
    280       2.7841      0.00000
    281       2.7881      0.00000
    282       2.8012      0.00000
    283       2.8370      0.00000
    284       2.8859      0.00000
    285       3.0704      0.00000
    286       3.0708      0.00000
    287       3.1134      0.00000
    288       3.1170      0.00000
    289       3.1415      0.00000
    290       3.2804      0.00000
    291       3.3228      0.00000
    292       3.3740      0.00000
    293       3.3963      0.00000
    294       3.3978      0.00000
    295       3.4026      0.00000
    296       3.4745      0.00000
    297       3.5943      0.00000
    298       3.5961      0.00000
    299       3.6351      0.00000
    300       3.6723      0.00000
    301       3.7055      0.00000
    302       3.7740      0.00000
    303       3.7775      0.00000
    304       3.8251      0.00000
    305       3.8982      0.00000
    306       3.9024      0.00000
    307       4.0180      0.00000
    308       4.0624      0.00000
    309       4.1914      0.00000
    310       4.2070      0.00000
    311       4.2197      0.00000
    312       4.2353      0.00000
    313       4.2504      0.00000
    314       4.3276      0.00000
    315       4.3324      0.00000
    316       4.3443      0.00000
    317       4.3733      0.00000
    318       4.4718      0.00000
    319       4.5199      0.00000
    320       4.5671      0.00000
    321       4.6122      0.00000
    322       4.6317      0.00000
    323       4.7442      0.00000
    324       4.8125      0.00000
    325       4.9025      0.00000
    326       4.8975      0.00000
    327       5.0421      0.00000
    328       5.1155      0.00000
    329       5.2401      0.00000
    330       5.2705      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -8.083  -0.009  -0.014  -0.003   0.002  -0.825   0.007   0.011
 -0.009  -8.110  -0.005   0.011   0.007   0.007  -0.809   0.004
 -0.014  -0.005  -8.099  -0.002  -0.007   0.011   0.004  -0.815
 -0.003   0.011  -0.002  -8.077  -0.011   0.002  -0.010   0.002
  0.002   0.007  -0.007  -0.011  -8.083  -0.001  -0.005   0.003
 -0.825   0.007   0.011   0.002  -0.001   7.590  -0.004  -0.009
  0.007  -0.809   0.004  -0.010  -0.005  -0.004   7.578  -0.002
  0.011   0.004  -0.815   0.002   0.003  -0.009  -0.002   7.584
  0.002  -0.010   0.002  -0.830   0.009   0.001   0.008  -0.000
 -0.001  -0.005   0.003   0.009  -0.826   0.001   0.003  -0.003
 -0.005   0.001  -0.001   0.005   0.003   0.003   0.002   0.001
 -0.009   0.002  -0.001   0.009   0.005   0.005   0.004   0.003
  0.021   0.005   0.001  -0.001   0.001  -0.015  -0.003   0.001
 -0.001  -0.004   0.006   0.020   0.002   0.001   0.005  -0.005
 -0.004  -0.001  -0.015   0.009   0.025   0.004   0.001   0.013
  0.028   0.007   0.001  -0.001   0.002  -0.019  -0.004   0.001
 -0.001  -0.005   0.009   0.025   0.002   0.002   0.007  -0.007
 -0.005  -0.001  -0.020   0.011   0.032   0.005   0.002   0.017
 total augmentation occupancy for first ion, spin component:           1
  1.939  -0.007  -0.009   0.011   0.009  -0.015   0.004   0.003   0.001  -0.001  -0.009   0.008   0.010  -0.008  -0.011   0.006
 -0.007   1.944  -0.006   0.007   0.006   0.004  -0.013   0.002  -0.003  -0.004  -0.022  -0.001  -0.004  -0.019  -0.010  -0.000
 -0.009  -0.006   1.941   0.008   0.020   0.003   0.002  -0.012  -0.000  -0.011  -0.004   0.011  -0.007   0.002  -0.032  -0.001
  0.011   0.007   0.008   1.957  -0.015   0.001  -0.003  -0.000  -0.014   0.008  -0.031  -0.015  -0.012  -0.020   0.022  -0.001
  0.009   0.006   0.020  -0.015   1.934  -0.001  -0.004  -0.011   0.008  -0.013  -0.050  -0.027  -0.020   0.013   0.028  -0.000
 -0.015   0.004   0.003   0.001  -0.001   0.013   0.003   0.003  -0.002  -0.005  -0.021   0.002   0.012   0.010   0.009  -0.001
  0.004  -0.013   0.002  -0.003  -0.004   0.003   0.013   0.003   0.001  -0.002   0.019  -0.002   0.013   0.018   0.009  -0.001
  0.003   0.002  -0.012  -0.000  -0.011   0.003   0.003   0.019  -0.006  -0.009  -0.016   0.002   0.013   0.010   0.032  -0.001
  0.001  -0.003  -0.000  -0.014   0.008  -0.002   0.001  -0.006   0.022   0.010   0.058  -0.008   0.011   0.024  -0.037  -0.001
 -0.001  -0.004  -0.011   0.008  -0.013  -0.005  -0.002  -0.009   0.010   0.030   0.084  -0.011   0.015  -0.025  -0.046  -0.001
 -0.009  -0.022  -0.004  -0.031  -0.050  -0.021   0.019  -0.016   0.058   0.084   1.574  -0.200   0.014  -0.009  -0.047  -0.002
  0.008  -0.001   0.011  -0.015  -0.027   0.002  -0.002   0.002  -0.008  -0.011  -0.200   0.031  -0.002   0.005   0.011   0.000
  0.010  -0.004  -0.007  -0.012  -0.020   0.012   0.013   0.013   0.011   0.015   0.014  -0.002   0.146   0.016  -0.022  -0.011
 -0.008  -0.019   0.002  -0.020   0.013   0.010   0.018   0.010   0.024  -0.025  -0.009   0.005   0.016   0.197   0.051  -0.002
 -0.011  -0.010  -0.032   0.022   0.028   0.009   0.009   0.032  -0.037  -0.046  -0.047   0.011  -0.022   0.051   0.303   0.002
  0.006  -0.000  -0.001  -0.001  -0.000  -0.001  -0.001  -0.001  -0.001  -0.001  -0.002   0.000  -0.011  -0.002   0.002   0.001
 -0.001  -0.003  -0.001   0.007   0.004  -0.001  -0.001  -0.001  -0.002   0.002   0.003  -0.001  -0.002  -0.017  -0.005   0.000
 -0.002  -0.001  -0.010   0.008   0.018  -0.001  -0.001  -0.003   0.004   0.005   0.010  -0.003   0.002  -0.005  -0.028  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.350   0.328   9.279   9.957
  2        0.428   0.316   9.275  10.019
  3        0.350   0.329   9.279   9.958
  4        0.428   0.316   9.275  10.019
  5        0.351   0.329   9.279   9.958
  6        0.429   0.315   9.275  10.018
  7        0.350   0.329   9.279   9.957
  8        0.429   0.316   9.275  10.020
  9        0.350   0.329   9.278   9.957
 10        0.428   0.315   9.275  10.018
 11        0.350   0.329   9.279   9.958
 12        0.429   0.315   9.275  10.019
 13        0.350   0.329   9.279   9.958
 14        0.428   0.315   9.275  10.017
 15        0.349   0.328   9.279   9.956
 16        0.429   0.316   9.275  10.020
 17        0.637   0.045   0.000   0.681
 18        0.632   0.045   0.000   0.677
 19        0.636   0.044   0.000   0.679
 20        0.637   0.046   0.000   0.683
 21        0.635   0.043   0.000   0.678
 22        0.634   0.046   0.000   0.680
 23        0.637   0.045   0.000   0.681
 24        0.632   0.044   0.000   0.677
 25        0.636   0.044   0.000   0.679
 26        0.637   0.046   0.000   0.683
 27        0.634   0.043   0.000   0.678
 28        0.634   0.046   0.000   0.680
 29        0.637   0.045   0.000   0.681
 30        0.632   0.045   0.000   0.677
 31        0.636   0.044   0.000   0.680
 32        0.637   0.046   0.000   0.683
 33        0.635   0.043   0.000   0.678
 34        0.634   0.046   0.000   0.680
 35        0.637   0.045   0.000   0.681
 36        0.632   0.045   0.000   0.677
 37        0.636   0.044   0.000   0.680
 38        0.637   0.046   0.000   0.683
 39        0.635   0.043   0.000   0.678
 40        0.634   0.046   0.000   0.680
 41        0.636   0.045   0.000   0.681
 42        0.633   0.044   0.000   0.677
 43        0.636   0.044   0.000   0.680
 44        0.637   0.046   0.000   0.683
 45        0.634   0.043   0.000   0.678
 46        0.634   0.046   0.000   0.680
 47        0.637   0.045   0.000   0.681
 48        0.632   0.044   0.000   0.677
 49        0.636   0.044   0.000   0.680
 50        0.637   0.046   0.000   0.683
 51        0.635   0.043   0.000   0.678
 52        0.634   0.046   0.000   0.680
 53        0.637   0.045   0.000   0.681
 54        0.632   0.045   0.000   0.677
 55        0.636   0.044   0.000   0.680
 56        0.637   0.046   0.000   0.683
 57        0.634   0.043   0.000   0.678
 58        0.634   0.046   0.000   0.680
 59        0.637   0.045   0.000   0.681
 60        0.632   0.045   0.000   0.677
 61        0.636   0.044   0.000   0.680
 62        0.637   0.046   0.000   0.683
 63        0.634   0.043   0.000   0.677
 64        0.634   0.046   0.000   0.680
 65        0.865   1.750   0.000   2.615
 66        0.865   1.756   0.000   2.621
 67        0.840   1.813   0.000   2.653
 68        0.841   1.821   0.000   2.662
 69        0.865   1.750   0.000   2.614
 70        0.865   1.756   0.000   2.621
 71        0.840   1.812   0.000   2.652
 72        0.841   1.821   0.000   2.662
 73        0.865   1.749   0.000   2.614
 74        0.865   1.756   0.000   2.621
 75        0.840   1.813   0.000   2.653
 76        0.841   1.821   0.000   2.662
 77        0.865   1.750   0.000   2.615
 78        0.865   1.756   0.000   2.621
 79        0.840   1.813   0.000   2.653
 80        0.841   1.821   0.000   2.662
 81        0.864   1.749   0.000   2.613
 82        0.865   1.756   0.000   2.621
 83        0.840   1.812   0.000   2.652
 84        0.840   1.821   0.000   2.661
 85        0.865   1.750   0.000   2.615
 86        0.865   1.756   0.000   2.621
 87        0.840   1.813   0.000   2.653
 88        0.841   1.821   0.000   2.662
 89        0.865   1.749   0.000   2.614
 90        0.865   1.756   0.000   2.621
 91        0.840   1.813   0.000   2.653
 92        0.841   1.821   0.000   2.662
 93        0.865   1.750   0.000   2.614
 94        0.865   1.756   0.000   2.621
 95        0.840   1.813   0.000   2.653
 96        0.841   1.821   0.000   2.661
 97        1.504   2.760   0.034   4.298
 98        1.504   2.760   0.035   4.298
 99        1.504   2.760   0.035   4.299
100        1.504   2.760   0.034   4.298
101        1.504   2.760   0.034   4.299
102        1.504   2.760   0.035   4.298
103        1.504   2.760   0.035   4.299
104        1.504   2.760   0.034   4.298
105        1.246   2.610   0.000   3.856
106        1.234   2.680   0.000   3.915
107        1.240   2.629   0.000   3.869
108        1.246   2.610   0.000   3.856
109        1.234   2.680   0.000   3.915
110        1.240   2.628   0.000   3.869
111        1.246   2.610   0.000   3.856
112        1.234   2.680   0.000   3.914
113        1.240   2.629   0.000   3.869
114        1.246   2.610   0.000   3.856
115        1.234   2.681   0.000   3.915
116        1.240   2.628   0.000   3.869
117        1.246   2.609   0.000   3.855
118        1.234   2.680   0.000   3.914
119        1.240   2.628   0.000   3.869
120        1.246   2.610   0.000   3.856
121        1.234   2.680   0.000   3.915
122        1.240   2.628   0.000   3.869
123        1.246   2.610   0.000   3.856
124        1.234   2.680   0.000   3.914
125        1.240   2.628   0.000   3.869
126        1.246   2.610   0.000   3.855
127        1.234   2.681   0.000   3.915
128        1.240   2.628   0.000   3.869
------------------------------------------------
tot      105.780 149.843 148.705 404.328
 
    FORLOC:  cpu time    0.1926: real time    0.1929
    FORNL :  cpu time    2.4694: real time    2.4851
    STRESS:  cpu time    2.3382: real time    2.3448
    FORCOR:  cpu time    0.4255: real time    0.4256
    OFIELD:  cpu time    0.0026: real time    0.0092

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

         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)  -11.83689

 E6    (eV) :    -7.6471
 E8    (eV) :    -4.1897
 % E8        : 35.40
    FORVDW:  cpu time    1.1329: real time    1.4903

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   470.66495   470.66495   470.66495
  Ewald    3013.00117 13143.10457  7368.47764   126.22765   -49.22583  7542.79111
  Hartree 14527.45694 24327.19444 18736.68025   105.49764   -35.54067  7312.90133
  E(xc)   -2395.88109 -2397.07182 -2396.40808     0.05378    -0.04575    -0.93992
  Local  -23894.61159-43838.52303-32465.50009  -230.63858    83.98449-14867.21134
  n-local   174.11390   181.62170   177.43566     0.09937    -0.04340     5.60681
  augment  1225.19910  1233.17802  1228.39353    -0.07284     0.03966     6.31415
  Kinetic  6887.80466  6887.71568  6888.03291    -1.15741     0.78666     0.67686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.28310    -8.73194    -8.49242    -0.00543     0.00187    -0.32775
  -------------------------------------------------------------------------------------
  Total      -0.53508    -0.84742    -0.71564     0.00417    -0.04297    -0.18875
  in kB      -0.30481    -0.48273    -0.40767     0.00238    -0.02448    -0.10752
  external pressure =       -0.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2812.56
      direct lattice vectors                 reciprocal lattice vectors
   -14.834381243 -0.001119840 -4.105745346    -0.067271441 -0.040566606 -0.000493057
     7.430392668-12.253301719 -5.634973966     0.000006190 -0.081606854 -0.000000107
    -0.113156291 -0.000028828 15.441125886    -0.017884999 -0.040567550  0.064630976

  length of vectors
    15.392076304 15.398281392 15.441540499     0.078557873  0.081606854  0.078375776


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.389E+03 -.159E+03 -.126E+03   -.391E+03 0.159E+03 0.126E+03   0.191E+01 -.177E+00 0.230E-01
   0.304E+02 0.497E+03 -.180E+03   -.311E+02 -.500E+03 0.181E+03   0.658E+00 0.305E+01 -.960E+00
   0.230E+03 0.165E+03 -.345E+03   -.231E+03 -.166E+03 0.347E+03   0.498E+00 0.150E+00 -.184E+01
   0.166E+03 -.494E+03 0.220E+02   -.167E+03 0.497E+03 -.216E+02   0.113E+01 -.306E+01 -.379E+00
   0.412E+03 0.125E+03 -.102E+03   -.413E+03 -.126E+03 0.102E+03   0.132E+01 0.114E+01 -.830E+00
   -.189E+03 -.126E+03 -.480E+03   0.190E+03 0.127E+03 0.483E+03   -.992E+00 -.320E+00 -.306E+01
   0.214E+03 -.141E+03 -.362E+03   -.215E+03 0.142E+03 0.363E+03   0.108E+01 -.121E+01 -.104E+01
   0.393E+03 0.120E+03 0.319E+03   -.396E+03 -.121E+03 -.321E+03   0.274E+01 0.384E+00 0.175E+01
   -.387E+03 0.161E+03 0.124E+03   0.389E+03 -.161E+03 -.124E+03   -.190E+01 0.154E+00 -.468E-01
   -.306E+02 -.493E+03 0.184E+03   0.313E+02 0.496E+03 -.185E+03   -.675E+00 -.307E+01 0.926E+00
   -.230E+03 -.166E+03 0.344E+03   0.230E+03 0.167E+03 -.346E+03   -.500E+00 -.183E+00 0.183E+01
   -.168E+03 0.493E+03 -.215E+02   0.169E+03 -.496E+03 0.212E+02   -.111E+01 0.305E+01 0.354E+00
   -.409E+03 -.128E+03 0.998E+02   0.410E+03 0.129E+03 -.101E+03   -.133E+01 -.114E+01 0.804E+00
   0.191E+03 0.126E+03 0.481E+03   -.192E+03 -.127E+03 -.485E+03   0.102E+01 0.315E+00 0.307E+01
   -.217E+03 0.141E+03 0.361E+03   0.218E+03 -.142E+03 -.362E+03   -.107E+01 0.120E+01 0.105E+01
   -.395E+03 -.119E+03 -.322E+03   0.398E+03 0.119E+03 0.324E+03   -.274E+01 -.406E+00 -.171E+01
   0.244E+02 0.627E+02 0.746E+02   -.213E+02 -.664E+02 -.774E+02   -.307E+01 0.374E+01 0.281E+01
   0.214E+02 -.418E+01 0.968E+02   -.226E+02 0.846E+01 -.100E+03   0.113E+01 -.428E+01 0.333E+01
   0.638E+02 0.784E+02 0.264E+02   -.687E+02 -.808E+02 -.251E+02   0.486E+01 0.232E+01 -.130E+01
   -.132E+02 -.500E+01 -.952E+02   0.183E+02 0.577E+01 0.975E+02   -.512E+01 -.778E+00 -.228E+01
   0.562E+02 0.499E+02 -.105E+03   -.593E+02 -.527E+02 0.109E+03   0.303E+01 0.282E+01 -.359E+01
   0.321E+02 -.139E+02 -.689E+02   -.346E+02 0.189E+02 0.682E+02   0.253E+01 -.500E+01 0.697E+00
   -.657E+02 -.616E+02 -.437E+02   0.692E+02 0.653E+02 0.416E+02   -.357E+01 -.371E+01 0.218E+01
   -.870E+02 0.513E+01 -.475E+02   0.899E+02 -.942E+01 0.495E+02   -.286E+01 0.430E+01 -.203E+01
   -.832E+01 -.781E+02 -.685E+02   0.575E+01 0.805E+02 0.728E+02   0.258E+01 -.236E+01 -.429E+01
   0.879E+02 0.449E+01 0.384E+02   -.887E+02 -.524E+01 -.439E+02   0.808E+00 0.760E+00 0.555E+01
   0.117E+03 -.497E+02 -.253E+02   -.121E+03 0.525E+02 0.272E+02   0.428E+01 -.280E+01 -.196E+01
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 -----------------------------------------------------------------------------------------------
   -.576E-02 0.269E+00 0.207E-01   0.568E-13 -.256E-12 0.853E-13   0.550E-02 -.266E+00 -.192E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -5.06267     -2.26587     -1.29100         0.003045      0.006686     -0.001829
    -10.77147     -0.77457     -2.45419         0.001938      0.000832      0.005021
     -3.83280     -3.85181      0.36594         0.000573     -0.006080     -0.003174
     -4.26868     -5.33003      6.17712        -0.003669     -0.002296     -0.001810
     -5.03193    -10.21218      6.61587        -0.000154      0.001838     -0.006787
     -1.48020     -2.31563      2.11528        -0.002043      0.000609     -0.000302
     -4.05956     -8.15583      7.88700         0.005463     -0.003666      0.002633
     -6.21336     -3.76666     11.38544        -0.003371     -0.002241      0.001197
     -2.46459    -10.00117      6.97817         0.004608     -0.007981      0.002739
      3.25202    -11.47781      8.12718         0.003133      0.003717     -0.000212
     -3.68822     -8.39850      5.32458        -0.002835      0.006099      0.002275
     -3.24377     -6.93255     -0.48947         0.005446      0.003572     -0.009858
     -2.49186     -2.03991     -0.92795         0.000370     -0.002611      0.006555
     -6.03649     -9.93744      3.57931        -0.004099     -0.003028      0.001266
     -3.45026     -4.10333     -2.19591        -0.007168      0.003314     -0.001798
     -1.41456     -8.49009      9.73863         0.000236      0.003460     -0.007562
     -8.78044     -3.52889     10.32833        -0.008089     -0.006707     -0.006851
     -9.60821     -1.94415     10.21261        -0.008357      0.003763     -0.003406
    -10.23939     -3.25585     -4.29947        -0.005834     -0.001262      0.001882
     -7.14623     -0.52410      0.23660         0.003906     -0.003133      0.005956
     -8.75079     -1.24685      0.51537         0.003091     -0.002668      0.005068
     -1.20248    -11.95501     -5.97682         0.000809      0.005472      0.007481
     -1.13284     -2.58506      4.87523        -0.001054      0.001831      0.002038
     -1.26321     -4.16509      5.71057         0.002155     -0.006479      0.007430
     -2.35174     -2.84248      6.16056        -0.003043      0.002375      0.006482
     -5.87334     -5.58550      1.95540        -0.005959      0.002008     -0.007987
     -6.57759     -4.87096      3.42796        -0.000836      0.003223     -0.004415
     -5.71578     -6.41348      3.53997        -0.004768     -0.001892     -0.003174
    -12.04071     -3.16126     -1.76007        -0.003039     -0.000730      0.003199
      1.37144     -3.76119      1.43725        -0.008459     -0.010180     -0.004478
      1.23257     -3.44811      3.17469        -0.002556     -0.004981      0.006708
     -8.01914    -10.23123     -8.61313         0.001496      0.006306      0.001855
      6.06982    -10.99290     -3.07902         0.003914      0.005005      0.001402
      5.65258    -11.58451     -4.69412        -0.003768      0.004719     -0.002424
     -5.23573     -2.92361      7.21169        -0.004104      0.000427     -0.003173
     -4.74195     -2.33691      8.83042         0.003357      0.011937      0.009725
     -6.45648     -2.61419      8.48476        -0.008447      0.004852      0.000970
     -4.96425     -8.10538     -4.60540        -0.003959     -0.003787     -0.001900
     -6.55002     -7.34571     -4.31645        -0.002811     -0.005935     -0.003624
     -5.12899     -6.74243     -3.44952         0.002698     -0.003948      0.009879
      1.31411     -8.63889     -4.71375        -0.004604     -0.010538     -0.015238
      2.05529    -10.25556     -4.51812         0.013373     -0.018644      0.006001
      2.76010     -9.03287      9.93832         0.019559      0.006099      0.000638
     -0.38336    -11.74664      5.44609        -0.010096      0.002199     -0.004518
      1.21893    -11.02502      5.15784        -0.002198      0.005084      0.003207
     -6.32522     -0.31316     11.65740        -0.002872      0.007527     -0.000708
     -6.38556     -9.66983      0.81598         0.000478     -0.003101      0.000133
     -6.25580     -8.09072     -0.02054        -0.003078      0.008926     -0.008001
     -5.16687     -9.41300     -0.46937         0.005069     -0.004127     -0.008781
     -1.64622     -6.66768      3.73428         0.004553     -0.002382      0.010657
     -0.94155     -7.38206      2.26230         0.003598     -0.006209      0.001852
     -1.80288     -5.83973      2.15003         0.003554      0.006762     -0.000012
      4.52442     -9.09116      7.45255         0.003431      0.003454     -0.005035
     -8.88944     -8.49241      4.25926         0.007779      0.008189      0.001870
     -8.74732     -8.80182      2.52128         0.002222      0.005173     -0.006302
      0.49676     -2.02277     14.31012         0.001257     -0.006267     -0.003429
    -13.58792     -1.26347      8.77678        -0.005999     -0.003953      0.000434
    -13.17320     -0.67103     10.39234         0.001051     -0.006094     -0.000313
     -2.27340     -9.33695     -1.52569         0.004262      0.000995      0.002903
     -2.76824     -9.92427     -3.14328        -0.008936     -0.012387     -0.014854
     -1.05418     -9.64526     -2.79998         0.016893     -0.006082     -0.003131
     -2.55153     -4.15415     10.29448         0.004555      0.005938      0.000728
     -0.96501     -4.91229     10.00396        -0.005291      0.005281      0.003258
     -2.38650     -5.51595      9.13688         0.001295      0.006812      0.001379
     -8.03297     -1.40126     -1.48174         0.002161     -0.000469      0.003691
     -8.54689     -2.34780     -3.35707         0.007101      0.005271      0.014692
     -9.39069     -2.79665     10.87331         0.005251     -0.003264      0.007921
     -8.14128     -0.67160     -0.19796         0.001800      0.000215      0.011077
     -4.46102     -4.70829      3.27576        -0.000681      0.000465      0.002687
     -2.79675     -3.75918      4.27965        -0.012501     -0.005923     -0.013730
     -1.83103     -3.31054      5.31324        -0.011599     -0.002169     -0.002564
     -5.72414     -5.44166      3.03133        -0.007901      0.003797     -0.004583
     -7.23710    -12.14226     -8.12052         0.001591     -0.002799      0.001175
    -13.52095     -1.69148     -2.14643        -0.002301      0.015534     -0.003436
      1.70210     -3.09324      2.24651        -0.006764      0.005843      0.001905
      6.47175    -11.18159     -4.08604        -0.001201      0.009351      0.004072
     -5.32496     -6.20023      9.93063        -0.002630      0.004213      0.001073
     -5.30146     -4.39647      8.73731         0.002085     -0.016631      0.003741
     -5.44233     -2.98921      8.28802        -0.004682     -0.012069      0.008797
     -5.47017     -7.15367     -4.40734        -0.001724     -0.014142     -0.002045
      0.50815    -10.85978      7.15789         0.009411      0.002760      0.004966
      1.03347     -9.89441      9.02146        -0.013442     -0.006111     -0.013421
      1.88708     -9.42657     -5.22137        -0.000473     -0.004928     -0.008333
      0.61281    -11.59692      5.87687        -0.007580      0.011335      0.002864
     -3.05811     -7.54457      2.41349         0.001401     -0.000858      0.003095
     -4.72214     -8.49462      1.41050         0.011153      0.004843      0.013284
     -5.68754     -8.94452      0.37760         0.006446     -0.000104     -0.003877
     -1.79518     -6.81154      2.65842         0.013579     -0.000251      0.003785
     -0.28191     -0.11144     13.81477        -0.002092      0.006537     -0.002517
      6.00371    -10.56126      7.83885         0.004341     -0.016950      0.003408
     -9.21850     -9.15869      3.44785         0.007928     -0.011900     -0.001991
    -13.99166     -1.07332      9.78288        -0.005195     -0.006278     -0.004356
     -2.18869     -6.05952     -4.24287         0.000839      0.013580      0.000936
     -2.21027     -7.86400     -3.05096         0.000080      0.021182     -0.009033
     -2.06811     -9.27089     -2.60227         0.005184      0.002144     -0.000153
     -2.04494     -5.10521     10.09517         0.004935      0.009713      0.001416
     -5.63682     -5.14727     -0.95837        -0.000763      0.003090     -0.006569
     -4.28231     -0.96284      0.80303         0.005663     -0.002446      0.002825
     -3.68372    -10.29342     -6.12158        -0.000048     -0.005436     -0.003455
     -6.30723     -8.06070      5.97406         0.006323      0.005184     -0.000061
     -1.87865     -7.11037      6.64524         0.001143     -0.001326      0.005232
     -3.24663    -11.28625      4.87485        -0.005711      0.005011      0.001234
     -3.83153     -1.96520     11.81196        -0.001445      0.006662      0.003598
     -1.21368     -4.19115     -0.28212        -0.005002     -0.004127     -0.001342
     -6.94850     -2.06429     -1.89126        -0.006859     -0.001264     -0.007642
     -9.05108     -1.54055     -2.38334        -0.007438      0.005114      0.007764
     -7.28279     -2.67751     -3.07885         0.001585     -0.001490     -0.000869
     -3.77463     -4.04184      2.34383         0.002782     -0.001692      0.010762
     -3.86902     -4.56910      4.49993        -0.005648     -0.003653      0.011192
     -2.72344     -3.42666      2.98806        -0.000553      0.000199     -0.007947
     -5.95020    -11.81742     -8.26856        -0.002624     -0.009511      0.000888
      0.03710     -1.21790      1.90881        -0.009199     -0.005256      0.003727
    -12.65192     -0.71061     -2.40354         0.002431      0.002649     -0.002828
     -4.83590     -6.53338      8.73351        -0.000706      0.009290     -0.000341
     -5.61261     -4.86472      9.97743        -0.007169      0.001642      0.011815
     -4.83487     -5.38589      7.97102         0.001342     -0.001803     -0.001315
     -0.57583    -10.19764      7.57142         0.011864     -0.004826     -0.002912
      1.53270    -10.70884      8.05062         0.015919     -0.003160      0.000439
     -0.23428     -9.57327      8.75150        -0.013005     -0.002736     -0.007119
     -3.74612     -8.20793      3.34631        -0.002249      0.001633     -0.007958
     -3.64866     -7.68652      1.18901         0.004560      0.002684     -0.008129
     -4.79716     -8.82374      2.70273        -0.000721     -0.002020      0.007858
     -1.56947     -0.43549     13.95984         0.002056      0.010069     -0.005389
     -7.55466    -11.03564      3.78609         0.011437      0.006771     -0.003658
      5.13341    -11.54189      8.09299        -0.001464     -0.002580      0.000297
     -2.67646     -5.72700     -3.04465         0.004167     -0.015120     -0.011726
     -1.90032     -7.39456     -4.29115         0.005519     -0.013019     -0.003223
     -2.67627     -6.87548     -2.28332        -0.008374      0.014439      0.010573
 -----------------------------------------------------------------------------------
    total drift:                               -0.000263      0.002862      0.001427


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -753.06090371 eV

  energy  without entropy=     -753.06090371  energy(sigma->0) =     -753.06090371
 


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


    POTLOK:  cpu time    0.3472: real time    0.3574


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


 writing wavefunctions
     LOOP+:  cpu time   27.2223: real time   27.8979
    4ORBIT:  cpu time    0.0010: real time    0.0017
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.350   0.328   9.279   9.957
  2        0.428   0.316   9.275  10.019
  3        0.350   0.329   9.279   9.958
  4        0.428   0.316   9.275  10.019
  5        0.351   0.329   9.279   9.958
  6        0.429   0.315   9.275  10.018
  7        0.350   0.329   9.279   9.957
  8        0.429   0.316   9.275  10.020
  9        0.350   0.329   9.278   9.957
 10        0.428   0.315   9.275  10.018
 11        0.350   0.329   9.279   9.958
 12        0.429   0.315   9.275  10.019
 13        0.350   0.329   9.279   9.958
 14        0.428   0.315   9.275  10.017
 15        0.349   0.328   9.279   9.956
 16        0.429   0.316   9.275  10.020
 17        0.637   0.045   0.000   0.681
 18        0.632   0.045   0.000   0.677
 19        0.636   0.044   0.000   0.679
 20        0.637   0.046   0.000   0.683
 21        0.635   0.043   0.000   0.678
 22        0.634   0.046   0.000   0.680
 23        0.637   0.045   0.000   0.681
 24        0.632   0.044   0.000   0.677
 25        0.636   0.044   0.000   0.679
 26        0.637   0.046   0.000   0.683
 27        0.634   0.043   0.000   0.678
 28        0.634   0.046   0.000   0.680
 29        0.637   0.045   0.000   0.681
 30        0.632   0.045   0.000   0.677
 31        0.636   0.044   0.000   0.680
 32        0.637   0.046   0.000   0.683
 33        0.635   0.043   0.000   0.678
 34        0.634   0.046   0.000   0.680
 35        0.637   0.045   0.000   0.681
 36        0.632   0.045   0.000   0.677
 37        0.636   0.044   0.000   0.680
 38        0.637   0.046   0.000   0.683
 39        0.635   0.043   0.000   0.678
 40        0.634   0.046   0.000   0.680
 41        0.636   0.045   0.000   0.681
 42        0.633   0.044   0.000   0.677
 43        0.636   0.044   0.000   0.680
 44        0.637   0.046   0.000   0.683
 45        0.634   0.043   0.000   0.678
 46        0.634   0.046   0.000   0.680
 47        0.637   0.045   0.000   0.681
 48        0.632   0.044   0.000   0.677
 49        0.636   0.044   0.000   0.680
 50        0.637   0.046   0.000   0.683
 51        0.635   0.043   0.000   0.678
 52        0.634   0.046   0.000   0.680
 53        0.637   0.045   0.000   0.681
 54        0.632   0.045   0.000   0.677
 55        0.636   0.044   0.000   0.680
 56        0.637   0.046   0.000   0.683
 57        0.634   0.043   0.000   0.678
 58        0.634   0.046   0.000   0.680
 59        0.637   0.045   0.000   0.681
 60        0.632   0.045   0.000   0.677
 61        0.636   0.044   0.000   0.680
 62        0.637   0.046   0.000   0.683
 63        0.634   0.043   0.000   0.677
 64        0.634   0.046   0.000   0.680
 65        0.865   1.750   0.000   2.615
 66        0.865   1.756   0.000   2.621
 67        0.840   1.813   0.000   2.653
 68        0.841   1.821   0.000   2.662
 69        0.865   1.750   0.000   2.614
 70        0.865   1.756   0.000   2.621
 71        0.840   1.812   0.000   2.652
 72        0.841   1.821   0.000   2.662
 73        0.865   1.749   0.000   2.614
 74        0.865   1.756   0.000   2.621
 75        0.840   1.813   0.000   2.653
 76        0.841   1.821   0.000   2.662
 77        0.865   1.750   0.000   2.615
 78        0.865   1.756   0.000   2.621
 79        0.840   1.813   0.000   2.653
 80        0.841   1.821   0.000   2.662
 81        0.864   1.749   0.000   2.613
 82        0.865   1.756   0.000   2.621
 83        0.840   1.812   0.000   2.652
 84        0.840   1.821   0.000   2.661
 85        0.865   1.750   0.000   2.615
 86        0.865   1.756   0.000   2.621
 87        0.840   1.813   0.000   2.653
 88        0.841   1.821   0.000   2.662
 89        0.865   1.749   0.000   2.614
 90        0.865   1.756   0.000   2.621
 91        0.840   1.813   0.000   2.653
 92        0.841   1.821   0.000   2.662
 93        0.865   1.750   0.000   2.614
 94        0.865   1.756   0.000   2.621
 95        0.840   1.813   0.000   2.653
 96        0.841   1.821   0.000   2.661
 97        1.504   2.760   0.034   4.298
 98        1.504   2.760   0.035   4.298
 99        1.504   2.760   0.035   4.299
100        1.504   2.760   0.034   4.298
101        1.504   2.760   0.034   4.299
102        1.504   2.760   0.035   4.298
103        1.504   2.760   0.035   4.299
104        1.504   2.760   0.034   4.298
105        1.246   2.610   0.000   3.856
106        1.234   2.680   0.000   3.915
107        1.240   2.629   0.000   3.869
108        1.246   2.610   0.000   3.856
109        1.234   2.680   0.000   3.915
110        1.240   2.628   0.000   3.869
111        1.246   2.610   0.000   3.856
112        1.234   2.680   0.000   3.914
113        1.240   2.629   0.000   3.869
114        1.246   2.610   0.000   3.856
115        1.234   2.681   0.000   3.915
116        1.240   2.628   0.000   3.869
117        1.246   2.609   0.000   3.855
118        1.234   2.680   0.000   3.914
119        1.240   2.628   0.000   3.869
120        1.246   2.610   0.000   3.856
121        1.234   2.680   0.000   3.915
122        1.240   2.628   0.000   3.869
123        1.246   2.610   0.000   3.856
124        1.234   2.680   0.000   3.914
125        1.240   2.628   0.000   3.869
126        1.246   2.610   0.000   3.855
127        1.234   2.681   0.000   3.915
128        1.240   2.628   0.000   3.869
------------------------------------------------
tot      105.780 149.843 148.705 404.328
 

 total amount of memory used by VASP on root node    84463. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       4345. kBytes
   fftplans  :      11326. kBytes
   grid      :      26083. kBytes
   one-center:         46. kBytes
   wavefun   :      12663. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       77.153
                            User time (sec):       74.564
                          System time (sec):        2.589
                         Elapsed time (sec):       79.700
  
                   Maximum memory used (kb):      290208.
                   Average memory used (kb):           0.
  
                          Minor page faults:        82918
                          Major page faults:            6
                 Voluntary context switches:        37066
