 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.05.28  05:43:20
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mo_sv 02Feb2006               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mo_sv 02Feb2006               
   VRHFIN =Mo: 4p5s4d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1862.2866 eV,  136.8742 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mo_sv 02Feb2006                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   95.940; ZVAL   =   14.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)           
   ENMAX  =  242.676; ENMIN  =  182.007 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  446.014                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.563    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.641    radius for radial grids                                 
   RDEPT  =    2.031    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   11 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -19819.0341   2.0000                                         
     2  0  0.50     -2799.0127   2.0000                                         
     2  1  1.50     -2502.0276   6.0000                                         
     3  0  0.50      -476.4449   2.0000                                         
     3  1  1.50      -379.1496   6.0000                                         
     3  2  2.50      -220.9367  10.0000                                         
     4  0  0.50       -64.3378   2.0000                                         
     5  0  0.50        -4.0862   1.0000                                         
     4  1  1.50       -38.4773   6.0000                                         
     4  2  2.50        -3.7535   5.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -64.3377829     23  2.100                                             
     0     -4.0861640     23  2.400                                             
     1    -38.4772993     23  2.100                                             
     1     13.6058260     23  2.100                                             
     2     -3.7534941     23  2.400                                             
     2     -5.1140767     23  2.400                                             
     3     -4.0817478     23  2.500                                             
  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
  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
    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 O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Mo_sv 02Feb2006               :
 energy of atom  1       EATOM=-1862.2866
 kinetic energy error for atom=    0.0070 (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 O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mo  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.944  0.505  0.498- 111 2.06 133 2.07 109 2.08 135 2.09   2 2.11
   2  0.056  0.495  0.502- 112 2.06 134 2.07 110 2.08 136 2.09   1 2.11
   3  0.505  0.944  0.053- 113 2.06 138 2.07 115 2.08 140 2.09   4 2.11
   4  0.495  0.056  0.947- 114 2.06 137 2.07 116 2.08 139 2.09   3 2.11
   5  0.944  0.505  0.053- 147 2.06 117 2.07 143 2.08 125 2.09   6 2.11
   6  0.056  0.495  0.947- 148 2.06 118 2.07 144 2.08 126 2.09   5 2.11
   7  0.943  0.057  0.500- 149 2.07 119 2.07 141 2.07 123 2.07   8 2.11
   8  0.057  0.943  0.500- 150 2.07 120 2.07 142 2.07 124 2.07   7 2.11
   9  0.505  0.944  0.498- 151 2.06 130 2.07 155 2.08 122 2.09  10 2.11
  10  0.495  0.056  0.502- 152 2.06 129 2.07 156 2.08 121 2.09   9 2.11
  11  0.500  0.500  0.945- 154 2.08 146 2.08 127 2.08 131 2.08  12 2.11
  12  0.500  0.500  0.055- 153 2.08 145 2.08 128 2.08 132 2.08  11 2.11
  13  0.008  0.534  0.229-  85 1.09
  14  0.992  0.466  0.771-  86 1.09
  15  0.223  0.223  0.541-  87 1.09
  16  0.777  0.777  0.459-  88 1.09
  17  0.223  0.223  0.012-  89 1.09
  18  0.777  0.777  0.988-  90 1.09
  19  0.534  0.008  0.229-  91 1.09
  20  0.466  0.992  0.771-  92 1.09
  21  0.999  0.230  0.234-  93 1.09
  22  0.001  0.770  0.766-  94 1.09
  23  0.999  0.230  0.537-  95 1.09
  24  0.001  0.770  0.463-  96 1.09
  25  0.535  0.230  0.230-  97 1.09
  26  0.465  0.770  0.770-  98 1.09
  27  0.230  0.999  0.234-  99 1.09
  28  0.770  0.001  0.766- 100 1.09
  29  0.230  0.535  0.005- 101 1.09
  30  0.770  0.465  0.995- 102 1.09
  31  0.230  0.535  0.231- 103 1.09
  32  0.770  0.465  0.769- 104 1.09
  33  0.230  0.999  0.537- 105 1.09
  34  0.770  0.001  0.463- 106 1.09
  35  0.535  0.230  0.005- 107 1.09
  36  0.465  0.770  0.995- 108 1.09
  37  0.073  0.526  0.330- 136 1.29 109 1.29  61 1.48
  38  0.927  0.474  0.670- 135 1.29 110 1.29  62 1.48
  39  0.065  0.328  0.531- 133 1.29 112 1.29  63 1.47
  40  0.935  0.672  0.469- 134 1.29 111 1.29  64 1.47
  41  0.328  0.065  0.076- 138 1.29 114 1.29  65 1.47
  42  0.672  0.935  0.924- 137 1.29 113 1.29  66 1.47
  43  0.526  0.073  0.071- 139 1.29 115 1.29  67 1.48
  44  0.474  0.927  0.929- 140 1.29 116 1.29  68 1.48
  45  0.066  0.328  0.076- 117 1.29 148 1.29  69 1.47
  46  0.934  0.672  0.924- 118 1.29 147 1.29  70 1.47
  47  0.069  0.069  0.530- 119 1.29 150 1.29  71 1.47
  48  0.931  0.931  0.470- 120 1.29 149 1.29  72 1.47
  49  0.526  0.073  0.330- 121 1.29 155 1.29  73 1.48
  50  0.474  0.927  0.670- 122 1.29 156 1.29  74 1.48
  51  0.069  0.069  0.332- 124 1.29 141 1.29  75 1.47
  52  0.931  0.931  0.668- 123 1.29 142 1.29  76 1.47
  53  0.073  0.526  0.071- 126 1.29 143 1.29  77 1.48
  54  0.927  0.474  0.929- 125 1.29 144 1.29  78 1.48
  55  0.329  0.530  0.071- 154 1.29 128 1.29  79 1.48
  56  0.671  0.470  0.929- 153 1.29 127 1.29  80 1.48
  57  0.328  0.066  0.531- 130 1.29 152 1.29  81 1.47
  58  0.672  0.934  0.469- 129 1.29 151 1.29  82 1.47
  59  0.530  0.329  0.070- 131 1.29 145 1.29  83 1.48
  60  0.470  0.671  0.930- 132 1.29 146 1.29  84 1.48
  61  0.114  0.535  0.239-  85 1.40 103 1.40  37 1.48
  62  0.886  0.465  0.761-  86 1.40 104 1.40  38 1.48
  63  0.106  0.236  0.541-  87 1.40  95 1.40  39 1.47
  64  0.894  0.764  0.459-  88 1.40  96 1.40  40 1.47
  65  0.236  0.106  0.118-  89 1.40  99 1.40  41 1.47
  66  0.764  0.894  0.882-  90 1.40 100 1.40  42 1.47
  67  0.535  0.114  0.112-  91 1.40 107 1.40  43 1.48
  68  0.465  0.886  0.888-  92 1.40 108 1.40  44 1.48
  69  0.106  0.236  0.118-  89 1.40  93 1.40  45 1.47
  70  0.894  0.764  0.882-  90 1.40  94 1.40  46 1.47
  71  0.109  0.109  0.540-  95 1.40 105 1.40  47 1.47
  72  0.891  0.891  0.460-  96 1.40 106 1.40  48 1.47
  73  0.535  0.114  0.239-  91 1.40  97 1.40  49 1.48
  74  0.465  0.886  0.761-  92 1.40  98 1.40  50 1.48
  75  0.109  0.109  0.242-  99 1.40  93 1.40  51 1.47
  76  0.891  0.891  0.758- 100 1.40  94 1.40  52 1.47
  77  0.114  0.535  0.112-  85 1.40 101 1.40  53 1.48
  78  0.886  0.465  0.888-  86 1.40 102 1.40  54 1.48
  79  0.238  0.537  0.113- 101 1.40 103 1.40  55 1.48
  80  0.762  0.463  0.887- 102 1.40 104 1.40  56 1.48
  81  0.236  0.106  0.541-  87 1.40 105 1.40  57 1.47
  82  0.764  0.894  0.459-  88 1.40 106 1.40  58 1.47
  83  0.537  0.238  0.112- 107 1.40  97 1.40  59 1.48
  84  0.463  0.762  0.888- 108 1.40  98 1.40  60 1.48
  85  0.072  0.536  0.196-  13 1.09  77 1.40  61 1.40
  86  0.928  0.464  0.804-  14 1.09  78 1.40  62 1.40
  87  0.191  0.191  0.542-  15 1.09  81 1.40  63 1.40
  88  0.809  0.809  0.458-  16 1.09  82 1.40  64 1.40
  89  0.191  0.191  0.076-  17 1.09  69 1.40  65 1.40
  90  0.809  0.809  0.924-  18 1.09  70 1.40  66 1.40
  91  0.536  0.072  0.196-  19 1.09  73 1.40  67 1.40
  92  0.464  0.928  0.804-  20 1.09  74 1.40  68 1.40
  93  0.064  0.195  0.200-  21 1.09  69 1.40  75 1.40
  94  0.936  0.805  0.800-  22 1.09  70 1.40  76 1.40
  95  0.064  0.195  0.540-  23 1.09  63 1.40  71 1.40
  96  0.936  0.805  0.460-  24 1.09  64 1.40  72 1.40
  97  0.537  0.197  0.197-  25 1.09  73 1.40  83 1.40
  98  0.463  0.803  0.803-  26 1.09  74 1.40  84 1.40
  99  0.195  0.064  0.201-  27 1.09  65 1.40  75 1.40
 100  0.805  0.936  0.799-  28 1.09  66 1.40  76 1.40
 101  0.197  0.536  0.070-  29 1.09  77 1.40  79 1.40
 102  0.803  0.464  0.930-  30 1.09  78 1.40  80 1.40
 103  0.197  0.536  0.197-  31 1.09  61 1.40  79 1.40
 104  0.803  0.464  0.803-  32 1.09  62 1.40  80 1.40
 105  0.195  0.064  0.540-  33 1.09  81 1.40  71 1.40
 106  0.805  0.936  0.460-  34 1.09  82 1.40  72 1.40
 107  0.537  0.197  0.070-  35 1.09  67 1.40  83 1.40
 108  0.463  0.803  0.930-  36 1.09  68 1.40  84 1.40
 109  0.996  0.525  0.368-  37 1.29   1 2.08
 110  0.004  0.475  0.632-  38 1.29   2 2.08
 111  0.891  0.637  0.473-  40 1.29   1 2.06
 112  0.109  0.363  0.527-  39 1.29   2 2.06
 113  0.637  0.891  0.999-  42 1.29   3 2.06
 114  0.363  0.109  0.001-  41 1.29   4 2.06
 115  0.526  0.996  0.111-  43 1.29   3 2.08
 116  0.474  0.004  0.889-  44 1.29   4 2.08
 117  0.990  0.374  0.115-  45 1.29   5 2.07
 118  0.010  0.626  0.885-  46 1.29   6 2.07
 119  0.992  0.113  0.524-  47 1.29   7 2.07
 120  0.008  0.887  0.476-  48 1.29   8 2.07
 121  0.515  0.115  0.372-  49 1.29  10 2.09
 122  0.485  0.885  0.628-  50 1.29   9 2.09
 123  0.887  0.008  0.629-  52 1.29   7 2.07
 124  0.113  0.992  0.371-  51 1.29   8 2.07
 125  0.885  0.485  0.002-  54 1.29   5 2.09
 126  0.115  0.515  0.998-  53 1.29   6 2.09
 127  0.631  0.475  0.888-  56 1.29  11 2.08
 128  0.369  0.525  0.112-  55 1.29  12 2.08
 129  0.626  0.010  0.478-  58 1.29  10 2.07
 130  0.374  0.990  0.522-  57 1.29   9 2.07
 131  0.525  0.369  0.995-  59 1.29  11 2.08
 132  0.475  0.631  0.005-  60 1.29  12 2.08
 133  0.990  0.374  0.522-  39 1.29   1 2.07
 134  0.010  0.626  0.478-  40 1.29   2 2.07
 135  0.885  0.485  0.627-  38 1.29   1 2.09
 136  0.115  0.515  0.373-  37 1.29   2 2.09
 137  0.626  0.010  0.885-  42 1.29   4 2.07
 138  0.374  0.990  0.115-  41 1.29   3 2.07
 139  0.515  0.115  0.998-  43 1.29   4 2.09
 140  0.485  0.885  0.002-  44 1.29   3 2.09
 141  0.992  0.113  0.371-  51 1.29   7 2.07
 142  0.008  0.887  0.629-  52 1.29   8 2.07
 143  0.996  0.525  0.111-  53 1.29   5 2.08
 144  0.004  0.475  0.889-  54 1.29   6 2.08
 145  0.525  0.368  0.112-  59 1.29  12 2.08
 146  0.475  0.632  0.888-  60 1.29  11 2.08
 147  0.891  0.637  0.999-  46 1.29   5 2.06
 148  0.109  0.363  0.001-  45 1.29   6 2.06
 149  0.887  0.008  0.475-  48 1.29   7 2.07
 150  0.113  0.992  0.525-  47 1.29   8 2.07
 151  0.637  0.891  0.473-  58 1.29   9 2.06
 152  0.363  0.109  0.527-  57 1.29  10 2.06
 153  0.632  0.475  0.005-  56 1.29  12 2.08
 154  0.368  0.525  0.995-  55 1.29  11 2.08
 155  0.525  0.996  0.368-  49 1.29   9 2.08
 156  0.475  0.004  0.632-  50 1.29  10 2.08
 

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     0.000001     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=    470
   number of dos      NEDOS =    301   number of ions     NIONS =    156
   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=  26401
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  288
   support grid    NGXF=   288 NGYF=  288 NGZF=  288
   ions per type =              12  24  72  48
 NGX,Y,Z   is equivalent  to a cutoff of  12.39, 12.38, 12.51 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.78, 24.77, 25.01 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  142
 SYSTEM =  unknown system                          
 POSCAR =  Mo  H  C  O                             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      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.  35.92 35.94 35.59*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
 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=  -0.853E-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 =  95.94  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  14.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     768.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.53E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.94       215.56
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.877733  1.658675 10.482142  0.770416
  Thomas-Fermi vector in A             =   1.997723
 
 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           86
 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 :     4983.08
      direct lattice vectors                 reciprocal lattice vectors
   -16.925711131  0.000000000 -9.313650000    -0.029230278 -0.019065830 -0.054249060
   -16.930244096 -0.544483102  9.313650000    -0.029178104 -0.022310018  0.053025415
   -11.068775551 15.611159881  0.477495269    -0.001017668  0.063278615  0.001849410

  length of vectors
    19.319000326 19.330641565 19.142991061     0.064504849  0.064504211  0.063313814


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4983.08
      direct lattice vectors                 reciprocal lattice vectors
   -16.925711131  0.000000000 -9.313650000    -0.029230278 -0.019065830 -0.054249060
   -16.930244096 -0.544483102  9.313650000    -0.029178104 -0.022310018  0.053025415
   -11.068775551 15.611159881  0.477495269    -0.001017668  0.063278615  0.001849410

  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) 
   0.94388699  0.50542978  0.49754842
   0.05610836  0.49457374  0.50244870
   0.50544257  0.94389204  0.05310004
   0.49455866  0.05610412  0.94690387
   0.94391846  0.50532549  0.05305059
   0.05608493  0.49467209  0.94694697
   0.94339717  0.05660120  0.49987371
   0.05660687  0.94339583  0.50012639
   0.50530732  0.94392041  0.49768299
   0.49469078  0.05607814  0.50231845
   0.49984320  0.50011832  0.94503074
   0.50015752  0.49988157  0.05497459
   0.00754461  0.53422257  0.22920816
   0.99245513  0.46577783  0.77078886
   0.22332611  0.22339367  0.54117978
   0.77667138  0.77660861  0.45882051
   0.22337339  0.22331216  0.01216820
   0.77662746  0.77668493  0.98783127
   0.53428493  0.00752800  0.22902775
   0.46571199  0.99247361  0.77097443
   0.99884446  0.23008623  0.23366733
   0.00115617  0.76991288  0.76633028
   0.99852533  0.23036797  0.53738489
   0.00147309  0.76963422  0.46261411
   0.53480753  0.22968778  0.23032376
   0.46518929  0.77031376  0.76967778
   0.23040633  0.99855384  0.23374661
   0.76959443  0.00144517  0.76625548
   0.22966179  0.53478160  0.00527953
   0.77034094  0.46521852  0.99471876
   0.22984026  0.53465977  0.23061536
   0.77015844  0.46534271  0.76938365
   0.23007546  0.99883190  0.53743265
   0.76992458  0.00117078  0.46256765
   0.53475506  0.22977139  0.00494496
   0.46524378  0.77022892  0.99505717
   0.07273814  0.52587951  0.33036959
   0.92725976  0.47412442  0.66962755
   0.06537007  0.32811018  0.53083374
   0.93462696  0.67189278  0.46916528
   0.32812275  0.06537530  0.07572376
   0.67187832  0.93462184  0.92427891
   0.52595317  0.07270536  0.07101950
   0.47404518  0.92729443  0.92898326
   0.06554104  0.32803714  0.07569333
   0.93446141  0.67196061  0.92430359
   0.06886726  0.06912731  0.53038843
   0.93113643  0.93087047  0.46961105
   0.52588526  0.07267717  0.33026832
   0.47411151  0.92732326  0.66973319
   0.06915054  0.06888213  0.33164705
   0.93085238  0.93111485  0.66835305
   0.07266558  0.52587419  0.07121249
   0.92734024  0.47412380  0.92878252
   0.32878133  0.53007056  0.07072853
   0.67121941  0.46993061  0.92927299
   0.32803612  0.06555192  0.53074031
   0.67196281  0.93444855  0.46926055
   0.53011856  0.32876968  0.07045726
   0.46988010  0.67123032  0.92954743
   0.11363303  0.53527542  0.23912371
   0.88636601  0.46472640  0.76087400
   0.10574674  0.23575222  0.54091516
   0.89425113  0.76425050  0.45908386
   0.23576247  0.10575333  0.11763385
   0.76423833  0.89424472  0.88236692
   0.53535487  0.11359462  0.11199554
   0.46464224  0.88640721  0.88800601
   0.10594417  0.23561387  0.11759650
   0.89405746  0.76438403  0.88240235
   0.10906415  0.10935070  0.53979843
   0.89093618  0.89065020  0.46020053
   0.53534612  0.11354623  0.23894791
   0.46465262  0.88645401  0.76105359
   0.10937325  0.10907908  0.24182391
   0.89062785  0.89091926  0.75817688
   0.11354354  0.53530290  0.11223339
   0.88645890  0.46469701  0.88776297
   0.23831223  0.53694475  0.11254816
   0.76168869  0.46305673  0.88745082
   0.23561195  0.10594403  0.54088836
   0.76438715  0.89405882  0.45911130
   0.53700537  0.23829360  0.11224578
   0.46299273  0.76170701  0.88775701
   0.07164342  0.53604133  0.19625418
   0.92835679  0.46395958  0.80374221
   0.19078244  0.19091389  0.54246766
   0.80921534  0.80908868  0.45753263
   0.19091381  0.19077876  0.07589159
   0.80908772  0.80921899  0.92410853
   0.53610645  0.07162452  0.19606925
   0.46389149  0.92837707  0.80393230
   0.06449333  0.19479948  0.20045051
   0.93550775  0.80519895  0.79954836
   0.06420379  0.19502592  0.54029543
   0.93579487  0.80497546  0.45970354
   0.53653228  0.19661036  0.19678493
   0.46346680  0.80338913  0.80321718
   0.19505485  0.06422524  0.20050717
   0.80494624  0.93577310  0.79949361
   0.19660394  0.53648120  0.07016230
   0.80339875  0.46351780  0.92983595
   0.19671625  0.53642722  0.19705106
   0.80328236  0.46357520  0.80294731
   0.19478981  0.06447398  0.54031123
   0.80521012  0.93552863  0.45968843
   0.53650541  0.19666932  0.06985279
   0.46349289  0.80333152  0.93014936
   0.99598062  0.52547513  0.36763395
   0.00401797  0.47452738  0.63236250
   0.89083665  0.63706378  0.47313912
   0.10915875  0.36294077  0.52685996
   0.63707110  0.89084548  0.99888800
   0.36293070  0.10915136  0.00111402
   0.52554874  0.99595329  0.11088412
   0.47445026  0.00404604  0.88911927
   0.98993157  0.37365584  0.11461155
   0.01007165  0.62634271  0.88538476
   0.99191693  0.11277330  0.52431102
   0.00808745  0.88722306  0.47568778
   0.51484431  0.11521448  0.37230176
   0.48515125  0.88478574  0.62770101
   0.88721098  0.00805865  0.62898451
   0.11279325  0.99193860  0.37101496
   0.88480569  0.48516402  0.00228834
   0.11519923  0.51483525  0.99770608
   0.63137361  0.47503544  0.88802747
   0.36862611  0.52496574  0.11197470
   0.62635886  0.01005418  0.47821651
   0.37363859  0.98994699  0.52178374
   0.52497531  0.36857217  0.99451043
   0.47502413  0.63142863  0.00549365
   0.98976114  0.37381002  0.52175004
   0.01023605  0.62619205  0.47824832
   0.88470603  0.48527706  0.62748606
   0.11529158  0.51472657  0.37251107
   0.62616804  0.01022729  0.88532106
   0.37383273  0.98976956  0.11468160
   0.51478922  0.11525470  0.99750655
   0.48520957  0.88474449  0.00249555
   0.99216018  0.11257239  0.37077410
   0.00784283  0.88742465  0.62922664
   0.99595317  0.52535229  0.11099979
   0.00405279  0.47464481  0.88899455
   0.52529886  0.36834138  0.11174350
   0.47470044  0.63165816  0.88826181
   0.89072589  0.63700878  0.99884190
   0.10927740  0.36298872  0.00115502
   0.88743796  0.00785924  0.47545661
   0.11256638  0.99213808  0.52454350
   0.63698585  0.89070492  0.47340645
   0.36301432  0.10929350  0.52659562
   0.63169465  0.47476563  0.00528160
   0.36830693  0.52523530  0.99471992
   0.52533603  0.99597757  0.36768844
   0.47466177  0.00402284  0.63231243
 
 position of ions in cartesian coordinates  (Angst):
 -30.04026000  7.49211000 -3.84606000
 -14.88442000  7.57452000  4.32363000
 -25.12305000  0.31502000  4.10892000
 -19.80168000 14.75172000 -3.63147000
 -25.11898000  0.55304000 -4.05957000
 -19.80574000 14.51360000  4.53701000
 -22.45893000  7.77279000 -8.02062000
 -22.46582000  7.29389000  8.49805000
 -30.04223000  7.25546000  4.32273000
 -14.88246000  7.81124000 -3.84523000
 -27.38766000 14.48072000  0.45381000
 -17.53714000  0.58604000  0.02368000
 -11.70927000  3.28733000  5.01474000
 -33.21543000 11.77930000 -4.53724000
 -13.55226000  8.32681000  0.25904000
 -31.37247000  6.73987000  0.21850000
  -7.69617000  0.06837000  0.00524000
 -37.22852000 14.99830000  0.47222000
 -11.70566000  3.57129000 -4.79667000
 -33.21907000 11.49542000  5.27421000
 -23.38798000  3.52254000 -7.04837000
 -21.53672000 11.54410000  7.52585000
 -26.74913000  8.26377000 -6.89775000
 -18.17560000  6.80289000  7.37528000
 -15.49007000  3.47056000 -2.73180000
 -29.43465000 11.59614000  3.20934000
 -23.39284000  3.10536000  7.26587000
 -21.53191000 11.96135000 -6.78839000
 -12.99961000 -0.20876000  2.84430000
 -31.92515000 15.27541000 -2.36683000
 -15.49476000  3.30906000  2.94910000
 -29.42998000 11.75760000 -2.47157000
 -26.75338000  7.84610000  7.41655000
 -18.17140000  7.22058000 -6.93903000
 -12.99593000 -0.04791000 -2.83815000
 -31.92881000 15.11462000  3.31566000
 -13.79120000  4.87112000  4.37815000
 -31.13353000 10.19551000 -3.90060000
 -12.53710000  8.10828000  2.70054000
 -32.38762000  6.95838000 -2.22299000
  -7.49870000  1.14654000 -2.41098000
 -37.42603000 13.92018000  2.88844000
 -10.91915000  1.06911000 -4.18748000
 -34.00558000 13.99761000  4.66499000
  -7.50091000  1.00305000  2.48094000
 -37.42379000 14.06358000 -2.00349000
  -8.20672000  8.24234000  0.25568000
 -36.71803000  6.82433000  0.22176000
 -13.78709000  5.11630000 -4.06332000
 -31.13761000  9.95040000  4.54085000
  -6.00754000  5.13989000  0.15586000
 -38.91719000  9.92679000  0.32158000
 -10.92133000  0.82538000  4.25503000
 -34.00341000 14.24122000 -3.77761000
 -15.32196000  0.81554000  1.90851000
 -29.60282000 14.25116000 -1.43101000
 -12.53670000  8.24978000 -2.19126000
 -32.38803000  6.81691000  2.66877000
 -15.31866000  0.92091000 -1.84165000
 -29.60610000 14.14584000  2.31916000
 -13.63247000  3.44155000  4.04121000
 -31.29225000 11.62509000 -3.56369000
 -11.76845000  8.31595000  1.46911000
 -33.15628000  6.75071000 -0.99157000
  -7.08294000  1.77882000 -1.15469000
 -37.84178000 13.28787000  1.63216000
 -12.22410000  1.68653000 -3.87465000
 -32.70063000 13.38017000  4.35219000
  -7.08383000  1.70753000  1.26385000
 -37.84088000 13.35913000 -0.78639000
  -9.67223000  8.36734000  0.26042000
 -35.25251000  6.69932000  0.21708000
 -13.62834000  3.66843000 -3.81440000
 -31.29639000 11.39827000  4.29191000
  -6.37465000  3.71576000  0.11273000
 -38.55008000 11.35093000  0.36474000
 -12.22690000  1.46063000  3.98171000
 -32.69783000 13.60599000 -3.50424000
 -14.36998000  1.46465000  2.83510000
 -30.55478000 13.60201000 -2.35760000
 -11.76853000  8.38621000 -0.94941000
 -33.15623000  6.68046000  1.42694000
 -14.36599000  1.62254000 -2.72850000
 -30.55875000 13.44418000  3.20602000
 -12.46022000  2.77189000  4.41895000
 -32.46449000 12.29473000 -3.94145000
 -12.46580000  8.36460000  0.26025000
 -32.45894000  6.70208000  0.21729000
  -7.30131000  1.08088000  0.03498000
 -37.62341000 13.98580000  0.44248000
 -12.45685000  3.02187000 -4.23240000
 -32.46789000 12.04483000  4.70993000
  -6.60834000  3.02320000  1.30934000
 -38.31637000 12.04346000 -0.83187000
 -10.36894000  8.32845000  1.47642000
 -34.55578000  6.73821000 -0.99890000
 -14.58802000  2.96499000 -3.07195000
 -30.33671000 12.10172000  3.54945000
  -6.60816000  3.09518000 -1.12276000
 -38.31657000 11.97151000  1.60023000
 -13.18703000  0.80321000  3.19900000
 -31.73771000 14.26344000 -2.72154000
 -14.59252000  2.78412000  3.25804000
 -30.33221000 12.28253000 -2.78051000
 -10.36910000  8.39978000 -0.95572000
 -34.55567000  6.66689000  1.43324000
 -13.18358000  0.98340000 -3.13176000
 -31.74116000 14.08331000  3.60928000
 -29.82336000  5.45308000 -4.20658000
 -15.10135000  9.61354000  4.68411000
 -31.10076000  7.03938000 -2.13763000
 -13.82396000  8.02728000  2.61521000
 -36.92158000 15.10875000  2.84053000
  -8.00315000 -0.04204000 -2.36308000
 -26.98437000  1.18875000  4.43413000
 -17.94037000 13.87798000 -3.95663000
 -24.34999000  1.58577000 -5.68505000
 -20.57473000 13.48085000  6.16250000
 -24.50166000  8.12370000 -7.93768000
 -20.42307000  6.94296000  8.41510000
 -14.78564000  5.74933000 -3.54424000
 -30.13905000  9.31739000  4.02178000
 -22.11520000  9.81479000 -7.88778000
 -22.80955000  5.25188000  8.36521000
 -23.21524000 -0.22844000 -3.72103000
 -21.70950000 15.29503000  4.19847000
 -28.55829000 13.60449000 -1.03205000
 -16.36648000  1.46222000  1.50956000
 -16.06506000  7.46004000 -5.51170000
 -28.85965000  7.60664000  5.98923000
 -26.13361000 15.32478000 -0.98181000
 -18.79117000 -0.25804000  1.45932000
 -28.85624000  7.94159000 -5.48762000
 -16.06846000  7.12506000  5.96516000
 -30.13564000  9.53156000 -3.42052000
 -14.78908000  5.53507000  3.89807000
 -20.57091000 13.81532000 -5.31392000
 -24.35381000  1.25140000  5.79138000
 -21.70564000 15.50948000 -3.24482000
 -23.21908000 -0.44277000  3.72232000
 -22.80291000  5.72692000 -8.01513000
 -22.12183000  9.33977000  8.49257000
 -26.98019000  1.44679000 -4.33001000
 -17.94453000 13.61980000  4.80742000
 -16.36403000  1.54389000 -1.40849000
 -28.56074000 13.52287000  1.88599000
 -36.91684000 15.24624000 -1.88609000
  -8.00787000 -0.17961000  2.36353000
 -20.41630000  7.41815000 -7.96506000
 -24.50846000  7.64853000  8.44249000
 -31.10132000  6.90545000  2.58910000
 -13.82341000  8.16126000 -2.11162000
 -18.78824000 -0.17605000 -1.45906000
 -26.13655000 15.24275000  1.93655000
 -29.82369000  5.19775000  4.55896000
 -15.10102000  9.86894000 -4.08144000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   67061

 maximum and minimum number of plane-waves per node :      6709     6701

 maximum number of plane-waves:     67061
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -30   IYMIN=  -30   IZMIN=    0

 NGX is ok and might be reduce to 132
 NGY is ok and might be reduce to 132
 NGZ is ok and might be reduce to 142

 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   111424. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      20613. kBytes
   fftplans  :      14893. kBytes
   grid      :      30488. kBytes
   one-center:        124. kBytes
   wavefun   :      15306. kBytes
 
     INWAV:  cpu time    1.9547: real time    1.9594
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =288   NGY  =288   NGZ  =288)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          417 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.104
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0094: real time    0.0098


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


    POTLOK:  cpu time    0.3854: real time    0.3890
    SETDIJ:  cpu time    0.0222: real time    0.0423
    TRIAL :  cpu time    3.8962: real time    3.9195
    CORREC:  cpu time    1.8312: real time    1.8363
    CHARGE:  cpu time    0.5316: real time    0.5324
    --------------------------------------------
      LOOP:  cpu time    6.6742: real time    6.7274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1214589E+04  (-0.3598160E-09)
 number of electron     768.0000025 magnetization 
 augmentation part       67.6879884 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       651.67857098
  Ewald energy   TEWEN  =     35180.76644820
  -Hartree energ DENC   =    -82736.40174995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3208.32139553
  PAW double counting   =     78298.21561450   -78255.70547925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11556.40996564
  atomic energy  EATOM  =     53994.94602056
  ---------------------------------------------------
  free energy    TOTEN  =     -1214.58914507 eV

  energy without entropy =    -1214.58914507  energy(sigma->0) =    -1214.58914507


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




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


    POTLOK:  cpu time    0.3865: real time    0.3872
    SETDIJ:  cpu time    0.0149: real time    0.0149
    TRIAL :  cpu time    3.8033: real time    3.8080
    CORREC:  cpu time    1.8234: real time    1.8245
    CHARGE:  cpu time    0.5249: real time    0.5254
    --------------------------------------------
      LOOP:  cpu time    6.5550: real time    6.5620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9749783E-09  (-0.2914834E-09)
 number of electron     768.0000025 magnetization 
 augmentation part       67.6879887 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       651.67857098
  Ewald energy   TEWEN  =     35180.76644820
  -Hartree energ DENC   =    -82736.40179611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3208.32139660
  PAW double counting   =     78298.21501897   -78255.70488359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11556.40992068
  atomic energy  EATOM  =     53994.94602056
  ---------------------------------------------------
  free energy    TOTEN  =     -1214.58914507 eV

  energy without entropy =    -1214.58914507  energy(sigma->0) =    -1214.58914507


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


  average scaling for gradient   1.0855


 average (electrostatic) potential at core
  the test charge radii are     1.0818  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -83.6099       2 -83.6099       3 -83.6094       4 -83.6094       5 -83.6105
       6 -83.6105       7 -83.6097       8 -83.6097       9 -83.6109      10 -83.6109
      11 -83.6371      12 -83.6371      13 -40.0585      14 -40.0586      15 -40.0238
      16 -40.0237      17 -40.0235      18 -40.0235      19 -40.0585      20 -40.0586
      21 -40.0910      22 -40.0910      23 -40.0932      24 -40.0933      25 -40.0742
      26 -40.0742      27 -40.0928      28 -40.0928      29 -40.0743      30 -40.0742
      31 -40.0764      32 -40.0765      33 -40.0917      34 -40.0917      35 -40.0765
      36 -40.0765      37 -59.6682      38 -59.6682      39 -59.6557      40 -59.6557
      41 -59.6558      42 -59.6558      43 -59.6678      44 -59.6678      45 -59.6560
      46 -59.6560      47 -59.6617      48 -59.6617      49 -59.6687      50 -59.6687
      51 -59.6623      52 -59.6623      53 -59.6683      54 -59.6683      55 -59.6742
      56 -59.6742      57 -59.6559      58 -59.6559      59 -59.6743      60 -59.6743
      61 -57.3300      62 -57.3300      63 -57.2894      64 -57.2894      65 -57.2897
      66 -57.2897      67 -57.3294      68 -57.3294      69 -57.2897      70 -57.2897
      71 -57.3203      72 -57.3203      73 -57.3303      74 -57.3304      75 -57.3214
      76 -57.3214      77 -57.3297      78 -57.3297      79 -57.3418      80 -57.3418
      81 -57.2893      82 -57.2893      83 -57.3418      84 -57.3418      85 -57.0982
      86 -57.0981      87 -57.0383      88 -57.0382      89 -57.0385      90 -57.0385
      91 -57.0982      92 -57.0982      93 -57.1074      94 -57.1074      95 -57.1079
      96 -57.1078      97 -57.1145      98 -57.1146      99 -57.1085     100 -57.1085
     101 -57.1140     102 -57.1140     103 -57.1157     104 -57.1158     105 -57.1068
     106 -57.1068     107 -57.1152     108 -57.1152     109 -78.7665     110 -78.7666
     111 -78.8009     112 -78.8010     113 -78.8011     114 -78.8010     115 -78.7669
     116 -78.7669     117 -78.8085     118 -78.8084     119 -78.7906     120 -78.7905
     121 -78.7660     122 -78.7660     123 -78.7893     124 -78.7893     125 -78.7675
     126 -78.7675     127 -78.7722     128 -78.7722     129 -78.8094     130 -78.8095
     131 -78.7728     132 -78.7728     133 -78.8100     134 -78.8100     135 -78.7672
     136 -78.7672     137 -78.8094     138 -78.8094     139 -78.7679     140 -78.7679
     141 -78.7888     142 -78.7888     143 -78.7660     144 -78.7661     145 -78.7718
     146 -78.7719     147 -78.8009     148 -78.8009     149 -78.7905     150 -78.7904
     151 -78.8010     152 -78.8011     153 -78.7725     154 -78.7725     155 -78.7656
     156 -78.7656
 
 
 
 E-fermi :  -2.1923     XC(G=0):  -3.9959     alpha+bet : -3.0548


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -63.3349      2.00000
      2     -63.3061      2.00000
      3     -63.3058      2.00000
      4     -63.3050      2.00000
      5     -63.3049      2.00000
      6     -63.3040      2.00000
      7     -62.6053      2.00000
      8     -62.5871      2.00000
      9     -62.5869      2.00000
     10     -62.5864      2.00000
     11     -62.5862      2.00000
     12     -62.5856      2.00000
     13     -38.6641      2.00000
     14     -38.6227      2.00000
     15     -38.6227      2.00000
     16     -38.6218      2.00000
     17     -38.6212      2.00000
     18     -38.6179      2.00000
     19     -37.4616      2.00000
     20     -37.4544      2.00000
     21     -37.4494      2.00000
     22     -37.4489      2.00000
     23     -37.4487      2.00000
     24     -37.4484      2.00000
     25     -37.4429      2.00000
     26     -37.4410      2.00000
     27     -37.4349      2.00000
     28     -37.4348      2.00000
     29     -37.4344      2.00000
     30     -37.4344      2.00000
     31     -36.9520      2.00000
     32     -36.9461      2.00000
     33     -36.9453      2.00000
     34     -36.9448      2.00000
     35     -36.9447      2.00000
     36     -36.9442      2.00000
     37     -36.9407      2.00000
     38     -36.9389      2.00000
     39     -36.9320      2.00000
     40     -36.9319      2.00000
     41     -36.9318      2.00000
     42     -36.9314      2.00000
     43     -35.4301      2.00000
     44     -35.4242      2.00000
     45     -35.4216      2.00000
     46     -35.4213      2.00000
     47     -35.4210      2.00000
     48     -35.4202      2.00000
     49     -25.2606      2.00000
     50     -25.2577      2.00000
     51     -25.2545      2.00000
     52     -25.2528      2.00000
     53     -25.2522      2.00000
     54     -25.2262      2.00000
     55     -25.1354      2.00000
     56     -25.1291      2.00000
     57     -25.1276      2.00000
     58     -25.1243      2.00000
     59     -25.1227      2.00000
     60     -25.1086      2.00000
     61     -25.0416      2.00000
     62     -25.0408      2.00000
     63     -25.0333      2.00000
     64     -25.0325      2.00000
     65     -25.0196      2.00000
     66     -25.0184      2.00000
     67     -25.0106      2.00000
     68     -25.0036      2.00000
     69     -24.9997      2.00000
     70     -24.9952      2.00000
     71     -24.9951      2.00000
     72     -24.9934      2.00000
     73     -22.8660      2.00000
     74     -22.8653      2.00000
     75     -22.8625      2.00000
     76     -22.8610      2.00000
     77     -22.8574      2.00000
     78     -22.8172      2.00000
     79     -22.7651      2.00000
     80     -22.7513      2.00000
     81     -22.7501      2.00000
     82     -22.7476      2.00000
     83     -22.7465      2.00000
     84     -22.7247      2.00000
     85     -22.6545      2.00000
     86     -22.6542      2.00000
     87     -22.6489      2.00000
     88     -22.6488      2.00000
     89     -22.6308      2.00000
     90     -22.6292      2.00000
     91     -22.6054      2.00000
     92     -22.6029      2.00000
     93     -22.6026      2.00000
     94     -22.5995      2.00000
     95     -22.5974      2.00000
     96     -22.5932      2.00000
     97     -19.7304      2.00000
     98     -19.7271      2.00000
     99     -19.7138      2.00000
    100     -19.7118      2.00000
    101     -19.6890      2.00000
    102     -19.6868      2.00000
    103     -19.6740      2.00000
    104     -19.6738      2.00000
    105     -17.3125      2.00000
    106     -17.3027      2.00000
    107     -17.3005      2.00000
    108     -17.3001      2.00000
    109     -17.2690      2.00000
    110     -17.2611      2.00000
    111     -17.2592      2.00000
    112     -17.2573      2.00000
    113     -17.2563      2.00000
    114     -17.2559      2.00000
    115     -17.2546      2.00000
    116     -17.2527      2.00000
    117     -17.2218      2.00000
    118     -17.2214      2.00000
    119     -17.2166      2.00000
    120     -17.2163      2.00000
    121     -14.2076      2.00000
    122     -14.2048      2.00000
    123     -14.1376      2.00000
    124     -14.1339      2.00000
    125     -14.1302      2.00000
    126     -14.1222      2.00000
    127     -14.1097      2.00000
    128     -14.1071      2.00000
    129     -14.1029      2.00000
    130     -14.0981      2.00000
    131     -14.0456      2.00000
    132     -14.0429      2.00000
    133     -14.0284      2.00000
    134     -14.0263      2.00000
    135     -14.0219      2.00000
    136     -14.0200      2.00000
    137     -13.8018      2.00000
    138     -13.7633      2.00000
    139     -13.7204      2.00000
    140     -13.7070      2.00000
    141     -13.4716      2.00000
    142     -13.4686      2.00000
    143     -13.4293      2.00000
    144     -13.4275      2.00000
    145     -11.5770      2.00000
    146     -11.5737      2.00000
    147     -11.5426      2.00000
    148     -11.5378      2.00000
    149     -11.5288      2.00000
    150     -11.4601      2.00000
    151     -11.4522      2.00000
    152     -11.4520      2.00000
    153     -11.2750      2.00000
    154     -11.2749      2.00000
    155     -11.2743      2.00000
    156     -11.2712      2.00000
    157     -11.2529      2.00000
    158     -11.2495      2.00000
    159     -11.2484      2.00000
    160     -11.2395      2.00000
    161     -10.9343      2.00000
    162     -10.9172      2.00000
    163     -10.8738      2.00000
    164     -10.8650      2.00000
    165     -10.8586      2.00000
    166     -10.8570      2.00000
    167     -10.8149      2.00000
    168     -10.8124      2.00000
    169     -10.8097      2.00000
    170     -10.8034      2.00000
    171     -10.7844      2.00000
    172     -10.7697      2.00000
    173     -10.4259      2.00000
    174     -10.4121      2.00000
    175     -10.4019      2.00000
    176     -10.3795      2.00000
    177     -10.3733      2.00000
    178     -10.3481      2.00000
    179     -10.3358      2.00000
    180     -10.3298      2.00000
    181     -10.3293      2.00000
    182     -10.3094      2.00000
    183     -10.2887      2.00000
    184     -10.2823      2.00000
    185      -9.7436      2.00000
    186      -9.7428      2.00000
    187      -9.7237      2.00000
    188      -9.7092      2.00000
    189      -9.7076      2.00000
    190      -9.6970      2.00000
    191      -9.6939      2.00000
    192      -9.6858      2.00000
    193      -9.6801      2.00000
    194      -9.6315      2.00000
    195      -9.6203      2.00000
    196      -9.6180      2.00000
    197      -9.6154      2.00000
    198      -9.6152      2.00000
    199      -9.6008      2.00000
    200      -9.6006      2.00000
    201      -9.5729      2.00000
    202      -9.5697      2.00000
    203      -9.5641      2.00000
    204      -9.5544      2.00000
    205      -9.5534      2.00000
    206      -9.5411      2.00000
    207      -9.5373      2.00000
    208      -9.5362      2.00000
    209      -9.5336      2.00000
    210      -9.5286      2.00000
    211      -9.5283      2.00000
    212      -9.5267      2.00000
    213      -9.5227      2.00000
    214      -9.5154      2.00000
    215      -9.4588      2.00000
    216      -9.4278      2.00000
    217      -9.4101      2.00000
    218      -9.3950      2.00000
    219      -9.3921      2.00000
    220      -9.3606      2.00000
    221      -9.3448      2.00000
    222      -9.3366      2.00000
    223      -9.1885      2.00000
    224      -9.1670      2.00000
    225      -9.1481      2.00000
    226      -9.1095      2.00000
    227      -8.9575      2.00000
    228      -8.9480      2.00000
    229      -8.9459      2.00000
    230      -8.9441      2.00000
    231      -8.9416      2.00000
    232      -8.9312      2.00000
    233      -8.9109      2.00000
    234      -8.8729      2.00000
    235      -8.8642      2.00000
    236      -8.8427      2.00000
    237      -8.8229      2.00000
    238      -8.8091      2.00000
    239      -8.7672      2.00000
    240      -8.7572      2.00000
    241      -8.7480      2.00000
    242      -8.6856      2.00000
    243      -8.6832      2.00000
    244      -8.6815      2.00000
    245      -8.6728      2.00000
    246      -8.5199      2.00000
    247      -8.5153      2.00000
    248      -8.5087      2.00000
    249      -7.3105      2.00000
    250      -7.2699      2.00000
    251      -7.2587      2.00000
    252      -7.2264      2.00000
    253      -7.2213      2.00000
    254      -7.2139      2.00000
    255      -7.2049      2.00000
    256      -7.1632      2.00000
    257      -7.1574      2.00000
    258      -7.1496      2.00000
    259      -7.1301      2.00000
    260      -7.1288      2.00000
    261      -7.1133      2.00000
    262      -7.1023      2.00000
    263      -7.0999      2.00000
    264      -7.0840      2.00000
    265      -7.0745      2.00000
    266      -7.0469      2.00000
    267      -7.0331      2.00000
    268      -7.0259      2.00000
    269      -7.0236      2.00000
    270      -7.0181      2.00000
    271      -7.0056      2.00000
    272      -7.0004      2.00000
    273      -6.9967      2.00000
    274      -6.9922      2.00000
    275      -6.9745      2.00000
    276      -6.9711      2.00000
    277      -6.6574      2.00000
    278      -6.6514      2.00000
    279      -6.6489      2.00000
    280      -6.6456      2.00000
    281      -6.6439      2.00000
    282      -6.6039      2.00000
    283      -6.5167      2.00000
    284      -6.5011      2.00000
    285      -6.4866      2.00000
    286      -6.4805      2.00000
    287      -6.4727      2.00000
    288      -6.4680      2.00000
    289      -6.4609      2.00000
    290      -6.4539      2.00000
    291      -6.0855      2.00000
    292      -6.0818      2.00000
    293      -6.0804      2.00000
    294      -5.9907      2.00000
    295      -5.6687      2.00000
    296      -5.6671      2.00000
    297      -5.6604      2.00000
    298      -5.6560      2.00000
    299      -5.6544      2.00000
    300      -5.6386      2.00000
    301      -5.6174      2.00000
    302      -5.6056      2.00000
    303      -5.6013      2.00000
    304      -5.6010      2.00000
    305      -5.5972      2.00000
    306      -5.5875      2.00000
    307      -5.5859      2.00000
    308      -5.5844      2.00000
    309      -5.5675      2.00000
    310      -5.5484      2.00000
    311      -5.5416      2.00000
    312      -5.5226      2.00000
    313      -5.5220      2.00000
    314      -5.5181      2.00000
    315      -5.5141      2.00000
    316      -5.4973      2.00000
    317      -5.4922      2.00000
    318      -5.4885      2.00000
    319      -5.4852      2.00000
    320      -5.4687      2.00000
    321      -5.4489      2.00000
    322      -5.4482      2.00000
    323      -5.4365      2.00000
    324      -5.4199      2.00000
    325      -5.4180      2.00000
    326      -5.4116      2.00000
    327      -5.1573      2.00000
    328      -5.1528      2.00000
    329      -5.1429      2.00000
    330      -5.1387      2.00000
    331      -5.1311      2.00000
    332      -5.1080      2.00000
    333      -5.0346      2.00000
    334      -5.0324      2.00000
    335      -5.0204      2.00000
    336      -5.0163      2.00000
    337      -5.0104      2.00000
    338      -5.0008      2.00000
    339      -4.9942      2.00000
    340      -4.9926      2.00000
    341      -4.9879      2.00000
    342      -4.9718      2.00000
    343      -4.9717      2.00000
    344      -4.9677      2.00000
    345      -4.9557      2.00000
    346      -4.9424      2.00000
    347      -4.8600      2.00000
    348      -4.8467      2.00000
    349      -4.8287      2.00000
    350      -4.7091      2.00000
    351      -4.7049      2.00000
    352      -4.6962      2.00000
    353      -4.6838      2.00000
    354      -4.6735      2.00000
    355      -4.6729      2.00000
    356      -4.6670      2.00000
    357      -4.6649      2.00000
    358      -4.6124      2.00000
    359      -4.6073      2.00000
    360      -4.6039      2.00000
    361      -3.7933      2.00000
    362      -3.7799      2.00000
    363      -3.7728      2.00000
    364      -3.7721      2.00000
    365      -3.7694      2.00000
    366      -3.7671      2.00000
    367      -3.7574      2.00000
    368      -3.7472      2.00000
    369      -3.7320      2.00000
    370      -3.7307      2.00000
    371      -3.7263      2.00000
    372      -3.7246      2.00000
    373      -3.7152      2.00000
    374      -3.7073      2.00000
    375      -3.7032      2.00000
    376      -3.7021      2.00000
    377      -3.6911      2.00000
    378      -3.6905      2.00000
    379      -2.4227      2.00000
    380      -2.3652      2.00000
    381      -2.3601      2.00000
    382      -2.3524      2.00000
    383      -2.3381      2.00000
    384      -2.3205      2.00000
    385      -0.7134      0.00000
    386      -0.6972      0.00000
    387      -0.6966      0.00000
    388      -0.6779      0.00000
    389      -0.6529      0.00000
    390      -0.6486      0.00000
    391      -0.6438      0.00000
    392      -0.6366      0.00000
    393      -0.4990      0.00000
    394      -0.4930      0.00000
    395      -0.4865      0.00000
    396      -0.2457      0.00000
    397      -0.2375      0.00000
    398      -0.2272      0.00000
    399      -0.1912      0.00000
    400      -0.1640      0.00000
    401      -0.1615      0.00000
    402      -0.1471      0.00000
    403      -0.1404      0.00000
    404      -0.1353      0.00000
    405      -0.0426      0.00000
    406      -0.0363      0.00000
    407       0.2690      0.00000
    408       0.2784      0.00000
    409       0.2852      0.00000
    410       0.3003      0.00000
    411       0.6666      0.00000
    412       0.6775      0.00000
    413       0.6794      0.00000
    414       0.6806      0.00000
    415       0.6830      0.00000
    416       0.6871      0.00000
    417       0.6899      0.00000
    418       0.6925      0.00000
    419       0.6989      0.00000
    420       0.6999      0.00000
    421       0.7026      0.00000
    422       0.7033      0.00000
    423       0.7646      0.00000
    424       0.7719      0.00000
    425       0.7775      0.00000
    426       0.9733      0.00000
    427       0.9977      0.00000
    428       1.0090      0.00000
    429       1.0227      0.00000
    430       1.1002      0.00000
    431       1.1095      0.00000
    432       1.1214      0.00000
    433       1.3152      0.00000
    434       1.8381      0.00000
    435       1.8903      0.00000
    436       1.8963      0.00000
    437       1.9020      0.00000
    438       2.1243      0.00000
    439       2.1307      0.00000
    440       2.1366      0.00000
    441       2.1455      0.00000
    442       2.1627      0.00000
    443       2.2208      0.00000
    444       2.2444      0.00000
    445       2.3311      0.00000
    446       2.3341      0.00000
    447       2.3443      0.00000
    448       2.3715      0.00000
    449       2.3812      0.00000
    450       2.4174      0.00000
    451       2.4177      0.00000
    452       2.4211      0.00000
    453       2.4562      0.00000
    454       2.4602      0.00000
    455       2.4680      0.00000
    456       2.4934      0.00000
    457       2.4967      0.00000
    458       2.5368      0.00000
    459       2.5621      0.00000
    460       2.6848      0.00000
    461       2.7140      0.00000
    462       2.7260      0.00000
    463       2.7491      0.00000
    464       2.7591      0.00000
    465       2.7717      0.00000
    466       2.8016      0.00000
    467       2.8197      0.00000
    468       2.8456      0.00000
    469       2.8691      0.00000
    470       2.8725      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
 -4.660  13.146  -0.002   0.018   0.026   0.003  -0.035  -0.054
 13.146   3.191   0.002  -0.025  -0.038  -0.001   0.016   0.024
 -0.002   0.002 -20.078  -0.002  -0.000  11.069   0.002   0.002
  0.018  -0.025  -0.002 -20.070   0.012   0.002  11.053  -0.025
  0.026  -0.038  -0.000   0.012 -20.059   0.002  -0.025  11.030
  0.003  -0.001  11.069   0.002   0.002   4.546  -0.001  -0.001
 -0.035   0.016   0.002  11.053  -0.025  -0.001   4.557   0.016
 -0.054   0.024   0.002  -0.025  11.030  -0.001   0.016   4.571
 -0.001   0.001   0.030  -0.001  -0.003  -0.026   0.000   0.002
 -0.002   0.001   0.020  -0.002  -0.001  -0.017   0.002   0.000
 -0.001   0.001   0.001   0.022  -0.018  -0.001  -0.019   0.016
  0.018  -0.015  -0.001   0.039   0.035   0.000  -0.032  -0.025
  0.014  -0.012   0.001   0.008   0.041  -0.001  -0.004  -0.033
 -0.001   0.001   0.030  -0.001  -0.003  -0.027   0.000   0.002
 -0.002   0.001   0.020  -0.002  -0.001  -0.017   0.002   0.000
 -0.001   0.001   0.001   0.022  -0.019  -0.001  -0.020   0.016
  0.018  -0.016  -0.001   0.040   0.035   0.000  -0.032  -0.026
  0.014  -0.012   0.001   0.008   0.042  -0.001  -0.004  -0.033
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000   0.001   0.001  -0.000   0.001   0.001   0.010   0.008   0.009  -0.142  -0.111  -0.010  -0.007  -0.008
 -0.023   1.348  -0.000   0.008   0.013   0.004  -0.072  -0.114  -0.113   0.030  -0.060   0.868   0.629   0.078  -0.040   0.041
 -0.000  -0.000   2.002   0.000   0.000  -0.042  -0.000  -0.002   0.005   0.002  -0.000  -0.003  -0.002   0.008   0.006   0.001
  0.001   0.008   0.000   2.001  -0.001  -0.000  -0.030   0.018  -0.003  -0.002  -0.000   0.047   0.033   0.003   0.002   0.009
  0.001   0.013   0.000  -0.001   2.000  -0.002   0.018  -0.014  -0.005  -0.003  -0.007   0.068   0.055   0.004   0.003  -0.000
 -0.000   0.004  -0.042  -0.000  -0.002   0.100  -0.000   0.003   0.033   0.023   0.003  -0.008  -0.005  -0.101  -0.067  -0.005
  0.001  -0.072  -0.000  -0.030   0.018  -0.000   0.084  -0.030  -0.007   0.001   0.008   0.120   0.058   0.008   0.003  -0.058
  0.001  -0.114  -0.002   0.018  -0.014   0.003  -0.030   0.059  -0.008  -0.009  -0.024   0.138   0.128   0.012   0.010   0.064
  0.010  -0.113   0.005  -0.003  -0.005   0.033  -0.007  -0.008   2.119  -0.766   0.805  -1.054   0.612  -2.356   0.622  -0.985
  0.008   0.030   0.002  -0.002  -0.003   0.023   0.001  -0.009  -0.766   3.012  -1.537   1.132  -1.774   0.622  -3.163   1.836
  0.009  -0.060  -0.000  -0.000  -0.007   0.003   0.008  -0.024   0.805  -1.537   4.175  -2.296   2.434  -0.985   1.836  -4.743
 -0.142   0.868  -0.003   0.047   0.068  -0.008   0.120   0.138  -1.054   1.132  -2.296   7.674   1.167   1.193  -1.363   2.491
 -0.111   0.629  -0.002   0.033   0.055  -0.005   0.058   0.128   0.612  -1.774   2.434   1.167   7.171  -0.783   2.081  -2.700
 -0.010   0.078   0.008   0.003   0.004  -0.101   0.008   0.012  -2.356   0.622  -0.985   1.193  -0.783   3.469  -0.392   1.116
 -0.007  -0.040   0.006   0.002   0.003  -0.067   0.003   0.010   0.622  -3.163   1.836  -1.363   2.081  -0.392   4.099  -2.041
 -0.008   0.041   0.001   0.009  -0.000  -0.005  -0.058   0.064  -0.985   1.836  -4.743   2.491  -2.700   1.116  -2.041   6.058
  0.139  -0.481   0.003  -0.031  -0.056   0.009  -0.201  -0.201   1.193  -1.362   2.490  -8.223  -0.971  -1.294   1.508  -2.547
  0.108  -0.320   0.003  -0.031  -0.040   0.003  -0.068  -0.211  -0.783   2.081  -2.700  -0.971  -7.834   0.897  -2.278   2.759


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.329   6.155   4.211  12.695
  2        2.329   6.155   4.211  12.695
  3        2.329   6.155   4.212  12.696
  4        2.329   6.155   4.212  12.696
  5        2.329   6.155   4.211  12.695
  6        2.329   6.155   4.211  12.695
  7        2.329   6.155   4.211  12.696
  8        2.329   6.155   4.211  12.696
  9        2.329   6.155   4.211  12.695
 10        2.329   6.155   4.211  12.695
 11        2.325   6.151   4.208  12.683
 12        2.325   6.151   4.208  12.683
 13        0.637   0.048   0.000   0.686
 14        0.637   0.048   0.000   0.686
 15        0.638   0.049   0.000   0.687
 16        0.638   0.049   0.000   0.687
 17        0.638   0.049   0.000   0.687
 18        0.638   0.049   0.000   0.687
 19        0.637   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.686
 21        0.637   0.048   0.000   0.686
 22        0.637   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.686
 24        0.637   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.686
 26        0.637   0.048   0.000   0.686
 27        0.637   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.686
 29        0.637   0.048   0.000   0.686
 30        0.637   0.048   0.000   0.686
 31        0.637   0.048   0.000   0.686
 32        0.637   0.048   0.000   0.686
 33        0.637   0.048   0.000   0.686
 34        0.637   0.048   0.000   0.686
 35        0.637   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.686
 37        0.861   1.696   0.000   2.557
 38        0.861   1.696   0.000   2.557
 39        0.863   1.704   0.000   2.567
 40        0.863   1.704   0.000   2.567
 41        0.863   1.704   0.000   2.567
 42        0.863   1.704   0.000   2.567
 43        0.861   1.696   0.000   2.557
 44        0.861   1.696   0.000   2.557
 45        0.863   1.704   0.000   2.566
 46        0.863   1.704   0.000   2.566
 47        0.862   1.700   0.000   2.562
 48        0.862   1.700   0.000   2.562
 49        0.861   1.696   0.000   2.556
 50        0.861   1.696   0.000   2.556
 51        0.862   1.700   0.000   2.562
 52        0.862   1.700   0.000   2.562
 53        0.861   1.696   0.000   2.557
 54        0.861   1.696   0.000   2.557
 55        0.860   1.695   0.000   2.555
 56        0.860   1.695   0.000   2.555
 57        0.863   1.704   0.000   2.567
 58        0.863   1.704   0.000   2.567
 59        0.860   1.695   0.000   2.555
 60        0.860   1.695   0.000   2.555
 61        0.864   1.784   0.000   2.648
 62        0.864   1.784   0.000   2.648
 63        0.867   1.797   0.000   2.665
 64        0.867   1.797   0.000   2.665
 65        0.867   1.797   0.000   2.664
 66        0.867   1.797   0.000   2.664
 67        0.864   1.785   0.000   2.649
 68        0.864   1.785   0.000   2.649
 69        0.867   1.797   0.000   2.664
 70        0.867   1.797   0.000   2.664
 71        0.865   1.789   0.000   2.654
 72        0.865   1.789   0.000   2.654
 73        0.864   1.784   0.000   2.648
 74        0.864   1.784   0.000   2.648
 75        0.865   1.788   0.000   2.653
 76        0.865   1.788   0.000   2.653
 77        0.864   1.785   0.000   2.649
 78        0.864   1.785   0.000   2.649
 79        0.863   1.782   0.000   2.645
 80        0.863   1.782   0.000   2.645
 81        0.867   1.797   0.000   2.665
 82        0.867   1.797   0.000   2.665
 83        0.863   1.782   0.000   2.645
 84        0.863   1.782   0.000   2.645
 85        0.873   1.761   0.000   2.635
 86        0.873   1.761   0.000   2.635
 87        0.877   1.771   0.000   2.647
 88        0.877   1.771   0.000   2.647
 89        0.877   1.771   0.000   2.647
 90        0.877   1.771   0.000   2.647
 91        0.873   1.761   0.000   2.635
 92        0.873   1.761   0.000   2.635
 93        0.872   1.763   0.000   2.635
 94        0.872   1.763   0.000   2.635
 95        0.873   1.763   0.000   2.636
 96        0.873   1.763   0.000   2.636
 97        0.872   1.759   0.000   2.632
 98        0.872   1.759   0.000   2.632
 99        0.872   1.763   0.000   2.635
100        0.872   1.763   0.000   2.635
101        0.872   1.760   0.000   2.632
102        0.872   1.760   0.000   2.632
103        0.872   1.759   0.000   2.632
104        0.872   1.759   0.000   2.632
105        0.873   1.763   0.000   2.636
106        0.873   1.763   0.000   2.636
107        0.872   1.760   0.000   2.632
108        0.872   1.760   0.000   2.632
109        1.571   3.560   0.000   5.130
110        1.571   3.560   0.000   5.130
111        1.571   3.565   0.000   5.136
112        1.571   3.565   0.000   5.136
113        1.571   3.565   0.000   5.136
114        1.571   3.565   0.000   5.136
115        1.571   3.560   0.000   5.130
116        1.571   3.560   0.000   5.130
117        1.571   3.561   0.000   5.133
118        1.571   3.561   0.000   5.133
119        1.571   3.561   0.000   5.132
120        1.571   3.561   0.000   5.132
121        1.571   3.558   0.000   5.129
122        1.571   3.558   0.000   5.129
123        1.571   3.561   0.000   5.132
124        1.571   3.561   0.000   5.132
125        1.571   3.558   0.000   5.129
126        1.571   3.558   0.000   5.129
127        1.571   3.558   0.000   5.129
128        1.571   3.558   0.000   5.129
129        1.571   3.561   0.000   5.133
130        1.571   3.561   0.000   5.133
131        1.571   3.558   0.000   5.129
132        1.571   3.558   0.000   5.129
133        1.571   3.561   0.000   5.133
134        1.571   3.561   0.000   5.133
135        1.571   3.558   0.000   5.129
136        1.571   3.558   0.000   5.129
137        1.571   3.561   0.000   5.133
138        1.571   3.561   0.000   5.133
139        1.571   3.559   0.000   5.129
140        1.571   3.559   0.000   5.129
141        1.571   3.561   0.000   5.132
142        1.571   3.561   0.000   5.132
143        1.571   3.559   0.000   5.130
144        1.571   3.559   0.000   5.130
145        1.571   3.558   0.000   5.129
146        1.571   3.558   0.000   5.129
147        1.571   3.565   0.000   5.136
148        1.571   3.565   0.000   5.136
149        1.571   3.561   0.000   5.132
150        1.571   3.561   0.000   5.132
151        1.571   3.565   0.000   5.136
152        1.571   3.565   0.000   5.136
153        1.571   3.558   0.000   5.129
154        1.571   3.558   0.000   5.129
155        1.571   3.559   0.000   5.130
156        1.571   3.559   0.000   5.130
------------------------------------------------
tot      181.040 371.941  50.530 603.511
 
    FORLOC:  cpu time    0.1745: real time    0.1745
    FORNL :  cpu time    3.4366: real time    3.4434
    STRESS:  cpu time    4.3172: real time    4.3211
    FORCOR:  cpu time    0.4898: real time    0.4933
    OFIELD:  cpu time    0.0007: real time    0.0013

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -10.38589

 E6    (eV) :    -6.9200
 E8    (eV) :    -3.4658
 % E8        : 33.37
    FORVDW:  cpu time    1.2382: real time    1.4634

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   651.67857   651.67857   651.67857
  Ewald   12211.11240 12046.56163 10922.82806   247.63544    52.27100    -5.10882
  Hartree 27942.23588 27881.77577 26912.39018    98.71903    44.22466    -7.53409
  E(xc)   -3404.27579 -3404.55378 -3404.83724     0.40059     0.01334     0.01058
  Local  -50389.63425-50165.39882-48066.02124  -345.10095   -96.82058    12.79521
  n-local -1805.21243 -1805.45189 -1804.38197     0.28382    -0.02706     0.01020
  augment   701.96515   701.88192   701.31318     0.12242     0.02621    -0.00373
  Kinetic 14095.44286 14096.38866 14101.65633    -2.06960    -0.01647    -0.18456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.21250    -4.19722    -4.00616    -0.02866    -0.00716     0.00048
  -------------------------------------------------------------------------------------
  Total      -0.90011    -1.31515    10.61971    -0.03792    -0.33604    -0.01473
  in kB      -0.28941    -0.42285     3.41448    -0.01219    -0.10805    -0.00474
  external pressure =        0.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4983.08
      direct lattice vectors                 reciprocal lattice vectors
   -16.925711131  0.000000000 -9.313650000    -0.029230278 -0.019065830 -0.054249060
   -16.930244096 -0.544483102  9.313650000    -0.029178104 -0.022310018  0.053025415
   -11.068775551 15.611159881  0.477495269    -0.001017668  0.063278615  0.001849410

  length of vectors
    19.319000326 19.330641565 19.142991061     0.064504849  0.064504211  0.063313814


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.988E+03 0.412E+02 -.623E+03   0.986E+03 -.411E+02 0.622E+03   0.210E+01 -.390E-01 0.126E+01
   0.988E+03 -.411E+02 0.623E+03   -.986E+03 0.411E+02 -.622E+03   -.209E+01 0.387E-01 -.126E+01
   -.306E+03 -.958E+03 0.596E+03   0.305E+03 0.956E+03 -.595E+03   0.692E+00 0.201E+01 -.120E+01
   0.306E+03 0.958E+03 -.596E+03   -.305E+03 -.956E+03 0.595E+03   -.693E+00 -.201E+01 0.120E+01
   -.307E+03 -.921E+03 -.651E+03   0.307E+03 0.919E+03 0.650E+03   0.691E+00 0.193E+01 0.132E+01
   0.307E+03 0.921E+03 0.651E+03   -.307E+03 -.919E+03 -.650E+03   -.691E+00 -.193E+01 -.131E+01
   -.113E+01 0.363E+02 -.117E+04   0.113E+01 -.362E+02 0.117E+04   0.438E-03 -.727E-01 0.245E+01
   0.113E+01 -.363E+02 0.117E+04   -.113E+01 0.362E+02 -.117E+04   -.284E-03 0.728E-01 -.245E+01
   -.988E+03 0.274E+01 0.624E+03   0.986E+03 -.278E+01 -.623E+03   0.209E+01 0.348E-01 -.126E+01
   0.988E+03 -.275E+01 -.624E+03   -.986E+03 0.278E+01 0.623E+03   -.209E+01 -.348E-01 0.125E+01
   -.675E+03 0.951E+03 0.266E+02   0.674E+03 -.949E+03 -.266E+02   0.137E+01 -.192E+01 -.586E-01
   0.675E+03 -.951E+03 -.266E+02   -.674E+03 0.949E+03 0.266E+02   -.137E+01 0.192E+01 0.585E-01
   -.484E+02 -.324E+02 -.625E+02   0.526E+02 0.352E+02 0.658E+02   -.413E+01 -.284E+01 -.329E+01
   0.484E+02 0.324E+02 0.625E+02   -.526E+02 -.352E+02 -.658E+02   0.413E+01 0.284E+01 0.329E+01
   0.814E+02 -.201E+02 -.564E+00   -.874E+02 0.199E+02 0.558E+00   0.603E+01 0.216E+00 0.694E-02
   -.814E+02 0.201E+02 0.564E+00   0.874E+02 -.199E+02 -.558E+00   -.603E+01 -.216E+00 -.692E-02
   0.790E+01 0.834E+02 0.244E+01   -.101E+02 -.890E+02 -.260E+01   0.220E+01 0.561E+01 0.165E+00
   -.790E+01 -.834E+02 -.244E+01   0.101E+02 0.890E+02 0.260E+01   -.220E+01 -.561E+01 -.165E+00
   -.483E+02 -.362E+02 0.605E+02   0.525E+02 0.392E+02 -.636E+02   -.413E+01 -.302E+01 0.311E+01
   0.483E+02 0.362E+02 -.605E+02   -.525E+02 -.392E+02 0.636E+02   0.413E+01 0.302E+01 -.311E+01
   -.318E+02 -.319E+02 -.778E+02   0.326E+02 0.347E+02 0.831E+02   -.800E+00 -.275E+01 -.525E+01
   0.318E+02 0.319E+02 0.778E+02   -.326E+02 -.347E+02 -.831E+02   0.800E+00 0.275E+01 0.525E+01
   -.430E+02 -.164E+02 -.774E+02   0.460E+02 0.160E+02 0.826E+02   -.301E+01 0.361E+00 -.516E+01
   0.430E+02 0.164E+02 0.774E+02   -.460E+02 -.160E+02 -.826E+02   0.301E+01 -.361E+00 0.516E+01
   0.814E+02 -.332E+02 -.905E+01   -.863E+02 0.360E+02 0.109E+02   0.496E+01 -.278E+01 -.188E+01
   -.814E+02 0.332E+02 0.905E+01   0.863E+02 -.360E+02 -.109E+02   -.496E+01 0.278E+01 0.188E+01
   -.318E+02 -.366E+02 0.758E+02   0.326E+02 0.397E+02 -.809E+02   -.797E+00 -.306E+01 0.508E+01
   0.318E+02 0.366E+02 -.758E+02   -.326E+02 -.397E+02 0.809E+02   0.797E+00 0.306E+01 -.508E+01
   -.461E+01 0.876E+02 0.106E+02   0.565E+01 -.931E+02 -.126E+02   -.103E+01 0.556E+01 0.196E+01
   0.461E+01 -.876E+02 -.106E+02   -.565E+01 0.931E+02 0.126E+02   0.103E+01 -.556E+01 -.196E+01
   0.815E+02 -.337E+02 0.710E+01   -.864E+02 0.366E+02 -.883E+01   0.496E+01 -.289E+01 0.171E+01
   -.815E+02 0.337E+02 -.710E+01   0.865E+02 -.366E+02 0.883E+01   -.496E+01 0.289E+01 -.171E+01
   -.428E+02 -.209E+02 0.762E+02   0.458E+02 0.208E+02 -.814E+02   -.301E+01 0.560E-01 0.517E+01
   0.428E+02 0.209E+02 -.762E+02   -.458E+02 -.208E+02 0.814E+02   0.301E+01 -.561E-01 -.517E+01
   -.458E+01 0.882E+02 -.543E+01   0.562E+01 -.938E+02 0.707E+01   -.103E+01 0.567E+01 -.162E+01
   0.458E+01 -.882E+02 0.543E+01   -.562E+01 0.938E+02 -.707E+01   0.103E+01 -.567E+01 0.162E+01
   0.156E+02 0.236E+03 -.393E+01   -.152E+02 -.242E+03 0.281E+01   -.446E+00 0.577E+01 0.111E+01
   -.156E+02 -.236E+03 0.392E+01   0.152E+02 0.242E+03 -.280E+01   0.447E+00 -.577E+01 -.111E+01
   -.130E+03 -.110E+03 0.166E+03   0.133E+03 0.111E+03 -.171E+03   -.325E+01 -.123E+01 0.488E+01
   0.130E+03 0.110E+03 -.166E+03   -.133E+03 -.111E+03 0.171E+03   0.325E+01 0.123E+01 -.488E+01
   -.142E+03 -.829E+02 -.172E+03   0.144E+03 0.854E+02 0.176E+03   -.209E+01 -.256E+01 -.499E+01
   0.142E+03 0.829E+02 0.172E+03   -.144E+03 -.854E+02 -.176E+03   0.209E+01 0.256E+01 0.499E+01
   0.228E+03 -.638E+02 0.920E+01   -.233E+03 0.661E+02 -.818E+01   0.533E+01 -.231E+01 -.101E+01
   -.228E+03 0.638E+02 -.920E+01   0.233E+03 -.661E+02 0.819E+01   -.533E+01 0.231E+01 0.101E+01
   -.142E+03 -.926E+02 0.167E+03   0.144E+03 0.954E+02 -.171E+03   -.210E+01 -.285E+01 0.483E+01
   0.142E+03 0.926E+02 -.167E+03   -.144E+03 -.954E+02 0.171E+03   0.210E+01 0.285E+01 -.483E+01
   0.211E+03 -.102E+03 -.366E+01   -.217E+03 0.102E+03 0.369E+01   0.589E+01 -.836E+00 -.336E-01
   -.211E+03 0.102E+03 0.366E+01   0.217E+03 -.102E+03 -.369E+01   -.589E+01 0.835E+00 0.337E-01
   0.151E+02 0.236E+03 0.182E+02   -.147E+02 -.241E+03 -.174E+02   -.450E+00 0.582E+01 -.760E+00
   -.151E+02 -.236E+03 -.182E+02   0.147E+02 0.241E+03 0.174E+02   0.450E+00 -.582E+01 0.760E+00
   -.258E+02 0.233E+03 0.751E+01   0.247E+02 -.239E+03 -.769E+01   0.116E+01 0.583E+01 0.181E+00
   0.258E+02 -.233E+03 -.752E+01   -.247E+02 0.239E+03 0.769E+01   -.116E+01 -.583E+01 -.181E+00
   0.228E+03 -.637E+02 -.132E+02   -.233E+03 0.660E+02 0.123E+02   0.532E+01 -.237E+01 0.864E+00
   -.228E+03 0.637E+02 0.132E+02   0.233E+03 -.660E+02 -.123E+02   -.532E+01 0.237E+01 -.864E+00
   -.916E+02 -.596E+02 -.211E+03   0.952E+02 0.621E+02 0.215E+03   -.362E+01 -.246E+01 -.396E+01
   0.916E+02 0.596E+02 0.211E+03   -.952E+02 -.621E+02 -.215E+03   0.362E+01 0.246E+01 0.396E+01
   -.129E+03 -.995E+02 -.172E+03   0.133E+03 0.100E+03 0.177E+03   -.324E+01 -.944E+00 -.495E+01
   0.129E+03 0.995E+02 0.172E+03   -.133E+03 -.100E+03 -.177E+03   0.324E+01 0.944E+00 0.495E+01
   -.922E+02 -.710E+02 0.207E+03   0.958E+02 0.737E+02 -.211E+03   -.363E+01 -.268E+01 0.381E+01
   0.922E+02 0.710E+02 -.207E+03   -.958E+02 -.737E+02 0.211E+03   0.363E+01 0.268E+01 -.381E+01
   0.472E+02 0.544E+02 -.667E+02   -.472E+02 -.553E+02 0.666E+02   0.236E-01 0.899E+00 0.571E-01
   -.472E+02 -.544E+02 0.667E+02   0.472E+02 0.553E+02 -.666E+02   -.237E-01 -.899E+00 -.570E-01
   -.309E+02 -.104E+03 0.611E+01   0.314E+02 0.104E+03 -.681E+01   -.538E+00 -.359E+00 0.716E+00
   0.309E+02 0.104E+03 -.611E+01   -.314E+02 -.104E+03 0.681E+01   0.538E+00 0.360E+00 -.716E+00
   -.108E+03 0.537E+01 -.902E+01   0.109E+03 -.498E+01 0.975E+01   -.497E+00 -.373E+00 -.736E+00
   0.108E+03 -.537E+01 0.902E+01   -.109E+03 0.497E+01 -.975E+01   0.497E+00 0.374E+00 0.736E+00
   0.652E+02 0.250E+02 0.692E+02   -.660E+02 -.247E+02 -.691E+02   0.858E+00 -.275E+00 -.383E-01
   -.652E+02 -.250E+02 -.692E+02   0.660E+02 0.247E+02 0.692E+02   -.858E+00 0.275E+00 0.379E-01
   -.108E+03 0.507E+01 0.948E+01   0.109E+03 -.464E+01 -.102E+02   -.496E+00 -.414E+00 0.715E+00
   0.108E+03 -.508E+01 -.948E+01   -.109E+03 0.464E+01 0.102E+02   0.496E+00 0.414E+00 -.715E+00
   0.162E+02 -.101E+03 -.343E+01   -.171E+02 0.101E+03 0.344E+01   0.906E+00 -.305E+00 -.119E-01
   -.162E+02 0.101E+03 0.342E+01   0.171E+02 -.101E+03 -.343E+01   -.906E+00 0.305E+00 0.118E-01
   0.469E+02 0.502E+02 0.700E+02   -.469E+02 -.511E+02 -.700E+02   0.221E-01 0.899E+00 0.152E-02
   -.469E+02 -.502E+02 -.700E+02   0.469E+02 0.511E+02 0.700E+02   -.221E-01 -.899E+00 -.139E-02
   -.899E+02 0.485E+02 0.187E+01   0.899E+02 -.495E+02 -.190E+01   0.109E-01 0.952E+00 0.314E-01
   0.899E+02 -.485E+02 -.188E+01   -.899E+02 0.494E+02 0.191E+01   -.107E-01 -.953E+00 -.315E-01
   0.649E+02 0.287E+02 -.678E+02   -.657E+02 -.285E+02 0.677E+02   0.857E+00 -.279E+00 0.164E-01
   -.649E+02 -.287E+02 0.678E+02   0.657E+02 0.285E+02 -.677E+02   -.857E+00 0.279E+00 -.167E-01
   0.368E+02 0.282E+02 -.925E+02   -.364E+02 -.279E+02 0.932E+02   -.468E+00 -.313E+00 -.726E+00
   -.368E+02 -.282E+02 0.925E+02   0.364E+02 0.279E+02 -.932E+02   0.469E+00 0.313E+00 0.726E+00
   -.305E+02 -.103E+03 -.124E+02   0.311E+02 0.104E+03 0.132E+02   -.537E+00 -.317E+00 -.738E+00
   0.306E+02 0.103E+03 0.124E+02   -.311E+02 -.104E+03 -.131E+02   0.537E+00 0.317E+00 0.738E+00
   0.365E+02 0.233E+02 0.941E+02   -.360E+02 -.230E+02 -.948E+02   -.471E+00 -.353E+00 0.705E+00
   -.365E+02 -.233E+02 -.941E+02   0.360E+02 0.230E+02 0.948E+02   0.471E+00 0.353E+00 -.705E+00
   -.485E+02 -.300E+02 -.147E+03   0.502E+02 0.312E+02 0.148E+03   -.175E+01 -.120E+01 -.142E+01
   0.485E+02 0.300E+02 0.147E+03   -.502E+02 -.312E+02 -.148E+03   0.175E+01 0.120E+01 0.142E+01
   0.120E+03 -.973E+02 -.289E+01   -.123E+03 0.971E+02 0.288E+01   0.271E+01 0.130E+00 0.159E-02
   -.120E+03 0.973E+02 0.288E+01   0.123E+03 -.971E+02 -.288E+01   -.271E+01 -.130E+00 -.174E-02
   -.521E+02 0.145E+03 0.430E+01   0.511E+02 -.148E+03 -.438E+01   0.102E+01 0.251E+01 0.775E-01
   0.521E+02 -.145E+03 -.430E+01   -.511E+02 0.148E+03 0.438E+01   -.102E+01 -.251E+01 -.775E-01
   -.483E+02 -.387E+02 0.145E+03   0.501E+02 0.400E+02 -.146E+03   -.175E+01 -.128E+01 0.134E+01
   0.483E+02 0.388E+02 -.145E+03   -.501E+02 -.400E+02 0.146E+03   0.175E+01 0.128E+01 -.134E+01
   -.113E+03 -.386E+02 -.130E+03   0.113E+03 0.399E+02 0.132E+03   -.254E+00 -.122E+01 -.222E+01
   0.113E+03 0.386E+02 0.130E+03   -.113E+03 -.398E+02 -.132E+03   0.254E+00 0.122E+01 0.222E+01
   -.776E+02 -.884E+02 -.132E+03   0.789E+02 0.881E+02 0.134E+03   -.130E+01 0.253E+00 -.218E+01
   0.776E+02 0.884E+02 0.132E+03   -.789E+02 -.881E+02 -.134E+03   0.130E+01 -.253E+00 0.218E+01
   0.163E+03 -.348E+02 0.330E+02   -.165E+03 0.360E+02 -.321E+02   0.202E+01 -.119E+01 -.889E+00
   -.163E+03 0.348E+02 -.330E+02   0.165E+03 -.360E+02 0.321E+02   -.202E+01 0.119E+01 0.890E+00
   -.113E+03 -.466E+02 0.128E+03   0.113E+03 0.480E+02 -.130E+03   -.251E+00 -.135E+01 0.215E+01
   0.113E+03 0.466E+02 -.128E+03   -.113E+03 -.480E+02 0.130E+03   0.251E+00 0.135E+01 -.215E+01
   0.220E+02 0.165E+03 -.292E+02   -.215E+02 -.168E+03 0.282E+02   -.481E+00 0.229E+01 0.922E+00
   -.220E+02 -.165E+03 0.292E+02   0.215E+02 0.168E+03 -.282E+02   0.481E+00 -.229E+01 -.922E+00
   0.163E+03 -.331E+02 -.348E+02   -.165E+03 0.343E+02 0.340E+02   0.203E+01 -.124E+01 0.818E+00
   -.163E+03 0.331E+02 0.348E+02   0.165E+03 -.343E+02 -.340E+02   -.203E+01 0.124E+01 -.819E+00
   -.772E+02 -.959E+02 0.126E+03   0.785E+02 0.958E+02 -.128E+03   -.130E+01 0.121E+00 0.219E+01
   0.772E+02 0.959E+02 -.126E+03   -.785E+02 -.958E+02 0.128E+03   0.130E+01 -.121E+00 -.219E+01
   0.219E+02 0.164E+03 0.388E+02   -.214E+02 -.166E+03 -.380E+02   -.480E+00 0.234E+01 -.786E+00
   -.219E+02 -.164E+03 -.388E+02   0.214E+02 0.166E+03 0.380E+02   0.481E+00 -.234E+01 0.786E+00
   -.374E+03 0.286E+03 -.246E+03   0.407E+03 -.280E+03 0.270E+03   -.338E+02 -.574E+01 -.236E+02
   0.374E+03 -.286E+03 0.246E+03   -.407E+03 0.280E+03 -.270E+03   0.338E+02 0.574E+01 0.236E+02
   -.241E+03 0.140E+03 -.437E+03   0.279E+03 -.140E+03 0.454E+03   -.379E+02 0.441E+00 -.164E+02
   0.241E+03 -.140E+03 0.437E+03   -.279E+03 0.140E+03 -.454E+03   0.379E+02 -.442E+00 0.164E+02
   0.399E+02 -.282E+03 0.433E+03   -.273E+02 0.319E+03 -.448E+03   -.126E+02 -.363E+02 0.153E+02
   -.399E+02 0.282E+03 -.433E+03   0.273E+02 -.319E+03 0.448E+03   0.126E+02 0.363E+02 -.153E+02
   0.139E+03 -.452E+03 0.242E+03   -.122E+03 0.482E+03 -.264E+03   -.172E+02 -.304E+02 0.225E+02
   -.139E+03 0.452E+03 -.242E+03   0.122E+03 -.483E+03 0.264E+03   0.172E+02 0.304E+02 -.225E+02
   -.280E+03 -.474E+03 -.623E+02   0.288E+03 0.503E+03 0.915E+02   -.839E+01 -.289E+02 -.292E+02
   0.280E+03 0.474E+03 0.623E+02   -.288E+03 -.503E+03 -.915E+02   0.839E+01 0.289E+02 0.292E+02
   0.244E+03 -.105E+03 -.469E+03   -.237E+03 0.103E+03 0.510E+03   -.728E+01 0.184E+01 -.410E+02
   -.244E+03 0.105E+03 0.469E+03   0.237E+03 -.103E+03 -.510E+03   0.727E+01 -.184E+01 0.410E+02
   0.404E+03 0.268E+03 -.230E+03   -.439E+03 -.261E+03 0.251E+03   0.352E+02 -.758E+01 -.211E+02
   -.404E+03 -.268E+03 0.230E+03   0.439E+03 0.261E+03 -.251E+03   -.352E+02 0.758E+01 0.211E+02
   0.313E+02 -.256E+03 -.474E+03   -.331E+02 0.247E+03 0.514E+03   0.182E+01 0.830E+01 -.408E+02
   -.313E+02 0.256E+03 0.474E+03   0.331E+02 -.247E+03 -.514E+03   -.182E+01 -.830E+01 0.408E+02
   -.380E+03 -.287E+03 -.246E+03   0.384E+03 0.322E+03 0.268E+03   -.392E+01 -.353E+02 -.219E+02
   0.380E+03 0.287E+03 0.246E+03   -.384E+03 -.322E+03 -.268E+03   0.392E+01 0.353E+02 0.219E+02
   -.169E+03 0.437E+03 0.260E+03   0.198E+03 -.467E+03 -.256E+03   -.287E+02 0.299E+02 -.361E+01
   0.169E+03 -.437E+03 -.260E+03   -.198E+03 0.467E+03 0.256E+03   0.287E+02 -.299E+02 0.361E+01
   0.541E+03 0.108E+03 -.450E+02   -.572E+03 -.107E+03 0.734E+02   0.309E+02 -.109E+01 -.284E+02
   -.541E+03 -.108E+03 0.450E+02   0.572E+03 0.107E+03 -.734E+02   -.309E+02 0.109E+01 0.284E+02
   -.364E+03 0.299E+03 0.256E+03   0.382E+03 -.336E+03 -.252E+03   -.186E+02 0.371E+02 -.340E+01
   0.364E+03 -.299E+03 -.256E+03   -.382E+03 0.336E+03 0.252E+03   0.186E+02 -.371E+02 0.340E+01
   -.542E+03 -.105E+03 -.517E+02   0.573E+03 0.102E+03 0.801E+02   -.308E+02 0.282E+01 -.283E+02
   0.542E+03 0.105E+03 0.517E+02   -.573E+03 -.102E+03 -.801E+02   0.308E+02 -.282E+01 0.283E+02
   -.404E+03 -.254E+03 -.245E+03   0.439E+03 0.245E+03 0.266E+03   -.352E+02 0.887E+01 -.206E+02
   0.404E+03 0.254E+03 0.245E+03   -.439E+03 -.245E+03 -.266E+03   0.352E+02 -.887E+01 0.206E+02
   0.280E+03 0.478E+03 -.346E+02   -.288E+03 -.508E+03 0.621E+02   0.834E+01 0.306E+02 -.275E+02
   -.280E+03 -.478E+03 0.346E+02   0.288E+03 0.508E+03 -.621E+02   -.834E+01 -.306E+02 0.275E+02
   0.380E+03 0.302E+03 -.229E+03   -.384E+03 -.339E+03 0.249E+03   0.386E+01 0.365E+02 -.198E+02
   -.380E+03 -.302E+03 0.229E+03   0.384E+03 0.339E+03 -.249E+03   -.386E+01 -.365E+02 0.198E+02
   -.321E+02 0.284E+03 -.456E+03   0.340E+02 -.279E+03 0.497E+03   -.189E+01 -.575E+01 -.412E+02
   0.321E+02 -.284E+03 0.456E+03   -.340E+02 0.279E+03 -.497E+03   0.189E+01 0.575E+01 0.412E+02
   0.138E+03 -.437E+03 -.268E+03   -.121E+03 0.466E+03 0.292E+03   -.173E+02 -.290E+02 -.242E+02
   -.138E+03 0.437E+03 0.268E+03   0.121E+03 -.466E+03 -.292E+03   0.173E+02 0.290E+02 0.242E+02
   0.168E+03 -.451E+03 0.235E+03   -.197E+03 0.480E+03 -.230E+03   0.287E+02 -.296E+02 -.523E+01
   -.168E+03 0.451E+03 -.235E+03   0.197E+03 -.480E+03 0.230E+03   -.287E+02 0.296E+02 0.523E+01
   0.385E+02 -.256E+03 -.449E+03   -.258E+02 0.292E+03 0.466E+03   -.127E+02 -.353E+02 -.174E+02
   -.385E+02 0.256E+03 0.449E+03   0.258E+02 -.292E+03 -.466E+03   0.127E+02 0.353E+02 0.174E+02
   -.245E+03 0.134E+03 -.461E+03   0.238E+03 -.134E+03 0.502E+03   0.718E+01 0.689E+00 -.410E+02
   0.245E+03 -.134E+03 0.461E+03   -.238E+03 0.134E+03 -.502E+03   -.718E+01 -.689E+00 0.410E+02
   -.242E+03 0.112E+03 0.445E+03   0.280E+03 -.112E+03 -.461E+03   -.380E+02 -.626E+00 0.163E+02
   0.242E+03 -.112E+03 -.445E+03   -.280E+03 0.112E+03 0.461E+03   0.380E+02 0.626E+00 -.163E+02
   0.363E+03 -.313E+03 0.239E+03   -.381E+03 0.349E+03 -.234E+03   0.186E+02 -.368E+02 -.544E+01
   -.363E+03 0.313E+03 -.239E+03   0.381E+03 -.349E+03 0.234E+03   -.186E+02 0.368E+02 0.544E+01
   -.374E+03 0.270E+03 0.263E+03   0.408E+03 -.263E+03 -.286E+03   -.338E+02 -.720E+01 0.231E+02
   0.374E+03 -.270E+03 -.263E+03   -.408E+03 0.263E+03 0.286E+03   0.338E+02 0.720E+01 -.231E+02
 -----------------------------------------------------------------------------------------------
   -.309E-03 -.140E-02 -.211E-02   0.222E-11 -.284E-11 -.256E-11   0.331E-03 0.136E-02 0.214E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -30.04026      7.49211     -3.84606         0.012974     -0.001654      0.010404
    -14.88442      7.57452      4.32363        -0.013323      0.001675     -0.010613
    -25.12305      0.31502      4.10892         0.005134      0.016837     -0.013815
    -19.80168     14.75172     -3.63147        -0.005191     -0.017096      0.014040
    -25.11898      0.55304     -4.05957         0.003345      0.014608      0.012047
    -19.80574     14.51360      4.53701        -0.003483     -0.015105     -0.012137
    -22.45893      7.77279     -8.02062        -0.000538      0.000037      0.007017
    -22.46582      7.29389      8.49805         0.000590     -0.000049     -0.007141
    -30.04223      7.25546      4.32273         0.013120     -0.001188     -0.010074
    -14.88246      7.81124     -3.84523        -0.013353      0.001151      0.010007
    -27.38766     14.48072      0.45381         0.014117     -0.018920      0.000149
    -17.53714      0.58604      0.02368        -0.013872      0.018568     -0.000168
    -11.70927      3.28733      5.01474         0.006706      0.003394     -0.025960
    -33.21543     11.77930     -4.53724        -0.006936     -0.003684      0.025752
    -13.55226      8.32681      0.25904         0.009068     -0.014198      0.000430
    -31.37247      6.73987      0.21850        -0.009453      0.014209     -0.000359
     -7.69617      0.06837      0.00524        -0.009697      0.015638     -0.000982
    -37.22852     14.99830      0.47222         0.009600     -0.015659      0.000915
    -11.70566      3.57129     -4.79667         0.006358      0.002945      0.026007
    -33.21907     11.49542      5.27421        -0.006495     -0.003099     -0.025913
    -23.38798      3.52254     -7.04837        -0.016839      0.002157     -0.000926
    -21.53672     11.54410      7.52585         0.016845     -0.002123      0.000885
    -26.74913      8.26377     -6.89775        -0.000537     -0.015493     -0.001345
    -18.17560      6.80289      7.37528         0.000598      0.015491      0.001156
    -15.49007      3.47056     -2.73180         0.012432      0.002603      0.018157
    -29.43465     11.59614      3.20934        -0.012452     -0.002485     -0.018296
    -23.39284      3.10536      7.26587        -0.015315      0.003183      0.001473
    -21.53191     11.96135     -6.78839         0.015329     -0.003248     -0.001537
    -12.99961     -0.20876      2.84430         0.008223      0.012285     -0.017162
    -31.92515     15.27541     -2.36683        -0.008174     -0.012465      0.016988
    -15.49476      3.30906      2.94910         0.012747      0.003268     -0.017258
    -29.42998     11.75760     -2.47157        -0.012398     -0.003416      0.017456
    -26.75338      7.84610      7.41655        -0.002284     -0.016192     -0.000571
    -18.17140      7.22058     -6.93903         0.002355      0.016176      0.000397
    -12.99593     -0.04791     -2.83815         0.007726      0.010781      0.017639
    -31.92881     15.11462      3.31566        -0.007773     -0.010882     -0.017558
    -13.79120      4.87112      4.37815         0.002699      0.002745     -0.017066
    -31.13353     10.19551     -3.90060        -0.002147     -0.002953      0.016933
    -12.53710      8.10828      2.70054        -0.007796     -0.006245     -0.002246
    -32.38762      6.95838     -2.22299         0.008096      0.006217      0.002371
     -7.49870      1.14654     -2.41098        -0.005069      0.000879      0.006294
    -37.42603     13.92018      2.88844         0.005066     -0.001373     -0.006394
    -10.91915      1.06911     -4.18748         0.000388      0.005265      0.015629
    -34.00558     13.99761      4.66499        -0.000198     -0.005496     -0.015538
     -7.50091      1.00305      2.48094        -0.005501      0.004181     -0.002554
    -37.42379     14.06358     -2.00349         0.005298     -0.004229      0.002331
     -8.20672      8.24234      0.25568        -0.002142     -0.007597     -0.001485
    -36.71803      6.82433      0.22176         0.002364      0.007533      0.001408
    -13.78709      5.11630     -4.06332         0.000546      0.001618      0.015779
    -31.13761      9.95040      4.54085        -0.000960     -0.001341     -0.015775
     -6.00754      5.13989      0.15586        -0.008539     -0.002986      0.003267
    -38.91719      9.92679      0.32158         0.008392      0.003212     -0.002968
    -10.92133      0.82538      4.25503         0.001751      0.006168     -0.012043
    -34.00341     14.24122     -3.77761        -0.001264     -0.006155      0.012525
    -15.32196      0.81554      1.90851         0.001265      0.003181     -0.010598
    -29.60282     14.25116     -1.43101        -0.001102     -0.003370      0.010661
    -12.53670      8.24978     -2.19126        -0.005532     -0.006781      0.000473
    -32.38803      6.81691      2.66877         0.005474      0.006785     -0.000077
    -15.31866      0.92091     -1.84165        -0.000489      0.007838      0.010539
    -29.60610     14.14584      2.31916         0.000135     -0.008081     -0.010283
    -13.63247      3.44155      4.04121         0.019912      0.003030     -0.015919
    -31.29225     11.62509     -3.56369        -0.019560     -0.003455      0.016170
    -11.76845      8.31595      1.46911         0.019740     -0.013631      0.002213
    -33.15628      6.75071     -0.99157        -0.019545      0.013760     -0.002513
     -7.08294      1.77882     -1.15469        -0.007095      0.024606     -0.002573
    -37.84178     13.28787      1.63216         0.006967     -0.024516      0.002228
    -12.22410      1.68653     -3.87465         0.011250      0.017452      0.015337
    -32.70063     13.38017      4.35219        -0.011225     -0.016962     -0.015751
     -7.08383      1.70753      1.26385        -0.007247      0.023949      0.006238
    -37.84088     13.35913     -0.78639         0.007309     -0.023928     -0.006074
     -9.67223      8.36734      0.26042         0.003606     -0.015915     -0.002010
    -35.25251      6.69932      0.21708        -0.004013      0.015997      0.002111
    -13.62834      3.66843     -3.81440         0.019786      0.005955      0.017592
    -31.29639     11.39827      4.29191        -0.019860     -0.005666     -0.017501
     -6.37465      3.71576      0.11273        -0.015650      0.007262      0.001548
    -38.55008     11.35093      0.36474         0.015631     -0.007903     -0.001452
    -12.22690      1.46063      3.98171         0.014747      0.015954     -0.016509
    -32.69783     13.60599     -3.50424        -0.014892     -0.015705      0.016315
    -14.36998      1.46465      2.83510         0.009992      0.008071     -0.017840
    -30.55478     13.60201     -2.35760        -0.009437     -0.008147      0.017978
    -11.76853      8.38621     -0.94941         0.017966     -0.014255     -0.006304
    -33.15623      6.68046      1.42694        -0.017922      0.014390      0.006284
    -14.36599      1.62254     -2.72850         0.008997      0.005641      0.018479
    -30.55875     13.44418      3.20602        -0.008865     -0.005695     -0.018680
    -12.46022      2.77189      4.41895         0.008586      0.008443     -0.026036
    -32.46449     12.29473     -3.94145        -0.008762     -0.008067      0.026029
    -12.46580      8.36460      0.26025        -0.000347     -0.021902     -0.002881
    -32.45894      6.70208      0.21729         0.000473      0.021734      0.002958
     -7.30131      1.08088      0.03498        -0.019530      0.009145      0.004216
    -37.62341     13.98580      0.44248         0.019649     -0.009365     -0.004361
    -12.45685      3.02187     -4.23240         0.007187      0.008709      0.027269
    -32.46789     12.04483      4.70993        -0.006506     -0.008791     -0.027533
     -6.60834      3.02320      1.30934        -0.015393      0.005420     -0.009049
    -38.31637     12.04346     -0.83187         0.015437     -0.005056      0.008915
    -10.36894      8.32845      1.47642        -0.001620     -0.016430     -0.009983
    -34.55578      6.73821     -0.99890         0.001358      0.016377      0.009974
    -14.58802      2.96499     -3.07195         0.007369      0.012260      0.025251
    -30.33671     12.10172      3.54945        -0.007723     -0.012293     -0.024802
     -6.60816      3.09518     -1.12276        -0.015453      0.005948      0.012655
    -38.31657     11.97151      1.60023         0.015418     -0.005824     -0.012481
    -13.18703      0.80321      3.19900         0.009703      0.004945     -0.024586
    -31.73771     14.26344     -2.72154        -0.010273     -0.004756      0.024721
    -14.59252      2.78412      3.25804         0.013172      0.010475     -0.022705
    -30.33221     12.28253     -2.78051        -0.013737     -0.010164      0.022436
    -10.36910      8.39978     -0.95572        -0.001130     -0.016666      0.008733
    -34.55567      6.66689      1.43324         0.001476      0.016650     -0.008673
    -13.18358      0.98340     -3.13176         0.010251      0.009440      0.023976
    -31.74116     14.08331      3.60928        -0.010360     -0.009664     -0.023736
    -29.82336      5.45308     -4.20658         0.010369      0.001546     -0.007151
    -15.10135      9.61354      4.68411        -0.010335     -0.001445      0.007417
    -31.10076      7.03938     -2.13763         0.001733      0.000759      0.003239
    -13.82396      8.02728      2.61521        -0.001650     -0.000810     -0.003574
    -36.92158     15.10875      2.84053         0.003742      0.008027     -0.005995
     -8.00315     -0.04204     -2.36308        -0.003662     -0.007597      0.006005
    -26.98437      1.18875      4.43413         0.007965      0.009988      0.004851
    -17.94037     13.87798     -3.95663        -0.008135     -0.010169     -0.004792
    -24.34999      1.58577     -5.68505        -0.006277      0.006400      0.006871
    -20.57473     13.48085      6.16250         0.006453     -0.006156     -0.006714
    -24.50166      8.12370     -7.93768         0.000270     -0.008315      0.001904
    -20.42307      6.94296      8.41510        -0.000239      0.008364     -0.001445
    -14.78564      5.74933     -3.54424         0.006603      0.007473      0.013869
    -30.13905      9.31739      4.02178        -0.006501     -0.007748     -0.013961
    -22.11520      9.81479     -7.88778         0.007984     -0.005358      0.004792
    -22.80955      5.25188      8.36521        -0.007897      0.005452     -0.004608
    -23.21524     -0.22844     -3.72103        -0.009311     -0.000916      0.015440
    -21.70950     15.29503      4.19847         0.009316      0.001018     -0.015572
    -28.55829     13.60449     -1.03205         0.002642     -0.008275      0.003417
    -16.36648      1.46222      1.50956        -0.002803      0.008526     -0.003448
    -16.06506      7.46004     -5.51170        -0.003757      0.008331      0.004484
    -28.85965      7.60664      5.98923         0.003878     -0.008331     -0.004876
    -26.13361     15.32478     -0.98181         0.009409     -0.008079      0.003594
    -18.79117     -0.25804      1.45932        -0.009516      0.008343     -0.003641
    -28.85624      7.94159     -5.48762         0.004688     -0.008077      0.005268
    -16.06846      7.12506      5.96516        -0.004753      0.008033     -0.005196
    -30.13564      9.53156     -3.42052        -0.003989     -0.007643      0.013541
    -14.78908      5.53507      3.89807         0.003746      0.007960     -0.013508
    -20.57091     13.81532     -5.31392         0.005500     -0.008594      0.010030
    -24.35381      1.25140      5.79138        -0.005582      0.008623     -0.009871
    -21.70564     15.50948     -3.24482         0.008188     -0.002991      0.016070
    -23.21908     -0.44277      3.72232        -0.008208      0.003320     -0.016322
    -22.80291      5.72692     -8.01513        -0.007305      0.002176      0.003208
    -22.12183      9.33977      8.49257         0.007373     -0.002249     -0.003360
    -26.98019      1.44679     -4.33001         0.005669      0.007735     -0.007419
    -17.94453     13.61980      4.80742        -0.005870     -0.007418      0.007475
    -16.36403      1.54389     -1.40849        -0.002819      0.008198      0.004914
    -28.56074     13.52287      1.88599         0.003178     -0.008435     -0.005059
    -36.91684     15.24624     -1.88609         0.003038      0.007812      0.005338
     -8.00787     -0.17961      2.36353        -0.002928     -0.007624     -0.005350
    -20.41630      7.41815     -7.96506         0.000142      0.006843      0.002695
    -24.50846      7.64853      8.44249        -0.000178     -0.006838     -0.002621
    -31.10132      6.90545      2.58910         0.002117      0.000027     -0.003536
    -13.82341      8.16126     -2.11162        -0.002192     -0.000021      0.003922
    -18.78824     -0.17605     -1.45906        -0.009898      0.007162      0.004922
    -26.13655     15.24275      1.93655         0.009846     -0.007122     -0.005002
    -29.82369      5.19775      4.55896         0.010811      0.002598      0.007226
    -15.10102      9.86894     -4.08144        -0.010586     -0.002421     -0.007427
 -----------------------------------------------------------------------------------
    total drift:                                0.000022     -0.000046      0.000023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1224.97503717 eV

  energy  without entropy=    -1224.97503717  energy(sigma->0) =    -1224.97503717
 


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


    POTLOK:  cpu time    0.4084: real time    0.4129


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


 stress matrix after NEB project (eV)
     -0.90011     -0.03792     -0.01473
     -0.03792     -1.31515     -0.33604
     -0.01473     -0.33604     10.61971
  FORCES: max atom, RMS     0.029626    0.018440
  FORCE total and by dimension    0.230310    0.027533
  Stress total and by dimension   10.749288   10.619709
 writing wavefunctions
     LOOP+:  cpu time   49.8801: real time   50.4937
    4ORBIT:  cpu time    0.0003: real time    0.0013
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.329   6.155   4.211  12.695
  2        2.329   6.155   4.211  12.695
  3        2.329   6.155   4.212  12.696
  4        2.329   6.155   4.212  12.696
  5        2.329   6.155   4.211  12.695
  6        2.329   6.155   4.211  12.695
  7        2.329   6.155   4.211  12.696
  8        2.329   6.155   4.211  12.696
  9        2.329   6.155   4.211  12.695
 10        2.329   6.155   4.211  12.695
 11        2.325   6.151   4.208  12.683
 12        2.325   6.151   4.208  12.683
 13        0.637   0.048   0.000   0.686
 14        0.637   0.048   0.000   0.686
 15        0.638   0.049   0.000   0.687
 16        0.638   0.049   0.000   0.687
 17        0.638   0.049   0.000   0.687
 18        0.638   0.049   0.000   0.687
 19        0.637   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.686
 21        0.637   0.048   0.000   0.686
 22        0.637   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.686
 24        0.637   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.686
 26        0.637   0.048   0.000   0.686
 27        0.637   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.686
 29        0.637   0.048   0.000   0.686
 30        0.637   0.048   0.000   0.686
 31        0.637   0.048   0.000   0.686
 32        0.637   0.048   0.000   0.686
 33        0.637   0.048   0.000   0.686
 34        0.637   0.048   0.000   0.686
 35        0.637   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.686
 37        0.861   1.696   0.000   2.557
 38        0.861   1.696   0.000   2.557
 39        0.863   1.704   0.000   2.567
 40        0.863   1.704   0.000   2.567
 41        0.863   1.704   0.000   2.567
 42        0.863   1.704   0.000   2.567
 43        0.861   1.696   0.000   2.557
 44        0.861   1.696   0.000   2.557
 45        0.863   1.704   0.000   2.566
 46        0.863   1.704   0.000   2.566
 47        0.862   1.700   0.000   2.562
 48        0.862   1.700   0.000   2.562
 49        0.861   1.696   0.000   2.556
 50        0.861   1.696   0.000   2.556
 51        0.862   1.700   0.000   2.562
 52        0.862   1.700   0.000   2.562
 53        0.861   1.696   0.000   2.557
 54        0.861   1.696   0.000   2.557
 55        0.860   1.695   0.000   2.555
 56        0.860   1.695   0.000   2.555
 57        0.863   1.704   0.000   2.567
 58        0.863   1.704   0.000   2.567
 59        0.860   1.695   0.000   2.555
 60        0.860   1.695   0.000   2.555
 61        0.864   1.784   0.000   2.648
 62        0.864   1.784   0.000   2.648
 63        0.867   1.797   0.000   2.665
 64        0.867   1.797   0.000   2.665
 65        0.867   1.797   0.000   2.664
 66        0.867   1.797   0.000   2.664
 67        0.864   1.785   0.000   2.649
 68        0.864   1.785   0.000   2.649
 69        0.867   1.797   0.000   2.664
 70        0.867   1.797   0.000   2.664
 71        0.865   1.789   0.000   2.654
 72        0.865   1.789   0.000   2.654
 73        0.864   1.784   0.000   2.648
 74        0.864   1.784   0.000   2.648
 75        0.865   1.788   0.000   2.653
 76        0.865   1.788   0.000   2.653
 77        0.864   1.785   0.000   2.649
 78        0.864   1.785   0.000   2.649
 79        0.863   1.782   0.000   2.645
 80        0.863   1.782   0.000   2.645
 81        0.867   1.797   0.000   2.665
 82        0.867   1.797   0.000   2.665
 83        0.863   1.782   0.000   2.645
 84        0.863   1.782   0.000   2.645
 85        0.873   1.761   0.000   2.635
 86        0.873   1.761   0.000   2.635
 87        0.877   1.771   0.000   2.647
 88        0.877   1.771   0.000   2.647
 89        0.877   1.771   0.000   2.647
 90        0.877   1.771   0.000   2.647
 91        0.873   1.761   0.000   2.635
 92        0.873   1.761   0.000   2.635
 93        0.872   1.763   0.000   2.635
 94        0.872   1.763   0.000   2.635
 95        0.873   1.763   0.000   2.636
 96        0.873   1.763   0.000   2.636
 97        0.872   1.759   0.000   2.632
 98        0.872   1.759   0.000   2.632
 99        0.872   1.763   0.000   2.635
100        0.872   1.763   0.000   2.635
101        0.872   1.760   0.000   2.632
102        0.872   1.760   0.000   2.632
103        0.872   1.759   0.000   2.632
104        0.872   1.759   0.000   2.632
105        0.873   1.763   0.000   2.636
106        0.873   1.763   0.000   2.636
107        0.872   1.760   0.000   2.632
108        0.872   1.760   0.000   2.632
109        1.571   3.560   0.000   5.130
110        1.571   3.560   0.000   5.130
111        1.571   3.565   0.000   5.136
112        1.571   3.565   0.000   5.136
113        1.571   3.565   0.000   5.136
114        1.571   3.565   0.000   5.136
115        1.571   3.560   0.000   5.130
116        1.571   3.560   0.000   5.130
117        1.571   3.561   0.000   5.133
118        1.571   3.561   0.000   5.133
119        1.571   3.561   0.000   5.132
120        1.571   3.561   0.000   5.132
121        1.571   3.558   0.000   5.129
122        1.571   3.558   0.000   5.129
123        1.571   3.561   0.000   5.132
124        1.571   3.561   0.000   5.132
125        1.571   3.558   0.000   5.129
126        1.571   3.558   0.000   5.129
127        1.571   3.558   0.000   5.129
128        1.571   3.558   0.000   5.129
129        1.571   3.561   0.000   5.133
130        1.571   3.561   0.000   5.133
131        1.571   3.558   0.000   5.129
132        1.571   3.558   0.000   5.129
133        1.571   3.561   0.000   5.133
134        1.571   3.561   0.000   5.133
135        1.571   3.558   0.000   5.129
136        1.571   3.558   0.000   5.129
137        1.571   3.561   0.000   5.133
138        1.571   3.561   0.000   5.133
139        1.571   3.559   0.000   5.129
140        1.571   3.559   0.000   5.129
141        1.571   3.561   0.000   5.132
142        1.571   3.561   0.000   5.132
143        1.571   3.559   0.000   5.130
144        1.571   3.559   0.000   5.130
145        1.571   3.558   0.000   5.129
146        1.571   3.558   0.000   5.129
147        1.571   3.565   0.000   5.136
148        1.571   3.565   0.000   5.136
149        1.571   3.561   0.000   5.132
150        1.571   3.561   0.000   5.132
151        1.571   3.565   0.000   5.136
152        1.571   3.565   0.000   5.136
153        1.571   3.558   0.000   5.129
154        1.571   3.558   0.000   5.129
155        1.571   3.559   0.000   5.130
156        1.571   3.559   0.000   5.130
------------------------------------------------
tot      181.040 371.941  50.530 603.511
 

 total amount of memory used by VASP on root node   111424. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      20613. kBytes
   fftplans  :      14893. kBytes
   grid      :      30488. kBytes
   one-center:        124. kBytes
   wavefun   :      15306. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      145.583
                            User time (sec):      141.167
                          System time (sec):        4.416
                         Elapsed time (sec):      149.007
  
                   Maximum memory used (kb):      392412.
                   Average memory used (kb):           0.
  
                          Minor page faults:        79185
                          Major page faults:            6
                 Voluntary context switches:        35298
