 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.05.28  05:48:38
 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 Zn 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE 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 Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (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: Zn  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: Zn  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.932  0.500  0.500- 135 2.02 111 2.02 109 2.02 133 2.02   2 2.56
   2  0.068  0.500  0.500- 136 2.02 112 2.02 110 2.02 134 2.02   1 2.56
   3  0.500  0.932  0.068- 140 2.02 113 2.02 138 2.02 115 2.02   4 2.56
   4  0.500  0.068  0.932- 137 2.02 116 2.02 139 2.02 114 2.02   3 2.56
   5  0.932  0.500  0.068- 147 2.02 143 2.02 125 2.02 117 2.02   6 2.56
   6  0.068  0.500  0.932- 148 2.02 126 2.02 144 2.02 118 2.02   5 2.56
   7  0.932  0.068  0.500- 119 2.02 141 2.02 123 2.02 149 2.02   8 2.56
   8  0.068  0.932  0.500- 124 2.02 150 2.02 142 2.02 120 2.02   7 2.56
   9  0.500  0.932  0.500- 122 2.02 151 2.02 155 2.02 130 2.02  10 2.56
  10  0.500  0.068  0.500- 152 2.02 121 2.02 156 2.02 129 2.02   9 2.56
  11  0.500  0.500  0.932- 127 2.02 146 2.02 131 2.02 154 2.02  12 2.56
  12  0.500  0.500  0.068- 128 2.02 145 2.02 153 2.02 132 2.02  11 2.56
  13  0.005  0.531  0.232-  85 1.09
  14  0.995  0.469  0.768-  86 1.09
  15  0.232  0.232  0.531-  87 1.09
  16  0.768  0.768  0.469-  88 1.09
  17  0.232  0.232  0.005-  89 1.09
  18  0.768  0.768  0.995-  90 1.09
  19  0.531  0.005  0.232-  91 1.09
  20  0.469  0.995  0.768-  92 1.09
  21  0.005  0.232  0.232-  93 1.09
  22  0.995  0.768  0.768-  94 1.09
  23  0.005  0.232  0.531-  95 1.09
  24  0.995  0.768  0.469-  96 1.09
  25  0.531  0.232  0.232-  97 1.09
  26  0.469  0.768  0.768-  98 1.09
  27  0.232  0.005  0.232-  99 1.09
  28  0.768  0.995  0.768- 100 1.09
  29  0.232  0.531  0.005- 101 1.09
  30  0.768  0.469  0.995- 102 1.09
  31  0.232  0.531  0.232- 103 1.09
  32  0.768  0.469  0.768- 104 1.09
  33  0.232  0.005  0.531- 105 1.09
  34  0.768  0.995  0.469- 106 1.09
  35  0.531  0.232  0.005- 107 1.09
  36  0.469  0.768  0.995- 108 1.09
  37  0.070  0.525  0.335- 109 1.28 136 1.28  61 1.50
  38  0.930  0.475  0.665- 110 1.28 135 1.28  62 1.50
  39  0.070  0.335  0.525- 112 1.28 133 1.28  63 1.50
  40  0.930  0.665  0.475- 134 1.28 111 1.28  64 1.50
  41  0.335  0.070  0.070- 114 1.28 138 1.28  65 1.50
  42  0.665  0.930  0.930- 137 1.28 113 1.28  66 1.50
  43  0.525  0.070  0.070- 139 1.28 115 1.28  67 1.50
  44  0.475  0.930  0.930- 116 1.28 140 1.28  68 1.50
  45  0.070  0.335  0.070- 148 1.28 117 1.28  69 1.50
  46  0.930  0.665  0.930- 118 1.28 147 1.28  70 1.50
  47  0.070  0.070  0.525- 119 1.28 150 1.28  71 1.50
  48  0.930  0.930  0.475- 120 1.28 149 1.28  72 1.50
  49  0.525  0.070  0.335- 155 1.28 121 1.28  73 1.50
  50  0.475  0.930  0.665- 156 1.28 122 1.28  74 1.50
  51  0.070  0.070  0.335- 141 1.28 124 1.28  75 1.50
  52  0.930  0.930  0.665- 142 1.28 123 1.28  76 1.50
  53  0.070  0.525  0.070- 126 1.28 143 1.28  77 1.50
  54  0.930  0.475  0.930- 144 1.28 125 1.28  78 1.50
  55  0.335  0.525  0.070- 154 1.28 128 1.28  79 1.50
  56  0.665  0.475  0.930- 127 1.28 153 1.28  80 1.50
  57  0.335  0.070  0.525- 130 1.28 152 1.28  81 1.50
  58  0.665  0.930  0.475- 129 1.28 151 1.28  82 1.50
  59  0.525  0.335  0.070- 131 1.28 145 1.28  83 1.50
  60  0.475  0.665  0.930- 146 1.28 132 1.28  84 1.50
  61  0.113  0.532  0.241- 103 1.40  85 1.40  37 1.50
  62  0.887  0.468  0.759- 104 1.40  86 1.40  38 1.50
  63  0.113  0.241  0.532-  95 1.40  87 1.40  39 1.50
  64  0.887  0.759  0.468-  96 1.40  88 1.40  40 1.50
  65  0.241  0.113  0.113-  99 1.40  89 1.40  41 1.50
  66  0.759  0.887  0.887-  90 1.40 100 1.40  42 1.50
  67  0.532  0.113  0.113-  91 1.40 107 1.40  43 1.50
  68  0.468  0.887  0.887- 108 1.40  92 1.40  44 1.50
  69  0.113  0.241  0.113-  93 1.40  89 1.40  45 1.50
  70  0.887  0.759  0.887-  90 1.40  94 1.40  46 1.50
  71  0.113  0.113  0.532- 105 1.40  95 1.40  47 1.50
  72  0.887  0.887  0.468- 106 1.40  96 1.40  48 1.50
  73  0.532  0.113  0.241-  97 1.40  91 1.40  49 1.50
  74  0.468  0.887  0.759-  98 1.40  92 1.40  50 1.50
  75  0.113  0.113  0.241-  99 1.40  93 1.40  51 1.50
  76  0.887  0.887  0.759-  94 1.40 100 1.40  52 1.50
  77  0.113  0.532  0.113-  85 1.40 101 1.40  53 1.50
  78  0.887  0.468  0.887- 102 1.40  86 1.40  54 1.50
  79  0.241  0.532  0.113- 103 1.40 101 1.40  55 1.50
  80  0.759  0.468  0.887- 102 1.40 104 1.40  56 1.50
  81  0.241  0.113  0.532- 105 1.40  87 1.40  57 1.50
  82  0.759  0.887  0.468-  88 1.40 106 1.40  58 1.50
  83  0.532  0.241  0.113-  97 1.40 107 1.40  59 1.50
  84  0.468  0.759  0.887- 108 1.40  98 1.40  60 1.50
  85  0.071  0.532  0.199-  13 1.09  77 1.40  61 1.40
  86  0.929  0.468  0.801-  14 1.09  62 1.40  78 1.40
  87  0.199  0.199  0.532-  15 1.09  63 1.40  81 1.40
  88  0.801  0.801  0.468-  16 1.09  82 1.40  64 1.40
  89  0.199  0.199  0.071-  17 1.09  65 1.40  69 1.40
  90  0.801  0.801  0.929-  18 1.09  66 1.40  70 1.40
  91  0.532  0.071  0.199-  19 1.09  67 1.40  73 1.40
  92  0.468  0.929  0.801-  20 1.09  74 1.40  68 1.40
  93  0.071  0.199  0.199-  21 1.09  69 1.40  75 1.40
  94  0.929  0.801  0.801-  22 1.09  76 1.40  70 1.40
  95  0.071  0.199  0.532-  23 1.09  63 1.40  71 1.40
  96  0.929  0.801  0.468-  24 1.09  64 1.40  72 1.40
  97  0.532  0.199  0.199-  25 1.09  83 1.40  73 1.40
  98  0.468  0.801  0.801-  26 1.09  74 1.40  84 1.40
  99  0.199  0.071  0.199-  27 1.09  65 1.40  75 1.40
 100  0.801  0.929  0.801-  28 1.09  76 1.40  66 1.40
 101  0.199  0.532  0.071-  29 1.09  77 1.40  79 1.40
 102  0.801  0.468  0.929-  30 1.09  78 1.40  80 1.40
 103  0.199  0.532  0.199-  31 1.09  79 1.40  61 1.40
 104  0.801  0.468  0.801-  32 1.09  62 1.40  80 1.40
 105  0.199  0.071  0.532-  33 1.09  81 1.40  71 1.40
 106  0.801  0.929  0.468-  34 1.09  82 1.40  72 1.40
 107  0.532  0.199  0.071-  35 1.09  83 1.40  67 1.40
 108  0.468  0.801  0.929-  36 1.09  68 1.40  84 1.40
 109  0.993  0.522  0.371-  37 1.28   1 2.02
 110  0.007  0.478  0.629-  38 1.28   2 2.02
 111  0.886  0.629  0.478-  40 1.28   1 2.02
 112  0.114  0.371  0.522-  39 1.28   2 2.02
 113  0.629  0.886  0.007-  42 1.28   3 2.02
 114  0.371  0.114  0.993-  41 1.28   4 2.02
 115  0.522  0.993  0.114-  43 1.28   3 2.02
 116  0.478  0.007  0.886-  44 1.28   4 2.02
 117  0.993  0.371  0.114-  45 1.28   5 2.02
 118  0.007  0.629  0.886-  46 1.28   6 2.02
 119  0.993  0.114  0.522-  47 1.28   7 2.02
 120  0.007  0.886  0.478-  48 1.28   8 2.02
 121  0.522  0.114  0.371-  49 1.28  10 2.02
 122  0.478  0.886  0.629-  50 1.28   9 2.02
 123  0.886  0.007  0.629-  52 1.28   7 2.02
 124  0.114  0.993  0.371-  51 1.28   8 2.02
 125  0.886  0.478  0.007-  54 1.28   5 2.02
 126  0.114  0.522  0.993-  53 1.28   6 2.02
 127  0.629  0.478  0.886-  56 1.28  11 2.02
 128  0.371  0.522  0.114-  55 1.28  12 2.02
 129  0.629  0.007  0.478-  58 1.28  10 2.02
 130  0.371  0.993  0.522-  57 1.28   9 2.02
 131  0.522  0.371  0.993-  59 1.28  11 2.02
 132  0.478  0.629  0.007-  60 1.28  12 2.02
 133  0.993  0.371  0.522-  39 1.28   1 2.02
 134  0.007  0.629  0.478-  40 1.28   2 2.02
 135  0.886  0.478  0.629-  38 1.28   1 2.02
 136  0.114  0.522  0.371-  37 1.28   2 2.02
 137  0.629  0.007  0.886-  42 1.28   4 2.02
 138  0.371  0.993  0.114-  41 1.28   3 2.02
 139  0.522  0.114  0.993-  43 1.28   4 2.02
 140  0.478  0.886  0.007-  44 1.28   3 2.02
 141  0.993  0.114  0.371-  51 1.28   7 2.02
 142  0.007  0.886  0.629-  52 1.28   8 2.02
 143  0.993  0.522  0.114-  53 1.28   5 2.02
 144  0.007  0.478  0.886-  54 1.28   6 2.02
 145  0.522  0.371  0.114-  59 1.28  12 2.02
 146  0.478  0.629  0.886-  60 1.28  11 2.02
 147  0.886  0.629  0.007-  46 1.28   5 2.02
 148  0.114  0.371  0.993-  45 1.28   6 2.02
 149  0.886  0.007  0.478-  48 1.28   7 2.02
 150  0.114  0.993  0.522-  47 1.28   8 2.02
 151  0.629  0.886  0.478-  58 1.28   9 2.02
 152  0.371  0.114  0.522-  57 1.28  10 2.02
 153  0.629  0.478  0.007-  56 1.28  12 2.02
 154  0.371  0.522  0.993-  55 1.28  11 2.02
 155  0.522  0.993  0.371-  49 1.28   9 2.02
 156  0.478  0.007  0.629-  50 1.28  10 2.02
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    460
   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=  18797
   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  12.66, 12.66, 12.66 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.31, 25.31, 25.31 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   141 NGY =  141 NGZ =  141
 SYSTEM =  unknown system                          
 POSCAR =  Zn  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.  35.17 35.17 35.17*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=  -0.818E-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 =  65.39  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  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 =     744.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      30.67       207.00
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.880303  1.663532 10.543620  0.774934
  Thomas-Fermi vector in A             =   2.000645
 
 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           88
 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 :     4785.20
      direct lattice vectors                 reciprocal lattice vectors
   -16.380838221  0.000021128 -9.457468407    -0.030523496 -0.021583430 -0.052868271
   -16.380838836  0.000019365  9.457469465    -0.030523493 -0.021583421  0.052868265
   -10.920578446 15.443990494 -0.000001085     0.000000080  0.064750161  0.000000006

  length of vectors
    18.914956238 18.914957300 18.914964340     0.064750153  0.064750143  0.064750161


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4785.20
      direct lattice vectors                 reciprocal lattice vectors
   -16.380838221  0.000021128 -9.457468407    -0.030523496 -0.021583430 -0.052868271
   -16.380838836  0.000019365  9.457469465    -0.030523493 -0.021583421  0.052868265
   -10.920578446 15.443990494 -0.000001085     0.000000080  0.064750161  0.000000006

  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) 
   0.93222146  0.50000114  0.50000035
   0.06777913  0.49999945  0.49999829
   0.50000022  0.93222256  0.06777661
   0.50000059  0.06777720  0.93222203
   0.93222296  0.50000048  0.06777656
   0.06777763  0.50000011  0.93222208
   0.93222284  0.06777802  0.49999895
   0.06777797  0.93222279  0.49999905
   0.50000114  0.93222141  0.50000040
   0.49999914  0.06777888  0.49999824
   0.50000122  0.50000127  0.93222084
   0.49999916  0.49999911  0.06777845
   0.00464844  0.53070250  0.23232400
   0.99535027  0.46929727  0.76767594
   0.23232400  0.23232403  0.53070226
   0.76767629  0.76767625  0.46929639
   0.23232387  0.23232384  0.00464910
   0.76767533  0.76767536  0.99535278
   0.53070254  0.00464847  0.23232394
   0.46929723  0.99535025  0.76767600
   0.00464833  0.23232448  0.23232437
   0.99535025  0.76767621  0.76767621
   0.00464898  0.23232411  0.53070192
   0.99535130  0.76767618  0.46929672
   0.53070307  0.23232407  0.23232430
   0.46929717  0.76767723  0.76767564
   0.23232418  0.00464805  0.23232435
   0.76767621  0.99535022  0.76767624
   0.23232341  0.53070341  0.00465002
   0.76767514  0.46929725  0.99535251
   0.23232384  0.53070387  0.23232433
   0.76767670  0.46929773  0.76767560
   0.23232438  0.00464935  0.53070189
   0.76767621  0.99535124  0.46929675
   0.53070347  0.23232338  0.00464998
   0.46929719  0.76767516  0.99535254
   0.06993105  0.52541973  0.33471714
   0.93006984  0.47458116  0.66528150
   0.06993209  0.33471755  0.52541809
   0.93006903  0.66528251  0.47458055
   0.33471722  0.06993389  0.06993086
   0.66528348  0.93006788  0.93006584
   0.52541810  0.06993363  0.06993125
   0.47458292  0.93006845  0.93006545
   0.06993389  0.33471720  0.06993089
   0.93006787  0.66528352  0.93006581
   0.06993189  0.06993194  0.52541843
   0.93006839  0.93006834  0.47458022
   0.52541923  0.06993056  0.33471774
   0.47458084  0.93006951  0.66528155
   0.06993218  0.06993221  0.33471706
   0.93006841  0.93006838  0.66528158
   0.06993341  0.52541783  0.06993195
   0.93006844  0.47458297  0.93006540
   0.33471729  0.52541838  0.06993094
   0.66528290  0.47458181  0.93006705
   0.33471776  0.06993130  0.52541806
   0.66528327  0.93006867  0.47457993
   0.52541843  0.33471727  0.06993092
   0.47458176  0.66528293  0.93006708
   0.11325143  0.53206327  0.24143354
   0.88674723  0.46793752  0.75856769
   0.11325226  0.24143248  0.53206216
   0.88674802  0.75856781  0.46793648
   0.24143264  0.11324929  0.11325523
   0.75856647  0.88674559  0.88675053
   0.53206247  0.11324954  0.11325483
   0.46793748  0.88674512  0.88675093
   0.11324929  0.24143263  0.11325525
   0.88674559  0.75856649  0.88675052
   0.11325247  0.11325252  0.53206232
   0.88674781  0.88674777  0.46793632
   0.53206247  0.11325167  0.24143349
   0.46793779  0.88674753  0.75856774
   0.11325175  0.11325176  0.24143342
   0.88674737  0.88674736  0.75856781
   0.11324985  0.53206273  0.11325488
   0.88674586  0.46793721  0.88675024
   0.24143271  0.53206329  0.11325471
   0.75856611  0.46793659  0.88675041
   0.24143214  0.11325201  0.53206214
   0.75856815  0.88674723  0.46793714
   0.53206334  0.24143269  0.11325467
   0.46793654  0.75856613  0.88675044
   0.07054562  0.53227486  0.19858975
   0.92945422  0.46772605  0.80140954
   0.19858978  0.19858982  0.53227448
   0.80141081  0.80141077  0.46772416
   0.19859038  0.19859037  0.07054537
   0.80141038  0.80141040  0.92945457
   0.53227489  0.07054564  0.19858970
   0.46772601  0.92945421  0.80140959
   0.07054563  0.19858941  0.19858952
   0.92945361  0.80141089  0.80140977
   0.07054608  0.19858989  0.53227465
   0.92945451  0.80141070  0.46772399
   0.53227535  0.19858880  0.19858954
   0.46772556  0.80141105  0.80140975
   0.19858888  0.07054617  0.19858951
   0.80141036  0.92945412  0.80140978
   0.19859031  0.53227363  0.07054624
   0.80141030  0.46772486  0.92945369
   0.19858880  0.53227531  0.19858957
   0.80141105  0.46772560  0.80140971
   0.19858955  0.07054582  0.53227464
   0.80141073  0.92945446  0.46772400
   0.53227368  0.19859029  0.07054620
   0.46772481  0.80141032  0.92945373
   0.99326032  0.52175992  0.37137027
   0.00674057  0.47824098  0.62862837
   0.88639116  0.62862977  0.47823903
   0.11360913  0.37137051  0.52175961
   0.62862799  0.88639032  0.00674046
   0.37136850  0.11360935  0.99326207
   0.52175957  0.99325880  0.11360922
   0.47824078  0.00673732  0.88639007
   0.99325867  0.37137234  0.11360936
   0.00673769  0.62863248  0.88638928
   0.99326053  0.11360974  0.52175873
   0.00673997  0.88639076  0.47823927
   0.52176012  0.11360970  0.37136948
   0.47824037  0.88639080  0.62862851
   0.88639087  0.00674011  0.62862841
   0.11360993  0.99326070  0.37136959
   0.88639027  0.47824082  0.00674126
   0.11360950  0.52176001  0.99326191
   0.62863182  0.47823962  0.88639056
   0.37137228  0.52176026  0.11360937
   0.62862933  0.00673991  0.47824017
   0.37137139  0.99326080  0.52175718
   0.52176008  0.37136895  0.99326219
   0.47824081  0.62862771  0.00674099
   0.99326043  0.37137098  0.52175840
   0.00674016  0.62862962  0.47824024
   0.88639136  0.47823987  0.62862846
   0.11360945  0.52176094  0.37136953
   0.62863223  0.00673758  0.88638986
   0.37137237  0.99325857  0.11360943
   0.52175995  0.11360960  0.99326186
   0.47824004  0.88639040  0.00674131
   0.99326077  0.11360996  0.37136949
   0.00673973  0.88639054  0.62862851
   0.99325837  0.52176006  0.11360917
   0.00673775  0.47824030  0.88639012
   0.52176030  0.37137225  0.11360935
   0.47823957  0.62863186  0.88639058
   0.88639020  0.62862770  0.00674108
   0.11360924  0.37136857  0.99326210
   0.88639081  0.00674002  0.47823917
   0.11360948  0.99326026  0.52175947
   0.62863010  0.88639037  0.47823971
   0.37137071  0.11360939  0.52175893
   0.62862756  0.47824054  0.00674162
   0.37136857  0.52175983  0.99326220
   0.52175858  0.99325996  0.37137097
   0.47824149  0.00674011  0.62862832
 
 position of ions in cartesian coordinates  (Angst):
 -28.92130000  7.72203000 -4.08771000
 -14.76096000  7.72198000  4.08771000
 -24.20117000  1.04677000  4.08773000
 -19.48108000 14.39724000 -4.08774000
 -24.20118000  1.04677000 -4.08773000
 -19.48108000 14.39724000  4.08773000
 -21.84113000  7.72200000 -8.17546000
 -21.84113000  7.72200000  8.17546000
 -28.92130000  7.72203000  4.08771000
 -14.76095000  7.72198000 -4.08771000
 -26.56127000 14.39723000  0.00000000
 -17.12099000  1.04679000  0.00000000
 -11.30661000  3.58802000  4.97514000
 -32.37562000 11.85601000 -4.97513000
 -13.40690000  8.19617000 -0.00000000
 -30.27535000  7.24784000 -0.00000000
  -7.66209000  0.07181000  0.00000000
 -36.02016000 15.37225000  0.00000000
 -11.30661000  3.58802000 -4.97514000
 -32.37562000 11.85601000  4.97513000
  -6.41893000  3.58802000  2.15324000
 -37.26332000 11.85602000 -2.15322000
  -9.67739000  8.19616000  2.15323000
 -34.00486000  7.24785000 -2.15323000
 -15.03614000  3.58803000 -2.82191000
 -28.64614000 11.85600000  2.82192000
  -6.41892000  3.58802000 -2.15324000
 -37.26332000 11.85602000  2.15322000
 -12.54980000  0.07183000  2.82192000
 -31.13247000 15.37224000 -2.82190000
 -15.03615000  3.58803000  2.82192000
 -28.64614000 11.85600000 -2.82191000
  -9.67740000  8.19616000 -2.15323000
 -34.00486000  7.24785000  2.15323000
 -12.54980000  0.07183000 -2.82192000
 -31.13247000 15.37224000  2.82190000
 -13.40765000  5.16938000  4.30777000
 -30.27462000 10.27463000 -4.30777000
 -12.36637000  8.11456000  2.50420000
 -31.31589000  7.32945000 -2.50421000
  -7.39221000  1.08002000 -2.50418000
 -36.29005000 14.36396000  2.50419000
 -10.51605000  1.08003000 -4.30773000
 -33.16622000 14.36395000  4.30774000
  -7.39221000  1.08002000  2.50418000
 -36.29005000 14.36396000 -2.50419000
  -8.02896000  8.11456000 -0.00000000
 -35.65329000  7.32945000 -0.00000000
 -13.40764000  5.16939000 -4.30777000
 -30.27461000 10.27463000  4.30777000
  -5.94640000  5.16937000  0.00000000
 -37.73586000 10.27464000 -0.00000000
 -10.51605000  1.08004000  4.30773000
 -33.16622000 14.36395000 -4.30774000
 -14.85343000  1.08003000  1.80355000
 -28.82881000 14.36397000 -1.80355000
 -12.36636000  8.11456000 -2.50421000
 -31.31589000  7.32944000  2.50420000
 -14.85343000  1.08003000 -1.80355000
 -28.82881000 14.36397000  1.80355000
 -13.20739000  3.72871000  3.96090000
 -30.47487000 11.71534000 -3.96088000
 -11.62046000  8.21717000  1.21226000
 -32.06179000  7.22684000 -1.21226000
  -7.04680000  1.74912000 -1.21229000
 -36.63542000 13.69500000  1.21225000
 -11.80756000  1.74912000 -3.96091000
 -31.87467000 13.69500000  3.96086000
  -7.04680000  1.74912000  1.21229000
 -36.63542000 13.69500000 -1.21225000
  -9.52077000  8.21717000 -0.00000000
 -34.16148000  7.22684000 -0.00000000
 -13.20738000  3.72871000 -3.96089000
 -30.47488000 11.71534000  3.96088000
  -6.34691000  3.72870000  0.00000000
 -37.33533000 11.71535000 -0.00000000
 -11.80757000  1.74912000  3.96091000
 -31.87467000 13.69499000 -3.96087000
 -13.90732000  1.74912000  2.74863000
 -29.77497000 13.69499000 -2.74862000
 -11.62045000  8.21717000 -1.21226000
 -32.06179000  7.22685000  1.21225000
 -13.90732000  1.74912000 -2.74863000
 -29.77497000 13.69499000  2.74862000
 -12.04342000  3.06703000  4.36679000
 -31.63884000 12.37699000 -4.36678000
 -12.31888000  8.22045000  0.00000000
 -31.36338000  7.22356000  0.00000000
  -7.27655000  1.08951000 -0.00000000
 -36.40573000 14.35452000 -0.00000000
 -12.04342000  3.06703000 -4.36679000
 -31.63884000 12.37699000  4.36678000
  -6.57737000  3.06702000  1.21097000
 -37.10487000 12.37700000 -1.21096000
 -10.22142000  8.22045000  1.21097000
 -33.46084000  7.22356000 -1.21097000
 -14.14088000  3.06703000 -3.15583000
 -29.54138000 12.37699000  3.15582000
  -6.57737000  3.06702000 -1.21096000
 -37.10487000 12.37700000  1.21097000
 -12.74257000  1.08953000  3.15580000
 -30.93967000 14.35450000 -3.15582000
 -14.14088000  3.06703000  3.15583000
 -29.54138000 12.37699000 -3.15582000
 -10.22141000  8.22045000 -1.21097000
 -33.46084000  7.22356000  1.21097000
 -12.74257000  1.08953000 -3.15580000
 -30.93967000 14.35450000  3.15582000
 -28.87288000  5.73547000 -4.45920000
 -14.80939000  9.70854000  4.45920000
 -30.03996000  7.38595000 -2.43777000
 -13.64229000  8.05806000  2.43777000
 -24.89088000  0.10413000  2.43778000
 -18.79134000 15.33994000 -2.43775000
 -26.05795000  1.75461000  4.45919000
 -17.62424000 13.68941000 -4.45923000
 -23.59448000  1.75461000 -5.88147000
 -20.08778000 13.68940000  5.88155000
 -23.82937000  8.05806000 -8.31927000
 -19.85288000  7.38594000  8.31927000
 -14.46346000  5.73544000 -3.86007000
 -29.21879000  9.70856000  3.86007000
 -21.49522000  9.70855000 -8.31927000
 -22.18704000  5.73545000  8.31927000
 -22.42742000  0.10414000 -3.86006000
 -21.25488000 15.33994000  3.86007000
 -27.81138000 13.68943000 -1.42233000
 -15.87094000  1.75460000  1.42229000
 -15.63054000  7.38595000 -5.88150000
 -28.05171000  8.05804000  5.88150000
 -25.47720000 15.33995000 -1.42232000
 -18.20505000  0.10413000  1.42228000
 -28.05171000  8.05806000 -5.88150000
 -15.63055000  7.38595000  5.88150000
 -29.21879000  9.70856000 -3.86008000
 -14.46347000  5.73544000  3.86008000
 -20.08778000 13.68941000 -5.88155000
 -23.59448000  1.75461000  5.88147000
 -21.25488000 15.33994000 -3.86007000
 -22.42741000  0.10414000  3.86007000
 -22.18704000  5.73545000 -8.31927000
 -21.49521000  9.70855000  8.31927000
 -26.05795000  1.75461000 -4.45918000
 -17.62424000 13.68941000  4.45922000
 -15.87094000  1.75460000 -1.42229000
 -27.81138000 13.68943000  1.42233000
 -24.89088000  0.10414000 -2.43778000
 -18.79134000 15.33994000  2.43775000
 -19.85288000  7.38594000 -8.31927000
 -23.82937000  8.05807000  8.31927000
 -30.03996000  7.38596000  2.43776000
 -13.64229000  8.05805000 -2.43777000
 -18.20505000  0.10414000 -1.42228000
 -25.47719000 15.33995000  1.42232000
 -28.87286000  5.73548000  4.45921000
 -14.80939000  9.70854000 -4.45921000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   64283

 maximum and minimum number of plane-waves per node :      6432     6425

 maximum number of plane-waves:     64283
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -29   IYMIN=  -29   IZMIN=    0

 NGX is ok and might be reduce to 130
 NGY is ok and might be reduce to 130
 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   109666. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19783. kBytes
   fftplans  :      14886. kBytes
   grid      :      30488. kBytes
   one-center:        124. kBytes
   wavefun   :      14385. kBytes
 
     INWAV:  cpu time    1.8741: real time    1.8824
 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          427 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.105
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0099: real time    0.0111


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


    POTLOK:  cpu time    0.3830: real time    0.3883
    SETDIJ:  cpu time    0.0220: real time    0.0417
    TRIAL :  cpu time    3.6265: real time    3.6403
    CORREC:  cpu time    1.7402: real time    1.7434
    CHARGE:  cpu time    0.5064: real time    0.5071
    --------------------------------------------
      LOOP:  cpu time    6.2856: real time    6.3287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1088689E+04  (-0.7798700E-09)
 number of electron     744.0000032 magnetization 
 augmentation part      135.3337706 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       657.91371106
  Ewald energy   TEWEN  =     31698.86142450
  -Hartree energ DENC   =    -78567.31061198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3104.00921860
  PAW double counting   =     72402.26764804   -74684.42659581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8333.57402049
  atomic energy  EATOM  =     52633.57010204
  ---------------------------------------------------
  free energy    TOTEN  =     -1088.68912404 eV

  energy without entropy =    -1088.68912404  energy(sigma->0) =    -1088.68912404


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




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


    POTLOK:  cpu time    0.4040: real time    0.4043
    SETDIJ:  cpu time    0.0139: real time    0.0139
    TRIAL :  cpu time    3.5784: real time    3.5814
    CORREC:  cpu time    1.7453: real time    1.7465
    CHARGE:  cpu time    0.5068: real time    0.5072
    --------------------------------------------
      LOOP:  cpu time    6.2496: real time    6.2546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3397872E-08  (-0.5468084E-09)
 number of electron     744.0000032 magnetization 
 augmentation part      135.3337719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       657.91371106
  Ewald energy   TEWEN  =     31698.86142450
  -Hartree energ DENC   =    -78567.31069138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3104.00921960
  PAW double counting   =     72402.27009518   -74684.42906753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8333.57391750
  atomic energy  EATOM  =     52633.57010204
  ---------------------------------------------------
  free energy    TOTEN  =     -1088.68912404 eV

  energy without entropy =    -1088.68912404  energy(sigma->0) =    -1088.68912404


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


  average scaling for gradient   0.9848


 average (electrostatic) potential at core
  the test charge radii are     0.9521  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -41.8915       2 -41.8916       3 -41.8911       4 -41.8920       5 -41.8911
       6 -41.8919       7 -41.8916       8 -41.8916       9 -41.8916      10 -41.8916
      11 -41.8919      12 -41.8911      13 -40.2685      14 -40.2689      15 -40.2688
      16 -40.2686      17 -40.2690      18 -40.2683      19 -40.2685      20 -40.2689
      21 -40.2685      22 -40.2688      23 -40.2686      24 -40.2686      25 -40.2684
      26 -40.2688      27 -40.2684      28 -40.2689      29 -40.2690      30 -40.2682
      31 -40.2683      32 -40.2688      33 -40.2687      34 -40.2686      35 -40.2689
      36 -40.2682      37 -60.0019      38 -60.0020      39 -60.0020      40 -60.0020
      41 -60.0019      42 -60.0019      43 -60.0019      44 -60.0019      45 -60.0019
      46 -60.0019      47 -60.0020      48 -60.0019      49 -60.0020      50 -60.0020
      51 -60.0019      52 -60.0020      53 -60.0019      54 -60.0019      55 -60.0019
      56 -60.0019      57 -60.0020      58 -60.0019      59 -60.0019      60 -60.0019
      61 -57.4934      62 -57.4934      63 -57.4934      64 -57.4934      65 -57.4934
      66 -57.4934      67 -57.4934      68 -57.4934      69 -57.4934      70 -57.4934
      71 -57.4934      72 -57.4934      73 -57.4934      74 -57.4934      75 -57.4934
      76 -57.4934      77 -57.4934      78 -57.4934      79 -57.4934      80 -57.4934
      81 -57.4934      82 -57.4934      83 -57.4934      84 -57.4934      85 -57.3488
      86 -57.3489      87 -57.3488      88 -57.3488      89 -57.3489      90 -57.3488
      91 -57.3488      92 -57.3489      93 -57.3488      94 -57.3489      95 -57.3488
      96 -57.3488      97 -57.3488      98 -57.3488      99 -57.3487     100 -57.3489
     101 -57.3489     102 -57.3488     103 -57.3488     104 -57.3489     105 -57.3488
     106 -57.3488     107 -57.3489     108 -57.3487     109 -78.7077     110 -78.7078
     111 -78.7076     112 -78.7077     113 -78.7072     114 -78.7081     115 -78.7072
     116 -78.7080     117 -78.7071     118 -78.7079     119 -78.7077     120 -78.7076
     121 -78.7076     122 -78.7077     123 -78.7077     124 -78.7076     125 -78.7071
     126 -78.7079     127 -78.7080     128 -78.7072     129 -78.7076     130 -78.7077
     131 -78.7080     132 -78.7072     133 -78.7076     134 -78.7077     135 -78.7076
     136 -78.7076     137 -78.7080     138 -78.7071     139 -78.7080     140 -78.7071
     141 -78.7077     142 -78.7077     143 -78.7072     144 -78.7080     145 -78.7072
     146 -78.7079     147 -78.7072     148 -78.7081     149 -78.7076     150 -78.7077
     151 -78.7076     152 -78.7077     153 -78.7072     154 -78.7080     155 -78.7077
     156 -78.7078
 
 
 
 E-fermi :  -4.0502     XC(G=0):  -3.9745     alpha+bet : -2.6815


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3355      2.00000
      2     -25.3295      2.00000
      3     -25.3295      2.00000
      4     -25.3295      2.00000
      5     -25.3264      2.00000
      6     -25.3264      2.00000
      7     -25.1863      2.00000
      8     -25.1814      2.00000
      9     -25.1814      2.00000
     10     -25.1814      2.00000
     11     -25.1761      2.00000
     12     -25.1761      2.00000
     13     -25.1674      2.00000
     14     -25.1674      2.00000
     15     -25.1674      2.00000
     16     -25.1625      2.00000
     17     -25.1625      2.00000
     18     -25.1625      2.00000
     19     -25.0754      2.00000
     20     -25.0754      2.00000
     21     -25.0753      2.00000
     22     -25.0683      2.00000
     23     -25.0683      2.00000
     24     -25.0682      2.00000
     25     -23.0709      2.00000
     26     -23.0709      2.00000
     27     -23.0708      2.00000
     28     -23.0673      2.00000
     29     -23.0672      2.00000
     30     -23.0672      2.00000
     31     -22.9217      2.00000
     32     -22.9217      2.00000
     33     -22.9216      2.00000
     34     -22.9185      2.00000
     35     -22.9184      2.00000
     36     -22.9184      2.00000
     37     -22.9118      2.00000
     38     -22.9118      2.00000
     39     -22.9089      2.00000
     40     -22.9089      2.00000
     41     -22.9088      2.00000
     42     -22.9057      2.00000
     43     -22.8416      2.00000
     44     -22.8416      2.00000
     45     -22.8395      2.00000
     46     -22.8395      2.00000
     47     -22.8395      2.00000
     48     -22.8354      2.00000
     49     -19.9079      2.00000
     50     -19.8931      2.00000
     51     -19.8931      2.00000
     52     -19.8931      2.00000
     53     -19.8925      2.00000
     54     -19.8924      2.00000
     55     -19.8924      2.00000
     56     -19.8923      2.00000
     57     -17.4198      2.00000
     58     -17.4198      2.00000
     59     -17.3984      2.00000
     60     -17.3984      2.00000
     61     -17.3984      2.00000
     62     -17.3707      2.00000
     63     -17.3706      2.00000
     64     -17.3706      2.00000
     65     -17.3705      2.00000
     66     -17.3705      2.00000
     67     -17.3705      2.00000
     68     -17.3684      2.00000
     69     -17.3683      2.00000
     70     -17.3549      2.00000
     71     -17.3549      2.00000
     72     -17.3549      2.00000
     73     -14.3446      2.00000
     74     -14.3446      2.00000
     75     -14.3140      2.00000
     76     -14.3140      2.00000
     77     -14.3140      2.00000
     78     -14.2071      2.00000
     79     -14.2071      2.00000
     80     -14.2071      2.00000
     81     -14.1983      2.00000
     82     -14.1982      2.00000
     83     -14.1982      2.00000
     84     -14.1877      2.00000
     85     -14.1877      2.00000
     86     -14.1825      2.00000
     87     -14.1824      2.00000
     88     -14.1824      2.00000
     89     -14.0120      2.00000
     90     -13.7171      2.00000
     91     -13.7171      2.00000
     92     -13.7170      2.00000
     93     -13.5903      2.00000
     94     -13.5903      2.00000
     95     -13.5902      2.00000
     96     -13.5813      2.00000
     97     -11.9752      2.00000
     98     -11.9752      2.00000
     99     -11.8520      2.00000
    100     -11.8520      2.00000
    101     -11.8520      2.00000
    102     -11.5951      2.00000
    103     -11.5951      2.00000
    104     -11.5950      2.00000
    105     -11.5597      2.00000
    106     -11.5597      2.00000
    107     -11.5597      2.00000
    108     -11.5499      2.00000
    109     -11.5499      2.00000
    110     -11.5499      2.00000
    111     -11.4243      2.00000
    112     -11.4242      2.00000
    113     -11.3691      2.00000
    114     -11.3691      2.00000
    115     -11.3690      2.00000
    116     -11.1717      2.00000
    117     -11.1125      2.00000
    118     -11.0837      2.00000
    119     -11.0837      2.00000
    120     -11.0837      2.00000
    121     -11.0210      2.00000
    122     -11.0210      2.00000
    123     -11.0210      2.00000
    124     -10.9645      2.00000
    125     -10.9570      2.00000
    126     -10.9570      2.00000
    127     -10.9570      2.00000
    128     -10.8278      2.00000
    129     -10.8278      2.00000
    130     -10.8278      2.00000
    131     -10.7700      2.00000
    132     -10.7700      2.00000
    133     -10.6201      2.00000
    134     -10.6062      2.00000
    135     -10.6062      2.00000
    136     -10.6062      2.00000
    137     -10.1346      2.00000
    138     -10.1346      2.00000
    139     -10.0923      2.00000
    140     -10.0923      2.00000
    141     -10.0922      2.00000
    142     -10.0461      2.00000
    143     -10.0461      2.00000
    144     -10.0452      2.00000
    145     -10.0448      2.00000
    146     -10.0447      2.00000
    147     -10.0447      2.00000
    148     -10.0432      2.00000
    149     -10.0431      2.00000
    150     -10.0431      2.00000
    151     -10.0285      2.00000
    152     -10.0285      2.00000
    153     -10.0284      2.00000
    154     -10.0070      2.00000
    155      -9.9956      2.00000
    156      -9.9956      2.00000
    157      -9.9956      2.00000
    158      -9.9707      2.00000
    159      -9.9707      2.00000
    160      -9.9532      2.00000
    161      -9.9532      2.00000
    162      -9.9531      2.00000
    163      -9.9318      2.00000
    164      -9.9318      2.00000
    165      -9.8929      2.00000
    166      -9.8847      2.00000
    167      -9.8847      2.00000
    168      -9.8847      2.00000
    169      -9.6694      2.00000
    170      -9.6693      2.00000
    171      -9.6693      2.00000
    172      -9.5345      2.00000
    173      -9.5345      2.00000
    174      -9.5151      2.00000
    175      -9.5151      2.00000
    176      -9.5150      2.00000
    177      -9.4914      2.00000
    178      -9.4748      2.00000
    179      -9.4748      2.00000
    180      -9.4747      2.00000
    181      -9.4622      2.00000
    182      -9.3824      2.00000
    183      -9.3824      2.00000
    184      -9.3824      2.00000
    185      -9.3646      2.00000
    186      -9.3628      2.00000
    187      -9.3628      2.00000
    188      -9.3628      2.00000
    189      -9.3588      2.00000
    190      -9.3119      2.00000
    191      -9.3119      2.00000
    192      -9.3118      2.00000
    193      -9.2530      2.00000
    194      -9.2530      2.00000
    195      -9.2529      2.00000
    196      -9.2513      2.00000
    197      -9.2513      2.00000
    198      -9.2498      2.00000
    199      -9.2498      2.00000
    200      -9.2498      2.00000
    201      -9.2487      2.00000
    202      -9.2487      2.00000
    203      -9.2487      2.00000
    204      -9.2466      2.00000
    205      -9.2465      2.00000
    206      -9.2465      2.00000
    207      -9.2386      2.00000
    208      -9.2386      2.00000
    209      -9.2386      2.00000
    210      -9.1680      2.00000
    211      -9.1680      2.00000
    212      -9.0897      2.00000
    213      -9.0897      2.00000
    214      -9.0897      2.00000
    215      -9.0825      2.00000
    216      -9.0689      2.00000
    217      -9.0689      2.00000
    218      -9.0689      2.00000
    219      -8.9636      2.00000
    220      -8.9636      2.00000
    221      -8.9341      2.00000
    222      -8.9341      2.00000
    223      -8.9341      2.00000
    224      -8.9096      2.00000
    225      -8.9095      2.00000
    226      -8.9095      2.00000
    227      -8.9089      2.00000
    228      -8.9088      2.00000
    229      -8.9088      2.00000
    230      -8.8892      2.00000
    231      -8.8884      2.00000
    232      -8.8884      2.00000
    233      -8.8884      2.00000
    234      -8.8413      2.00000
    235      -8.8413      2.00000
    236      -8.8413      2.00000
    237      -8.7939      2.00000
    238      -8.7938      2.00000
    239      -8.7938      2.00000
    240      -8.7771      2.00000
    241      -8.7771      2.00000
    242      -8.7771      2.00000
    243      -8.7694      2.00000
    244      -8.7694      2.00000
    245      -8.7694      2.00000
    246      -8.7291      2.00000
    247      -8.5286      2.00000
    248      -8.5286      2.00000
    249      -8.5286      2.00000
    250      -8.5263      2.00000
    251      -8.5263      2.00000
    252      -8.5263      2.00000
    253      -8.5193      2.00000
    254      -8.5193      2.00000
    255      -8.0183      2.00000
    256      -7.7594      2.00000
    257      -7.7594      2.00000
    258      -7.7594      2.00000
    259      -7.6862      2.00000
    260      -7.6862      2.00000
    261      -7.6793      2.00000
    262      -7.6793      2.00000
    263      -7.6262      2.00000
    264      -7.6262      2.00000
    265      -7.6262      2.00000
    266      -7.4869      2.00000
    267      -7.2848      2.00000
    268      -7.2488      2.00000
    269      -7.2488      2.00000
    270      -7.2488      2.00000
    271      -7.2240      2.00000
    272      -7.1019      2.00000
    273      -7.1018      2.00000
    274      -7.1018      2.00000
    275      -7.0734      2.00000
    276      -7.0733      2.00000
    277      -7.0733      2.00000
    278      -7.0655      2.00000
    279      -7.0655      2.00000
    280      -7.0655      2.00000
    281      -7.0125      2.00000
    282      -7.0125      2.00000
    283      -7.0125      2.00000
    284      -6.9629      2.00000
    285      -6.9628      2.00000
    286      -6.9300      2.00000
    287      -6.9300      2.00000
    288      -6.9299      2.00000
    289      -6.8352      2.00000
    290      -6.8351      2.00000
    291      -6.1461      2.00000
    292      -6.1461      2.00000
    293      -6.1460      2.00000
    294      -5.9745      2.00000
    295      -5.8009      2.00000
    296      -5.8009      2.00000
    297      -5.8008      2.00000
    298      -5.7902      2.00000
    299      -5.7901      2.00000
    300      -5.7901      2.00000
    301      -5.7341      2.00000
    302      -5.7341      2.00000
    303      -5.7341      2.00000
    304      -5.6875      2.00000
    305      -5.6875      2.00000
    306      -5.6874      2.00000
    307      -5.6815      2.00000
    308      -5.6815      2.00000
    309      -5.6814      2.00000
    310      -5.6215      2.00000
    311      -5.6215      2.00000
    312      -5.6051      2.00000
    313      -5.6051      2.00000
    314      -5.6051      2.00000
    315      -5.5507      2.00000
    316      -5.5507      2.00000
    317      -5.5397      2.00000
    318      -5.5397      2.00000
    319      -5.5397      2.00000
    320      -5.5299      2.00000
    321      -5.4775      2.00000
    322      -5.4774      2.00000
    323      -5.4774      2.00000
    324      -5.4530      2.00000
    325      -5.4530      2.00000
    326      -5.4529      2.00000
    327      -5.0696      2.00000
    328      -5.0696      2.00000
    329      -5.0454      2.00000
    330      -5.0454      2.00000
    331      -5.0454      2.00000
    332      -5.0340      2.00000
    333      -5.0340      2.00000
    334      -5.0315      2.00000
    335      -5.0315      2.00000
    336      -5.0315      2.00000
    337      -5.0179      2.00000
    338      -5.0058      2.00000
    339      -5.0058      2.00000
    340      -5.0057      2.00000
    341      -4.9920      2.00000
    342      -4.9693      2.00000
    343      -4.9692      2.00000
    344      -4.9692      2.00000
    345      -4.8864      2.00000
    346      -4.8864      2.00000
    347      -4.8255      2.00000
    348      -4.8255      2.00000
    349      -4.8255      2.00000
    350      -4.8237      2.00000
    351      -4.8237      2.00000
    352      -4.8237      2.00000
    353      -4.7710      2.00000
    354      -4.7710      2.00000
    355      -4.7710      2.00000
    356      -4.7619      2.00000
    357      -4.7619      2.00000
    358      -4.7480      2.00000
    359      -4.7480      2.00000
    360      -4.7480      2.00000
    361      -4.4283      2.00000
    362      -4.4283      2.00000
    363      -4.4147      2.00000
    364      -4.4147      2.00000
    365      -4.4147      2.00000
    366      -4.3784      2.00000
    367      -4.3469      2.00000
    368      -4.3468      2.00000
    369      -4.3468      2.00000
    370      -4.1227      2.00000
    371      -4.1227      2.00000
    372      -4.1227      2.00000
    373      -0.7987      0.00000
    374      -0.7986      0.00000
    375      -0.7418      0.00000
    376      -0.7418      0.00000
    377      -0.7418      0.00000
    378      -0.7103      0.00000
    379      -0.7103      0.00000
    380      -0.7103      0.00000
    381      -0.6959      0.00000
    382      -0.6959      0.00000
    383      -0.6651      0.00000
    384      -0.6651      0.00000
    385      -0.6650      0.00000
    386      -0.5225      0.00000
    387      -0.5225      0.00000
    388      -0.5225      0.00000
    389       0.0115      0.00000
    390       0.1101      0.00000
    391       0.1101      0.00000
    392       0.1101      0.00000
    393       0.2111      0.00000
    394       0.2111      0.00000
    395       0.2111      0.00000
    396       0.2668      0.00000
    397       0.2769      0.00000
    398       0.3389      0.00000
    399       0.3389      0.00000
    400       0.3389      0.00000
    401       0.3596      0.00000
    402       0.3596      0.00000
    403       0.3596      0.00000
    404       0.4537      0.00000
    405       0.4537      0.00000
    406       0.5512      0.00000
    407       0.5512      0.00000
    408       0.5512      0.00000
    409       0.5539      0.00000
    410       0.5811      0.00000
    411       0.5811      0.00000
    412       0.5811      0.00000
    413       0.5881      0.00000
    414       0.5881      0.00000
    415       1.4883      0.00000
    416       1.6182      0.00000
    417       1.9507      0.00000
    418       1.9510      0.00000
    419       1.9510      0.00000
    420       2.1228      0.00000
    421       2.2212      0.00000
    422       2.2213      0.00000
    423       2.2213      0.00000
    424       2.3014      0.00000
    425       2.3014      0.00000
    426       2.3014      0.00000
    427       2.3992      0.00000
    428       2.3992      0.00000
    429       2.4091      0.00000
    430       2.4617      0.00000
    431       2.4617      0.00000
    432       2.5172      0.00000
    433       2.5172      0.00000
    434       2.5172      0.00000
    435       2.5347      0.00000
    436       2.5347      0.00000
    437       2.5944      0.00000
    438       2.5944      0.00000
    439       2.5945      0.00000
    440       2.6241      0.00000
    441       2.6241      0.00000
    442       2.6242      0.00000
    443       2.8468      0.00000
    444       2.8667      0.00000
    445       2.8668      0.00000
    446       2.8669      0.00000
    447       2.8697      0.00000
    448       2.8697      0.00000
    449       2.8697      0.00000
    450       2.9573      0.00000
    451       2.9576      0.00000
    452       2.9576      0.00000
    453       2.9720      0.00000
    454       2.9721      0.00000
    455       2.9722      0.00000
    456       3.2574      0.00000
    457       3.2601      0.00000
    458       3.2629      0.00000
    459       3.2737      0.00000
    460       3.2802      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
-14.362  -0.122   0.003  -0.003   0.003 -14.473  -0.116   0.002
 -0.122 -14.221  -0.006   0.004  -0.005  -0.116 -14.340  -0.006
  0.003  -0.006 -14.305  -0.076   0.134   0.002  -0.006 -14.420
 -0.003   0.004  -0.076 -14.437  -0.136  -0.003   0.004  -0.072
  0.003  -0.005   0.134  -0.136 -14.359   0.003  -0.004   0.127
-14.473  -0.116   0.002  -0.003   0.003 -14.524  -0.110   0.002
 -0.116 -14.340  -0.006   0.004  -0.004  -0.110 -14.397  -0.006
  0.002  -0.006 -14.420  -0.072   0.127   0.002  -0.006 -14.473
 -0.003   0.004  -0.072 -14.545  -0.129  -0.003   0.004  -0.068
  0.003  -0.004   0.127  -0.129 -14.470   0.003  -0.004   0.120
  0.000  -0.000  -0.002   0.011   0.009   0.000  -0.000  -0.002
  0.000  -0.000  -0.003   0.015   0.013   0.000  -0.000  -0.002
  0.017   0.010   0.000  -0.000   0.000   0.016   0.009  -0.000
 -0.000  -0.000   0.012   0.017  -0.000  -0.000  -0.000   0.011
 -0.000  -0.000  -0.010   0.010   0.017   0.000  -0.000  -0.009
  0.019   0.011   0.000   0.000  -0.000   0.017   0.010   0.000
  0.000   0.000   0.013   0.019   0.000   0.000   0.000   0.011
 -0.000   0.000  -0.011   0.011   0.019  -0.000   0.000  -0.010
 total augmentation occupancy for first ion, spin component:           1
  2.925  -0.521   0.647  -0.424   0.627  -0.901   0.493  -0.618   0.403  -0.598   0.004  -0.003   0.191   0.001   0.003  -0.018
 -0.521   3.527  -1.117   0.736  -1.088   0.493  -1.470   1.065  -0.702   1.038  -0.006   0.005   0.110  -0.003  -0.005  -0.011
  0.647  -1.117   5.218  -1.757   2.461  -0.618   1.065  -3.089   1.691  -2.327  -0.153   0.038  -0.000   0.138  -0.091  -0.000
 -0.424   0.736  -1.757   3.959  -1.505   0.403  -0.702   1.691  -1.994   1.340   0.910  -0.221  -0.000   0.120  -0.013  -0.000
  0.627  -1.088   2.461  -1.505   5.150  -0.598   1.038  -2.327   1.340  -3.101   0.785  -0.189   0.000  -0.063   0.082   0.000
 -0.901   0.493  -0.618   0.403  -0.598   0.879  -0.464   0.589  -0.383   0.569  -0.004   0.002  -0.197  -0.001  -0.003   0.032
  0.493  -1.470   1.065  -0.702   1.038  -0.464   1.414  -1.014   0.668  -0.990   0.007  -0.004  -0.114   0.002   0.004   0.018
 -0.618   1.065  -3.089   1.691  -2.327   0.589  -1.014   2.964  -1.623   2.196   0.146  -0.045   0.000  -0.141   0.096   0.000
  0.403  -0.702   1.691  -1.994   1.340  -0.383   0.668  -1.623   2.020  -1.188  -0.864   0.266   0.000  -0.132  -0.001   0.000
 -0.598   1.038  -2.327   1.340  -3.101   0.569  -0.990   2.196  -1.188   3.047  -0.745   0.229  -0.000   0.057  -0.098  -0.000
  0.004  -0.006  -0.153   0.910   0.785  -0.004   0.007   0.146  -0.864  -0.745   2.491  -0.687   0.000  -0.107  -0.186  -0.000
 -0.003   0.005   0.038  -0.221  -0.189   0.002  -0.004  -0.045   0.266   0.229  -0.687   0.222  -0.000   0.022   0.038   0.000
  0.191   0.110  -0.000  -0.000   0.000  -0.197  -0.114   0.000   0.000  -0.000   0.000  -0.000   0.465   0.001  -0.001  -0.109
  0.001  -0.003   0.138   0.120  -0.063  -0.001   0.002  -0.141  -0.132   0.057  -0.107   0.022   0.001   0.374  -0.160  -0.000
  0.003  -0.005  -0.091  -0.013   0.082  -0.003   0.004   0.096  -0.001  -0.098  -0.186   0.038  -0.001  -0.160   0.189   0.000
 -0.018  -0.011  -0.000  -0.000   0.000   0.032   0.018   0.000   0.000  -0.000  -0.000   0.000  -0.109  -0.000   0.000   0.029
 -0.000  -0.000  -0.014  -0.009   0.008   0.000  -0.000   0.023   0.022  -0.009   0.027  -0.007  -0.000  -0.087   0.038   0.000
  0.000   0.000   0.008   0.005  -0.004   0.000  -0.000  -0.016   0.000   0.016   0.048  -0.012   0.000   0.038  -0.043  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.440   0.382   9.875  10.697
  2        0.440   0.382   9.875  10.697
  3        0.440   0.382   9.875  10.697
  4        0.440   0.382   9.875  10.697
  5        0.440   0.382   9.875  10.697
  6        0.440   0.382   9.875  10.697
  7        0.440   0.382   9.875  10.697
  8        0.440   0.382   9.875  10.697
  9        0.440   0.382   9.875  10.697
 10        0.440   0.382   9.875  10.697
 11        0.440   0.382   9.875  10.697
 12        0.440   0.382   9.875  10.697
 13        0.637   0.048   0.000   0.686
 14        0.637   0.049   0.000   0.686
 15        0.637   0.048   0.000   0.686
 16        0.637   0.048   0.000   0.686
 17        0.637   0.049   0.000   0.686
 18        0.637   0.048   0.000   0.686
 19        0.637   0.048   0.000   0.686
 20        0.637   0.049   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   0.049   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   0.049   0.000   0.686
 36        0.637   0.048   0.000   0.686
 37        0.862   1.693   0.000   2.555
 38        0.862   1.693   0.000   2.555
 39        0.862   1.693   0.000   2.555
 40        0.862   1.693   0.000   2.555
 41        0.862   1.693   0.000   2.555
 42        0.862   1.693   0.000   2.555
 43        0.862   1.693   0.000   2.555
 44        0.862   1.693   0.000   2.555
 45        0.862   1.693   0.000   2.555
 46        0.862   1.693   0.000   2.555
 47        0.862   1.693   0.000   2.555
 48        0.862   1.693   0.000   2.555
 49        0.862   1.693   0.000   2.555
 50        0.862   1.693   0.000   2.555
 51        0.862   1.693   0.000   2.555
 52        0.862   1.693   0.000   2.555
 53        0.862   1.693   0.000   2.555
 54        0.862   1.693   0.000   2.555
 55        0.862   1.693   0.000   2.555
 56        0.862   1.693   0.000   2.555
 57        0.862   1.693   0.000   2.555
 58        0.862   1.693   0.000   2.555
 59        0.862   1.693   0.000   2.555
 60        0.862   1.693   0.000   2.555
 61        0.866   1.782   0.000   2.648
 62        0.866   1.782   0.000   2.648
 63        0.866   1.782   0.000   2.648
 64        0.866   1.782   0.000   2.648
 65        0.866   1.782   0.000   2.648
 66        0.866   1.782   0.000   2.648
 67        0.866   1.782   0.000   2.648
 68        0.866   1.782   0.000   2.648
 69        0.866   1.782   0.000   2.648
 70        0.866   1.782   0.000   2.648
 71        0.866   1.782   0.000   2.648
 72        0.866   1.782   0.000   2.648
 73        0.866   1.782   0.000   2.648
 74        0.866   1.782   0.000   2.648
 75        0.866   1.782   0.000   2.648
 76        0.866   1.782   0.000   2.648
 77        0.866   1.782   0.000   2.648
 78        0.866   1.782   0.000   2.648
 79        0.866   1.782   0.000   2.648
 80        0.866   1.782   0.000   2.648
 81        0.866   1.782   0.000   2.648
 82        0.866   1.782   0.000   2.648
 83        0.866   1.782   0.000   2.648
 84        0.866   1.782   0.000   2.648
 85        0.876   1.760   0.000   2.636
 86        0.876   1.760   0.000   2.636
 87        0.876   1.760   0.000   2.636
 88        0.876   1.760   0.000   2.636
 89        0.876   1.760   0.000   2.636
 90        0.876   1.760   0.000   2.636
 91        0.876   1.760   0.000   2.636
 92        0.876   1.760   0.000   2.636
 93        0.876   1.760   0.000   2.636
 94        0.876   1.760   0.000   2.636
 95        0.876   1.760   0.000   2.636
 96        0.876   1.760   0.000   2.636
 97        0.876   1.760   0.000   2.636
 98        0.876   1.760   0.000   2.636
 99        0.876   1.760   0.000   2.636
100        0.876   1.760   0.000   2.636
101        0.876   1.760   0.000   2.636
102        0.876   1.760   0.000   2.636
103        0.876   1.760   0.000   2.636
104        0.876   1.760   0.000   2.636
105        0.876   1.760   0.000   2.636
106        0.876   1.760   0.000   2.636
107        0.876   1.760   0.000   2.636
108        0.876   1.760   0.000   2.636
109        1.572   3.560   0.000   5.132
110        1.572   3.560   0.000   5.132
111        1.572   3.560   0.000   5.132
112        1.572   3.560   0.000   5.132
113        1.572   3.560   0.000   5.132
114        1.572   3.560   0.000   5.132
115        1.572   3.560   0.000   5.132
116        1.572   3.560   0.000   5.132
117        1.572   3.560   0.000   5.132
118        1.572   3.560   0.000   5.132
119        1.572   3.560   0.000   5.132
120        1.572   3.560   0.000   5.132
121        1.572   3.560   0.000   5.132
122        1.572   3.560   0.000   5.132
123        1.572   3.560   0.000   5.132
124        1.572   3.560   0.000   5.132
125        1.572   3.560   0.000   5.132
126        1.572   3.560   0.000   5.132
127        1.572   3.560   0.000   5.132
128        1.572   3.560   0.000   5.132
129        1.572   3.560   0.000   5.132
130        1.572   3.560   0.000   5.132
131        1.572   3.560   0.000   5.132
132        1.572   3.560   0.000   5.132
133        1.572   3.560   0.000   5.132
134        1.572   3.560   0.000   5.132
135        1.572   3.560   0.000   5.132
136        1.572   3.560   0.000   5.132
137        1.572   3.560   0.000   5.132
138        1.572   3.560   0.000   5.132
139        1.572   3.560   0.000   5.132
140        1.572   3.560   0.000   5.132
141        1.572   3.560   0.000   5.132
142        1.572   3.560   0.000   5.132
143        1.572   3.560   0.000   5.132
144        1.572   3.560   0.000   5.132
145        1.572   3.560   0.000   5.132
146        1.572   3.560   0.000   5.132
147        1.572   3.560   0.000   5.132
148        1.572   3.560   0.000   5.132
149        1.572   3.560   0.000   5.132
150        1.572   3.560   0.000   5.132
151        1.572   3.560   0.000   5.132
152        1.572   3.560   0.000   5.132
153        1.572   3.560   0.000   5.132
154        1.572   3.560   0.000   5.132
155        1.572   3.560   0.000   5.132
156        1.572   3.560   0.000   5.132
------------------------------------------------
tot      158.514 302.270 118.502 579.286
 
    FORLOC:  cpu time    0.1742: real time    0.1743
    FORNL :  cpu time    3.2243: real time    3.2288
    STRESS:  cpu time    3.9379: real time    3.9414
    FORCOR:  cpu time    0.4951: real time    0.4959
    OFIELD:  cpu time    0.0008: real time    0.0025

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

         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)   -9.09809

 E6    (eV) :    -6.2634
 E8    (eV) :    -2.8347
 % E8        : 31.16
    FORVDW:  cpu time    1.2140: real time    1.4096

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   657.91371   657.91371   657.91371
  Ewald   10566.24601 10566.20097 10566.16879     0.02653     0.01294    -0.02262
  Hartree 26189.13465 26189.10633 26189.06975     0.00835     0.01075    -0.01691
  E(xc)   -3463.06898 -3463.06907 -3463.06906     0.00006     0.00001    -0.00002
  Local  -44709.37418-44709.31484-44709.24127    -0.03092    -0.02334     0.03852
  n-local -1873.67564 -1873.67633 -1873.67641    -0.00061    -0.00018     0.00002
  augment   762.86138   762.86570   762.86634     0.00166     0.00001     0.00002
  Kinetic 11875.07898 11875.08843 11875.08562    -0.00117     0.00011     0.00092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.21847    -5.21846    -5.21846    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10253    -0.10355    -0.10099     0.00389     0.00030    -0.00007
  in kB      -0.03433    -0.03467    -0.03381     0.00130     0.00010    -0.00002
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4785.20
      direct lattice vectors                 reciprocal lattice vectors
   -16.380838221  0.000021128 -9.457468407    -0.030523496 -0.021583430 -0.052868271
   -16.380838836  0.000019365  9.457469465    -0.030523493 -0.021583421  0.052868265
   -10.920578446 15.443990494 -0.000001085     0.000000080  0.064750161  0.000000006

  length of vectors
    18.914956238 18.914957300 18.914964340     0.064750153  0.064750143  0.064750161


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.787E+03 -.253E-02 -.454E+03   0.782E+03 0.283E-02 0.451E+03   0.491E+01 -.386E-03 0.284E+01
   0.787E+03 -.337E-02 0.454E+03   -.782E+03 0.256E-02 -.451E+03   -.491E+01 0.751E-03 -.284E+01
   -.262E+03 -.742E+03 0.454E+03   0.261E+03 0.737E+03 -.451E+03   0.164E+01 0.463E+01 -.284E+01
   0.262E+03 0.742E+03 -.454E+03   -.261E+03 -.737E+03 0.451E+03   -.164E+01 -.463E+01 0.284E+01
   -.262E+03 -.742E+03 -.454E+03   0.261E+03 0.737E+03 0.451E+03   0.164E+01 0.463E+01 0.284E+01
   0.262E+03 0.742E+03 0.454E+03   -.261E+03 -.737E+03 -.451E+03   -.164E+01 -.463E+01 -.284E+01
   -.388E-02 -.321E-02 -.908E+03   0.389E-02 0.296E-02 0.903E+03   0.531E-04 0.199E-03 0.567E+01
   -.233E-02 -.329E-02 0.908E+03   0.234E-02 0.300E-02 -.903E+03   0.391E-04 0.231E-03 -.567E+01
   -.787E+03 -.592E-02 0.454E+03   0.782E+03 0.597E-02 -.451E+03   0.491E+01 -.128E-03 -.284E+01
   0.787E+03 -.459E-02 -.454E+03   -.782E+03 0.391E-02 0.451E+03   -.491E+01 0.650E-03 0.284E+01
   -.525E+03 0.742E+03 -.116E-02   0.521E+03 -.737E+03 0.122E-02   0.328E+01 -.463E+01 -.315E-04
   0.524E+03 -.742E+03 -.126E-02   -.521E+03 0.737E+03 0.112E-02   -.327E+01 0.463E+01 0.134E-03
   -.476E+02 -.337E+02 -.645E+02   0.517E+02 0.365E+02 0.678E+02   -.407E+01 -.288E+01 -.335E+01
   0.476E+02 0.337E+02 0.645E+02   -.517E+02 -.365E+02 -.678E+02   0.407E+01 0.288E+01 0.335E+01
   0.849E+02 -.190E+02 0.152E-03   -.909E+02 0.188E+02 -.177E-03   0.600E+01 0.139E+00 -.126E-05
   -.849E+02 0.190E+02 0.155E-03   0.909E+02 -.188E+02 -.152E-03   -.600E+01 -.139E+00 0.114E-05
   0.104E+02 0.863E+02 0.468E-05   -.125E+02 -.919E+02 -.238E-05   0.213E+01 0.561E+01 0.192E-05
   -.104E+02 -.863E+02 0.589E-04   0.125E+02 0.919E+02 -.578E-04   -.213E+01 -.561E+01 0.202E-05
   -.476E+02 -.337E+02 0.645E+02   0.517E+02 0.365E+02 -.678E+02   -.407E+01 -.288E+01 0.335E+01
   0.476E+02 0.337E+02 -.645E+02   -.517E+02 -.365E+02 0.678E+02   0.407E+01 0.288E+01 -.335E+01
   -.320E+02 -.337E+02 -.735E+02   0.329E+02 0.365E+02 0.787E+02   -.869E+00 -.288E+01 -.520E+01
   0.321E+02 0.337E+02 0.735E+02   -.329E+02 -.365E+02 -.787E+02   0.870E+00 0.288E+01 0.520E+01
   -.424E+02 -.190E+02 -.735E+02   0.454E+02 0.188E+02 0.787E+02   -.300E+01 0.139E+00 -.520E+01
   0.424E+02 0.190E+02 0.735E+02   -.454E+02 -.188E+02 -.787E+02   0.300E+01 -.139E+00 0.520E+01
   0.797E+02 -.337E+02 -.899E+01   -.846E+02 0.365E+02 0.108E+02   0.494E+01 -.288E+01 -.185E+01
   -.797E+02 0.337E+02 0.899E+01   0.846E+02 -.365E+02 -.108E+02   -.494E+01 0.288E+01 0.185E+01
   -.321E+02 -.337E+02 0.735E+02   0.329E+02 0.365E+02 -.787E+02   -.869E+00 -.288E+01 0.520E+01
   0.321E+02 0.337E+02 -.735E+02   -.329E+02 -.365E+02 0.787E+02   0.870E+00 0.288E+01 -.520E+01
   -.519E+01 0.863E+02 0.899E+01   0.626E+01 -.919E+02 -.108E+02   -.107E+01 0.561E+01 0.185E+01
   0.519E+01 -.863E+02 -.899E+01   -.626E+01 0.919E+02 0.108E+02   0.107E+01 -.561E+01 -.185E+01
   0.797E+02 -.337E+02 0.899E+01   -.846E+02 0.365E+02 -.108E+02   0.494E+01 -.288E+01 0.185E+01
   -.797E+02 0.337E+02 -.899E+01   0.846E+02 -.365E+02 0.108E+02   -.494E+01 0.288E+01 -.185E+01
   -.424E+02 -.190E+02 0.735E+02   0.454E+02 0.188E+02 -.787E+02   -.300E+01 0.139E+00 0.520E+01
   0.424E+02 0.190E+02 -.735E+02   -.454E+02 -.188E+02 0.787E+02   0.300E+01 -.139E+00 -.520E+01
   -.519E+01 0.863E+02 -.899E+01   0.626E+01 -.919E+02 0.108E+02   -.107E+01 0.561E+01 -.185E+01
   0.519E+01 -.863E+02 0.899E+01   -.626E+01 0.919E+02 -.108E+02   0.107E+01 -.561E+01 0.185E+01
   0.127E+02 0.214E+03 -.219E+02   -.120E+02 -.219E+03 0.208E+02   -.659E+00 0.536E+01 0.114E+01
   -.127E+02 -.214E+03 0.219E+02   0.120E+02 0.219E+03 -.208E+02   0.659E+00 -.536E+01 -.114E+01
   -.966E+02 -.952E+02 0.167E+03   0.994E+02 0.957E+02 -.172E+03   -.275E+01 -.545E+00 0.476E+01
   0.966E+02 0.952E+02 -.167E+03   -.994E+02 -.957E+02 0.172E+03   0.275E+01 0.545E+00 -.476E+01
   -.122E+03 -.594E+02 -.167E+03   0.123E+03 0.618E+02 0.172E+03   -.143E+01 -.241E+01 -.476E+01
   0.122E+03 0.594E+02 0.167E+03   -.123E+03 -.618E+02 -.172E+03   0.143E+01 0.241E+01 0.476E+01
   0.206E+03 -.594E+02 0.219E+02   -.211E+03 0.618E+02 -.208E+02   0.484E+01 -.241E+01 -.114E+01
   -.206E+03 0.594E+02 -.219E+02   0.211E+03 -.618E+02 0.207E+02   -.484E+01 0.241E+01 0.114E+01
   -.122E+03 -.594E+02 0.167E+03   0.123E+03 0.618E+02 -.172E+03   -.143E+01 -.241E+01 0.476E+01
   0.122E+03 0.594E+02 -.167E+03   -.123E+03 -.618E+02 0.172E+03   0.143E+01 0.241E+01 -.476E+01
   0.193E+03 -.952E+02 -.920E-04   -.199E+03 0.957E+02 0.878E-04   0.550E+01 -.545E+00 0.103E-04
   -.193E+03 0.952E+02 -.475E-03   0.199E+03 -.957E+02 0.515E-03   -.550E+01 0.545E+00 -.603E-05
   0.127E+02 0.214E+03 0.219E+02   -.120E+02 -.219E+03 -.208E+02   -.659E+00 0.536E+01 -.114E+01
   -.127E+02 -.214E+03 -.219E+02   0.120E+02 0.219E+03 0.208E+02   0.659E+00 -.536E+01 0.114E+01
   -.253E+02 0.214E+03 0.567E-03   0.240E+02 -.219E+03 -.639E-03   0.132E+01 0.536E+01 0.962E-05
   0.253E+02 -.214E+03 -.111E-02   -.240E+02 0.219E+03 0.121E-02   -.132E+01 -.536E+01 -.222E-04
   0.206E+03 -.594E+02 -.219E+02   -.211E+03 0.618E+02 0.208E+02   0.484E+01 -.241E+01 0.114E+01
   -.206E+03 0.594E+02 0.219E+02   0.211E+03 -.618E+02 -.207E+02   -.484E+01 0.241E+01 -.114E+01
   -.840E+02 -.594E+02 -.189E+03   0.874E+02 0.618E+02 0.193E+03   -.341E+01 -.241E+01 -.362E+01
   0.840E+02 0.594E+02 0.189E+03   -.874E+02 -.618E+02 -.193E+03   0.341E+01 0.241E+01 0.362E+01
   -.966E+02 -.952E+02 -.167E+03   0.994E+02 0.957E+02 0.172E+03   -.275E+01 -.545E+00 -.476E+01
   0.966E+02 0.952E+02 0.167E+03   -.994E+02 -.957E+02 -.172E+03   0.275E+01 0.545E+00 0.476E+01
   -.840E+02 -.594E+02 0.189E+03   0.874E+02 0.618E+02 -.193E+03   -.341E+01 -.241E+01 0.362E+01
   0.840E+02 0.594E+02 -.189E+03   -.874E+02 -.618E+02 0.193E+03   0.341E+01 0.241E+01 -.362E+01
   0.423E+02 0.468E+02 -.733E+02   -.424E+02 -.472E+02 0.734E+02   0.363E-01 0.420E+00 -.626E-01
   -.423E+02 -.468E+02 0.733E+02   0.424E+02 0.472E+02 -.734E+02   -.364E-01 -.421E+00 0.623E-01
   -.794E+01 -.954E+02 0.137E+02   0.812E+01 0.956E+02 -.141E+02   -.187E+00 -.208E+00 0.323E+00
   0.794E+01 0.954E+02 -.137E+02   -.812E+01 -.956E+02 0.141E+02   0.186E+00 0.208E+00 -.323E+00
   -.926E+02 0.243E+02 -.138E+02   0.929E+02 -.242E+02 0.141E+02   -.259E+00 -.108E+00 -.322E+00
   0.926E+02 -.243E+02 0.138E+02   -.929E+02 0.242E+02 -.141E+02   0.258E+00 0.105E+00 0.323E+00
   0.582E+02 0.243E+02 0.733E+02   -.586E+02 -.242E+02 -.734E+02   0.408E+00 -.107E+00 0.636E-01
   -.582E+02 -.243E+02 -.733E+02   0.586E+02 0.242E+02 0.734E+02   -.409E+00 0.104E+00 -.620E-01
   -.926E+02 0.243E+02 0.138E+02   0.929E+02 -.242E+02 -.141E+02   -.259E+00 -.108E+00 0.322E+00
   0.926E+02 -.243E+02 -.138E+02   -.929E+02 0.242E+02 0.141E+02   0.258E+00 0.105E+00 -.323E+00
   0.159E+02 -.954E+02 -.129E-02   -.162E+02 0.956E+02 0.142E-02   0.373E+00 -.208E+00 -.210E-04
   -.159E+02 0.954E+02 -.184E-03   0.162E+02 -.956E+02 0.221E-03   -.373E+00 0.208E+00 -.955E-05
   0.423E+02 0.468E+02 0.733E+02   -.424E+02 -.472E+02 -.734E+02   0.362E-01 0.420E+00 0.624E-01
   -.423E+02 -.468E+02 -.733E+02   0.424E+02 0.472E+02 0.734E+02   -.360E-01 -.421E+00 -.623E-01
   -.847E+02 0.468E+02 -.918E-03   0.847E+02 -.472E+02 0.111E-02   -.723E-01 0.420E+00 0.655E-04
   0.847E+02 -.468E+02 -.101E-02   -.847E+02 0.472E+02 0.122E-02   0.722E-01 -.421E+00 0.727E-04
   0.582E+02 0.243E+02 -.733E+02   -.586E+02 -.242E+02 0.734E+02   0.408E+00 -.107E+00 -.636E-01
   -.582E+02 -.243E+02 0.733E+02   0.586E+02 0.242E+02 -.734E+02   -.409E+00 0.105E+00 0.622E-01
   0.344E+02 0.243E+02 -.871E+02   -.342E+02 -.242E+02 0.875E+02   -.149E+00 -.107E+00 -.385E+00
   -.344E+02 -.243E+02 0.871E+02   0.342E+02 0.242E+02 -.875E+02   0.150E+00 0.105E+00 0.385E+00
   -.794E+01 -.954E+02 -.137E+02   0.812E+01 0.956E+02 0.141E+02   -.187E+00 -.208E+00 -.323E+00
   0.794E+01 0.954E+02 0.137E+02   -.812E+01 -.956E+02 -.141E+02   0.186E+00 0.208E+00 0.323E+00
   0.344E+02 0.243E+02 0.871E+02   -.342E+02 -.242E+02 -.875E+02   -.149E+00 -.107E+00 0.385E+00
   -.344E+02 -.243E+02 -.871E+02   0.342E+02 0.242E+02 0.875E+02   0.150E+00 0.105E+00 -.385E+00
   -.503E+02 -.356E+02 -.152E+03   0.521E+02 0.368E+02 0.154E+03   -.176E+01 -.124E+01 -.138E+01
   0.503E+02 0.356E+02 0.152E+03   -.521E+02 -.368E+02 -.154E+03   0.176E+01 0.124E+01 0.138E+01
   0.138E+03 -.887E+02 0.139E-02   -.141E+03 0.886E+02 -.153E-02   0.256E+01 0.115E+00 -.124E-04
   -.138E+03 0.887E+02 0.124E-02   0.141E+03 -.886E+02 -.146E-02   -.256E+01 -.115E+00 -.642E-04
   -.376E+02 0.160E+03 -.603E-04   0.366E+02 -.162E+03 0.197E-04   0.961E+00 0.237E+01 0.163E-04
   0.376E+02 -.160E+03 0.270E-03   -.366E+02 0.162E+03 -.312E-03   -.960E+00 -.237E+01 0.232E-04
   -.503E+02 -.356E+02 0.152E+03   0.521E+02 0.368E+02 -.154E+03   -.176E+01 -.124E+01 0.138E+01
   0.503E+02 0.356E+02 -.152E+03   -.521E+02 -.368E+02 0.154E+03   0.176E+01 0.124E+01 -.138E+01
   -.107E+03 -.356E+02 -.120E+03   0.107E+03 0.368E+02 0.122E+03   -.318E+00 -.124E+01 -.221E+01
   0.107E+03 0.356E+02 0.120E+03   -.107E+03 -.368E+02 -.122E+03   0.318E+00 0.124E+01 0.221E+01
   -.691E+02 -.887E+02 -.120E+03   0.704E+02 0.886E+02 0.122E+03   -.128E+01 0.115E+00 -.221E+01
   0.691E+02 0.887E+02 0.120E+03   -.704E+02 -.886E+02 -.122E+03   0.128E+01 -.115E+00 0.221E+01
   0.157E+03 -.356E+02 0.325E+02   -.159E+03 0.368E+02 -.317E+02   0.208E+01 -.124E+01 -.832E+00
   -.157E+03 0.356E+02 -.325E+02   0.159E+03 -.368E+02 0.317E+02   -.208E+01 0.124E+01 0.832E+00
   -.107E+03 -.356E+02 0.120E+03   0.107E+03 0.368E+02 -.122E+03   -.318E+00 -.124E+01 0.221E+01
   0.107E+03 0.356E+02 -.120E+03   -.107E+03 -.368E+02 0.122E+03   0.318E+00 0.124E+01 -.222E+01
   0.188E+02 0.160E+03 -.325E+02   -.183E+02 -.162E+03 0.317E+02   -.481E+00 0.237E+01 0.833E+00
   -.188E+02 -.160E+03 0.325E+02   0.183E+02 0.162E+03 -.317E+02   0.480E+00 -.237E+01 -.832E+00
   0.157E+03 -.356E+02 -.325E+02   -.159E+03 0.368E+02 0.317E+02   0.208E+01 -.124E+01 0.832E+00
   -.157E+03 0.356E+02 0.325E+02   0.159E+03 -.368E+02 -.317E+02   -.208E+01 0.124E+01 -.832E+00
   -.691E+02 -.887E+02 0.120E+03   0.704E+02 0.886E+02 -.122E+03   -.128E+01 0.115E+00 0.221E+01
   0.691E+02 0.887E+02 -.120E+03   -.704E+02 -.886E+02 0.122E+03   0.128E+01 -.115E+00 -.221E+01
   0.188E+02 0.160E+03 0.325E+02   -.183E+02 -.162E+03 -.317E+02   -.481E+00 0.237E+01 -.833E+00
   -.188E+02 -.160E+03 -.325E+02   0.183E+02 0.162E+03 0.317E+02   0.480E+00 -.237E+01 0.832E+00
   -.350E+03 0.242E+03 -.253E+03   0.385E+03 -.234E+03 0.276E+03   -.351E+02 -.765E+01 -.233E+02
   0.350E+03 -.242E+03 0.253E+03   -.385E+03 0.234E+03 -.276E+03   0.351E+02 0.765E+01 0.233E+02
   -.265E+03 0.122E+03 -.400E+03   0.306E+03 -.122E+03 0.414E+03   -.405E+02 -.291E-01 -.140E+02
   0.265E+03 -.122E+03 0.400E+03   -.306E+03 0.122E+03 -.414E+03   0.405E+02 0.293E-01 0.140E+02
   0.269E+02 -.291E+03 0.400E+03   -.133E+02 0.329E+03 -.414E+03   -.135E+02 -.381E+02 0.140E+02
   -.268E+02 0.291E+03 -.400E+03   0.133E+02 -.329E+03 0.414E+03   0.135E+02 0.381E+02 -.140E+02
   0.112E+03 -.411E+03 0.253E+03   -.926E+02 0.441E+03 -.276E+03   -.189E+02 -.305E+02 0.233E+02
   -.112E+03 0.411E+03 -.253E+03   0.926E+02 -.441E+03 0.276E+03   0.189E+02 0.305E+02 -.233E+02
   -.275E+03 -.411E+03 -.299E+02   0.286E+03 0.441E+03 0.579E+02   -.108E+02 -.305E+02 -.280E+02
   0.275E+03 0.411E+03 0.299E+02   -.286E+03 -.441E+03 -.579E+02   0.108E+02 0.305E+02 0.280E+02
   0.213E+03 -.122E+03 -.430E+03   -.205E+03 0.122E+03 0.472E+03   -.810E+01 0.302E-01 -.421E+02
   -.213E+03 0.122E+03 0.430E+03   0.205E+03 -.122E+03 -.472E+03   0.810E+01 -.297E-01 0.421E+02
   0.394E+03 0.242E+03 -.177E+03   -.432E+03 -.234E+03 0.195E+03   0.378E+02 -.765E+01 -.187E+02
   -.394E+03 -.242E+03 0.177E+03   0.432E+03 0.234E+03 -.195E+03   -.378E+02 0.765E+01 0.187E+02
   0.441E+02 -.242E+03 -.430E+03   -.468E+02 0.234E+03 0.472E+03   0.267E+01 0.765E+01 -.421E+02
   -.441E+02 0.242E+03 0.430E+03   0.468E+02 -.234E+03 -.472E+03   -.267E+01 -.765E+01 0.421E+02
   -.360E+03 -.291E+03 -.177E+03   0.365E+03 0.329E+03 0.195E+03   -.537E+01 -.381E+02 -.187E+02
   0.359E+03 0.291E+03 0.177E+03   -.365E+03 -.329E+03 -.195E+03   0.537E+01 0.381E+02 0.187E+02
   -.163E+03 0.411E+03 0.223E+03   0.193E+03 -.441E+03 -.218E+03   -.297E+02 0.305E+02 -.470E+01
   0.163E+03 -.411E+03 -.223E+03   -.193E+03 0.441E+03 0.218E+03   0.297E+02 -.305E+02 0.470E+01
   0.479E+03 0.122E+03 -.299E+02   -.511E+03 -.122E+03 0.579E+02   0.324E+02 -.309E-01 -.280E+02
   -.479E+03 -.122E+03 0.299E+02   0.511E+03 0.122E+03 -.579E+02   -.324E+02 0.316E-01 0.280E+02
   -.333E+03 0.291E+03 0.223E+03   0.352E+03 -.329E+03 -.218E+03   -.189E+02 0.381E+02 -.470E+01
   0.333E+03 -.291E+03 -.223E+03   -.352E+03 0.329E+03 0.218E+03   0.189E+02 -.381E+02 0.470E+01
   -.479E+03 -.122E+03 -.299E+02   0.511E+03 0.122E+03 0.579E+02   -.324E+02 0.304E-01 -.280E+02
   0.479E+03 0.122E+03 0.299E+02   -.511E+03 -.122E+03 -.579E+02   0.324E+02 -.304E-01 0.280E+02
   -.394E+03 -.242E+03 -.177E+03   0.432E+03 0.234E+03 0.195E+03   -.378E+02 0.765E+01 -.187E+02
   0.394E+03 0.242E+03 0.177E+03   -.432E+03 -.234E+03 -.195E+03   0.378E+02 -.765E+01 0.187E+02
   0.275E+03 0.411E+03 -.299E+02   -.286E+03 -.441E+03 0.579E+02   0.108E+02 0.305E+02 -.280E+02
   -.275E+03 -.411E+03 0.299E+02   0.286E+03 0.441E+03 -.579E+02   -.108E+02 -.305E+02 0.280E+02
   0.359E+03 0.291E+03 -.177E+03   -.365E+03 -.329E+03 0.195E+03   0.537E+01 0.381E+02 -.187E+02
   -.360E+03 -.291E+03 0.177E+03   0.365E+03 0.329E+03 -.195E+03   -.537E+01 -.381E+02 0.187E+02
   -.441E+02 0.242E+03 -.430E+03   0.468E+02 -.234E+03 0.472E+03   -.267E+01 -.765E+01 -.421E+02
   0.441E+02 -.242E+03 0.430E+03   -.468E+02 0.234E+03 -.472E+03   0.267E+01 0.765E+01 0.421E+02
   0.112E+03 -.411E+03 -.253E+03   -.926E+02 0.441E+03 0.276E+03   -.189E+02 -.305E+02 -.233E+02
   -.112E+03 0.411E+03 0.253E+03   0.926E+02 -.441E+03 -.276E+03   0.189E+02 0.305E+02 0.233E+02
   0.163E+03 -.411E+03 0.223E+03   -.193E+03 0.441E+03 -.218E+03   0.297E+02 -.305E+02 -.470E+01
   -.163E+03 0.411E+03 -.223E+03   0.193E+03 -.441E+03 0.218E+03   -.297E+02 0.305E+02 0.470E+01
   0.269E+02 -.291E+03 -.400E+03   -.133E+02 0.329E+03 0.414E+03   -.135E+02 -.381E+02 -.140E+02
   -.268E+02 0.291E+03 0.400E+03   0.133E+02 -.329E+03 -.414E+03   0.135E+02 0.381E+02 0.140E+02
   -.213E+03 0.122E+03 -.430E+03   0.205E+03 -.122E+03 0.472E+03   0.810E+01 -.296E-01 -.421E+02
   0.213E+03 -.122E+03 0.430E+03   -.205E+03 0.122E+03 -.472E+03   -.810E+01 0.297E-01 0.421E+02
   -.265E+03 0.122E+03 0.400E+03   0.306E+03 -.122E+03 -.414E+03   -.405E+02 -.302E-01 0.140E+02
   0.265E+03 -.122E+03 -.400E+03   -.306E+03 0.122E+03 0.414E+03   0.405E+02 0.298E-01 -.140E+02
   0.333E+03 -.291E+03 0.223E+03   -.352E+03 0.329E+03 -.218E+03   0.189E+02 -.381E+02 -.470E+01
   -.333E+03 0.291E+03 -.223E+03   0.352E+03 -.329E+03 0.218E+03   -.189E+02 0.381E+02 0.470E+01
   -.350E+03 0.242E+03 0.253E+03   0.385E+03 -.234E+03 -.276E+03   -.351E+02 -.765E+01 0.233E+02
   0.350E+03 -.242E+03 -.253E+03   -.385E+03 0.234E+03 0.276E+03   0.351E+02 0.765E+01 -.233E+02
 -----------------------------------------------------------------------------------------------
   -.191E-02 -.436E-01 0.117E-02   0.114E-11 -.119E-11 0.512E-12   0.190E-02 0.437E-01 -.116E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -28.92130      7.72203     -4.08771         0.001468     -0.000074      0.000703
    -14.76096      7.72198      4.08771        -0.001410     -0.000074     -0.000751
    -24.20117      1.04677      4.08773         0.000545      0.001564     -0.000906
    -19.48108     14.39724     -4.08774        -0.000441     -0.001134      0.000671
    -24.20118      1.04677     -4.08773         0.000640      0.001558      0.000904
    -19.48108     14.39724      4.08773        -0.000466     -0.001170     -0.000579
    -21.84113      7.72200     -8.17546         0.000062     -0.000053      0.001656
    -21.84113      7.72200      8.17546         0.000049     -0.000053     -0.001655
    -28.92130      7.72203      4.08771         0.001436     -0.000064     -0.000827
    -14.76095      7.72198     -4.08771        -0.001470     -0.000044      0.000742
    -26.56127     14.39723      0.00000         0.000834     -0.001048      0.000028
    -17.12099      1.04679      0.00000        -0.001130      0.001431     -0.000002
    -11.30661      3.58802      4.97514        -0.001758     -0.001130     -0.010697
    -32.37562     11.85601     -4.97513         0.001146      0.000831      0.010325
    -13.40690      8.19617     -0.00000         0.007463     -0.007543     -0.000026
    -30.27535      7.24784     -0.00000        -0.007775      0.007524      0.000005
     -7.66209      0.07181      0.00000        -0.004808      0.009330      0.000004
    -36.02016     15.37225      0.00000         0.004340     -0.010344      0.000003
    -11.30661      3.58802     -4.97514        -0.001764     -0.001114      0.010686
    -32.37562     11.85601      4.97513         0.001131      0.000864     -0.010322
     -6.41893      3.58802      2.15324        -0.008395     -0.001212     -0.006965
    -37.26332     11.85602     -2.15322         0.008401      0.001002      0.006512
     -9.67739      8.19616      2.15323        -0.004043     -0.007514     -0.006870
    -34.00486      7.24785     -2.15323         0.003918      0.007512      0.006756
    -15.03614      3.58803     -2.82191         0.010448     -0.001312      0.003693
    -28.64614     11.85600      2.82192        -0.009739      0.000970     -0.004045
     -6.41892      3.58802     -2.15324        -0.008462     -0.001348      0.007255
    -37.26332     11.85602      2.15322         0.008367      0.000892     -0.006257
    -12.54980      0.07183      2.82192         0.002418      0.009229     -0.004222
    -31.13247     15.37224     -2.82190        -0.002046     -0.010766      0.003629
    -15.03615      3.58803      2.82192         0.010600     -0.001399     -0.003681
    -28.64614     11.85600     -2.82191        -0.009813      0.001014      0.003997
     -9.67740      8.19616     -2.15323        -0.003793     -0.007521      0.006624
    -34.00486      7.24785      2.15323         0.003942      0.007503     -0.006750
    -12.54980      0.07183     -2.82192         0.002411      0.009223      0.004225
    -31.13247     15.37224      2.82190        -0.002023     -0.010754     -0.003644
    -13.40765      5.16938      4.30777         0.005446      0.008897     -0.010551
    -30.27462     10.27463     -4.30777        -0.004923     -0.008589      0.010954
    -12.36637      8.11456      2.50420        -0.001714     -0.014060      0.004068
    -31.31589      7.32945     -2.50421         0.002356      0.014034     -0.003432
     -7.39221      1.08002     -2.50418        -0.012333      0.006497     -0.006627
    -36.29005     14.36396      2.50419         0.014940      0.001089      0.002646
    -10.51605      1.08003     -4.30773         0.011946      0.005672      0.007821
    -33.16622     14.36395      4.30774        -0.009276      0.001985     -0.012164
     -7.39221      1.08002      2.50418        -0.012350      0.006441      0.006580
    -36.29005     14.36396     -2.50419         0.015035      0.001293     -0.002781
     -8.02896      8.11456     -0.00000         0.004233     -0.014113      0.000006
    -35.65329      7.32945     -0.00000        -0.004286      0.014039      0.000034
    -13.40764      5.16939     -4.30777         0.005604      0.008592      0.010743
    -30.27461     10.27463      4.30777        -0.005476     -0.008533     -0.010926
     -5.94640      5.16937      0.00000        -0.011660      0.008767     -0.000061
    -37.73586     10.27464     -0.00000         0.011894     -0.008497      0.000080
    -10.51605      1.08004      4.30773         0.011892      0.005150     -0.007892
    -33.16622     14.36395     -4.30774        -0.009475      0.002028      0.012071
    -14.85343      1.08003      1.80355         0.000677      0.006132     -0.014047
    -28.82881     14.36397     -1.80355        -0.005168      0.000870      0.014297
    -12.36636      8.11456     -2.50421        -0.002337     -0.014217     -0.003369
    -31.31589      7.32944      2.50420         0.002427      0.014381      0.003759
    -14.85343      1.08003     -1.80355         0.000572      0.006191      0.014053
    -28.82881     14.36397      1.80355        -0.005121      0.000547     -0.014200
    -13.20739      3.72871      3.96090         0.005260     -0.000505     -0.008351
    -30.47487     11.71534     -3.96088        -0.005378     -0.001177      0.007748
    -11.62046      8.21717      1.21226         0.000691     -0.009141     -0.002510
    -32.06179      7.22684     -1.21226        -0.001267      0.009134      0.002241
     -7.04680      1.74912     -1.21229        -0.009475      0.001148      0.004992
    -36.63542     13.69500      1.21225         0.007058     -0.007763     -0.002052
    -11.80756      1.74912     -3.96091         0.000292      0.001925      0.010435
    -31.87467     13.69500      3.96086        -0.001966     -0.008392     -0.006864
     -7.04680      1.74912      1.21229        -0.009456      0.001184     -0.004884
    -36.63542     13.69500     -1.21225         0.007097     -0.007662      0.002169
     -9.52077      8.21717     -0.00000        -0.002692     -0.009114      0.000107
    -34.16148      7.22684     -0.00000         0.002555      0.009130      0.000028
    -13.20738      3.72871     -3.96089         0.005028     -0.000193      0.008178
    -30.47488     11.71534      3.96088        -0.004835     -0.001215     -0.007909
     -6.34691      3.72870      0.00000        -0.009831     -0.000485      0.000255
    -37.33533     11.71535     -0.00000         0.009396     -0.001180      0.000278
    -11.80757      1.74912      3.96091         0.000769      0.002021     -0.010273
    -31.87467     13.69499     -3.96087        -0.001874     -0.007673      0.007294
    -13.90732      1.74912      2.74863         0.008741      0.001878     -0.005730
    -29.77497     13.69499     -2.74862        -0.005908     -0.007367      0.005011
    -11.62045      8.21717     -1.21226         0.000406     -0.009114      0.002462
    -32.06179      7.22685      1.21225        -0.001380      0.008931     -0.001853
    -13.90732      1.74912     -2.74863         0.008768      0.001848      0.005708
    -29.77497     13.69499      2.74862        -0.005821     -0.007501     -0.004996
    -12.04342      3.06703      4.36679         0.009913      0.008673     -0.002658
    -31.63884     12.37699     -4.36678        -0.009628     -0.004955      0.004120
    -12.31888      8.22045      0.00000        -0.007329     -0.009773     -0.000159
    -31.36338      7.22356      0.00000         0.008272      0.009847     -0.000285
     -7.27655      1.08951     -0.00000        -0.010537     -0.001330     -0.000025
    -36.40573     14.35452     -0.00000         0.012755      0.006576     -0.000019
    -12.04342      3.06703     -4.36679         0.010197      0.008532      0.002667
    -31.63884     12.37699      4.36678        -0.009858     -0.004585     -0.004215
     -6.57737      3.06702      1.21097        -0.007284      0.008925      0.007553
    -37.10487     12.37700     -1.21096         0.008492     -0.004954     -0.007196
    -10.22142      8.22045      1.21097         0.004818     -0.009839      0.007125
    -33.46084      7.22356     -1.21097        -0.004150      0.009839     -0.007132
    -14.14088      3.06703     -3.15583        -0.003311      0.008809      0.010337
    -29.54138     12.37699      3.15582         0.002038     -0.005019     -0.010925
     -6.57737      3.06702     -1.21096        -0.007226      0.008985     -0.008201
    -37.10487     12.37700      1.21097         0.008501     -0.004903      0.006576
    -12.74257      1.08953      3.15580         0.005324     -0.001975     -0.009242
    -30.93967     14.35450     -3.15582        -0.006421      0.007061      0.011121
    -14.14088      3.06703      3.15583        -0.003546      0.008842     -0.010309
    -29.54138     12.37699     -3.15582         0.002294     -0.005097      0.011050
    -10.22141      8.22045     -1.21097         0.004371     -0.009826     -0.006998
    -33.46084      7.22356      1.21097        -0.004201      0.009892      0.007014
    -12.74257      1.08953     -3.15580         0.005518     -0.001888      0.009127
    -30.93967     14.35450      3.15582        -0.006333      0.007281     -0.011305
    -28.87288      5.73547     -4.45920         0.000535      0.005755     -0.006942
    -14.80939      9.70854      4.45920        -0.000398     -0.005478      0.007087
    -30.03996      7.38595     -2.43777        -0.001706      0.007874     -0.004272
    -13.64229      8.05806      2.43777         0.001170     -0.007878      0.004151
    -24.89088      0.10413      2.43778         0.006244     -0.005801      0.004189
    -18.79134     15.33994     -2.43775        -0.008043      0.001452     -0.004271
    -26.05795      1.75461      4.45919         0.003645     -0.002538      0.008524
    -17.62424     13.68941     -4.45923        -0.007167      0.000115     -0.005941
    -23.59448      1.75461     -5.88147        -0.009252     -0.002711     -0.001242
    -20.08778     13.68940      5.88155         0.008824      0.000659     -0.002838
    -23.82937      8.05806     -8.31927         0.002946     -0.007887     -0.003350
    -19.85288      7.38594      8.31927        -0.003024      0.007938      0.003332
    -14.46346      5.73544     -3.86007         0.006284      0.005569      0.003651
    -29.21879      9.70856      3.86007        -0.006703     -0.005009     -0.003529
    -21.49522      9.70855     -8.31927         0.006419     -0.005322     -0.003456
    -22.18704      5.73545      8.31927        -0.006352      0.005776      0.003162
    -22.42742      0.10414     -3.86006        -0.006590     -0.006722      0.003121
    -21.25488     15.33994      3.86007         0.007583      0.002338     -0.004640
    -27.81138     13.68943     -1.42233        -0.002047      0.000568      0.008973
    -15.87094      1.75460      1.42229         0.005864     -0.002696     -0.007278
    -15.63054      7.38595     -5.88150         0.004505      0.007734      0.000779
    -28.05171      8.05804      5.88150        -0.004315     -0.007714     -0.001094
    -25.47720     15.33995     -1.42232         0.000293      0.001668      0.009054
    -18.20505      0.10413      1.42228         0.000518     -0.005682     -0.007549
    -28.05171      8.05806     -5.88150        -0.004594     -0.007837      0.000738
    -15.63055      7.38595      5.88150         0.004483      0.007865     -0.001041
    -29.21879      9.70856     -3.86008        -0.006918     -0.004951      0.003558
    -14.46347      5.73544      3.86008         0.006234      0.005512     -0.003804
    -20.08778     13.68941     -5.88155         0.008742      0.000436      0.002963
    -23.59448      1.75461      5.88147        -0.009254     -0.002768      0.001343
    -21.25488     15.33994     -3.86007         0.007635      0.001949      0.004732
    -22.42741      0.10414      3.86007        -0.006742     -0.006430     -0.003214
    -22.18704      5.73545     -8.31927        -0.006335      0.005804     -0.003096
    -21.49521      9.70855      8.31927         0.006386     -0.005412      0.003352
    -26.05795      1.75461     -4.45918         0.003527     -0.002417     -0.008613
    -17.62424     13.68941      4.45922        -0.007074      0.000203      0.006044
    -15.87094      1.75460     -1.42229         0.005874     -0.002632      0.007269
    -27.81138     13.68943      1.42233        -0.001967      0.000515     -0.008981
    -24.89088      0.10414     -2.43778         0.006022     -0.006315     -0.004185
    -18.79134     15.33994      2.43775        -0.008041      0.001449      0.004193
    -19.85288      7.38594     -8.31927        -0.003003      0.007941     -0.003373
    -23.82937      8.05807      8.31927         0.002947     -0.007897      0.003376
    -30.03996      7.38596      2.43776        -0.001701      0.007753      0.004272
    -13.64229      8.05805     -2.43777         0.001672     -0.007755     -0.004201
    -18.20505      0.10414     -1.42228         0.000608     -0.006120      0.007427
    -25.47719     15.33995      1.42232         0.000167      0.001743     -0.009083
    -28.87286      5.73548      4.45921         0.000275      0.005625      0.007000
    -14.80939      9.70854     -4.45921        -0.000210     -0.005473     -0.007085
 -----------------------------------------------------------------------------------
    total drift:                               -0.000018      0.000048      0.000008


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1097.78721580 eV

  energy  without entropy=    -1097.78721580  energy(sigma->0) =    -1097.78721580
 


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


    POTLOK:  cpu time    0.4712: real time    0.4726


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


 stress matrix after NEB project (eV)
     -0.10253      0.00389     -0.00007
      0.00389     -0.10355      0.00030
     -0.00007      0.00030     -0.10099
  FORCES: max atom, RMS     0.015479    0.010992
  FORCE total and by dimension    0.137288    0.015035
  Stress total and by dimension    0.177388    0.103553
 writing wavefunctions
     LOOP+:  cpu time   48.3601: real time   48.7380
    4ORBIT:  cpu time    0.0000: real time    0.0001
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.440   0.382   9.875  10.697
  2        0.440   0.382   9.875  10.697
  3        0.440   0.382   9.875  10.697
  4        0.440   0.382   9.875  10.697
  5        0.440   0.382   9.875  10.697
  6        0.440   0.382   9.875  10.697
  7        0.440   0.382   9.875  10.697
  8        0.440   0.382   9.875  10.697
  9        0.440   0.382   9.875  10.697
 10        0.440   0.382   9.875  10.697
 11        0.440   0.382   9.875  10.697
 12        0.440   0.382   9.875  10.697
 13        0.637   0.048   0.000   0.686
 14        0.637   0.049   0.000   0.686
 15        0.637   0.048   0.000   0.686
 16        0.637   0.048   0.000   0.686
 17        0.637   0.049   0.000   0.686
 18        0.637   0.048   0.000   0.686
 19        0.637   0.048   0.000   0.686
 20        0.637   0.049   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   0.049   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   0.049   0.000   0.686
 36        0.637   0.048   0.000   0.686
 37        0.862   1.693   0.000   2.555
 38        0.862   1.693   0.000   2.555
 39        0.862   1.693   0.000   2.555
 40        0.862   1.693   0.000   2.555
 41        0.862   1.693   0.000   2.555
 42        0.862   1.693   0.000   2.555
 43        0.862   1.693   0.000   2.555
 44        0.862   1.693   0.000   2.555
 45        0.862   1.693   0.000   2.555
 46        0.862   1.693   0.000   2.555
 47        0.862   1.693   0.000   2.555
 48        0.862   1.693   0.000   2.555
 49        0.862   1.693   0.000   2.555
 50        0.862   1.693   0.000   2.555
 51        0.862   1.693   0.000   2.555
 52        0.862   1.693   0.000   2.555
 53        0.862   1.693   0.000   2.555
 54        0.862   1.693   0.000   2.555
 55        0.862   1.693   0.000   2.555
 56        0.862   1.693   0.000   2.555
 57        0.862   1.693   0.000   2.555
 58        0.862   1.693   0.000   2.555
 59        0.862   1.693   0.000   2.555
 60        0.862   1.693   0.000   2.555
 61        0.866   1.782   0.000   2.648
 62        0.866   1.782   0.000   2.648
 63        0.866   1.782   0.000   2.648
 64        0.866   1.782   0.000   2.648
 65        0.866   1.782   0.000   2.648
 66        0.866   1.782   0.000   2.648
 67        0.866   1.782   0.000   2.648
 68        0.866   1.782   0.000   2.648
 69        0.866   1.782   0.000   2.648
 70        0.866   1.782   0.000   2.648
 71        0.866   1.782   0.000   2.648
 72        0.866   1.782   0.000   2.648
 73        0.866   1.782   0.000   2.648
 74        0.866   1.782   0.000   2.648
 75        0.866   1.782   0.000   2.648
 76        0.866   1.782   0.000   2.648
 77        0.866   1.782   0.000   2.648
 78        0.866   1.782   0.000   2.648
 79        0.866   1.782   0.000   2.648
 80        0.866   1.782   0.000   2.648
 81        0.866   1.782   0.000   2.648
 82        0.866   1.782   0.000   2.648
 83        0.866   1.782   0.000   2.648
 84        0.866   1.782   0.000   2.648
 85        0.876   1.760   0.000   2.636
 86        0.876   1.760   0.000   2.636
 87        0.876   1.760   0.000   2.636
 88        0.876   1.760   0.000   2.636
 89        0.876   1.760   0.000   2.636
 90        0.876   1.760   0.000   2.636
 91        0.876   1.760   0.000   2.636
 92        0.876   1.760   0.000   2.636
 93        0.876   1.760   0.000   2.636
 94        0.876   1.760   0.000   2.636
 95        0.876   1.760   0.000   2.636
 96        0.876   1.760   0.000   2.636
 97        0.876   1.760   0.000   2.636
 98        0.876   1.760   0.000   2.636
 99        0.876   1.760   0.000   2.636
100        0.876   1.760   0.000   2.636
101        0.876   1.760   0.000   2.636
102        0.876   1.760   0.000   2.636
103        0.876   1.760   0.000   2.636
104        0.876   1.760   0.000   2.636
105        0.876   1.760   0.000   2.636
106        0.876   1.760   0.000   2.636
107        0.876   1.760   0.000   2.636
108        0.876   1.760   0.000   2.636
109        1.572   3.560   0.000   5.132
110        1.572   3.560   0.000   5.132
111        1.572   3.560   0.000   5.132
112        1.572   3.560   0.000   5.132
113        1.572   3.560   0.000   5.132
114        1.572   3.560   0.000   5.132
115        1.572   3.560   0.000   5.132
116        1.572   3.560   0.000   5.132
117        1.572   3.560   0.000   5.132
118        1.572   3.560   0.000   5.132
119        1.572   3.560   0.000   5.132
120        1.572   3.560   0.000   5.132
121        1.572   3.560   0.000   5.132
122        1.572   3.560   0.000   5.132
123        1.572   3.560   0.000   5.132
124        1.572   3.560   0.000   5.132
125        1.572   3.560   0.000   5.132
126        1.572   3.560   0.000   5.132
127        1.572   3.560   0.000   5.132
128        1.572   3.560   0.000   5.132
129        1.572   3.560   0.000   5.132
130        1.572   3.560   0.000   5.132
131        1.572   3.560   0.000   5.132
132        1.572   3.560   0.000   5.132
133        1.572   3.560   0.000   5.132
134        1.572   3.560   0.000   5.132
135        1.572   3.560   0.000   5.132
136        1.572   3.560   0.000   5.132
137        1.572   3.560   0.000   5.132
138        1.572   3.560   0.000   5.132
139        1.572   3.560   0.000   5.132
140        1.572   3.560   0.000   5.132
141        1.572   3.560   0.000   5.132
142        1.572   3.560   0.000   5.132
143        1.572   3.560   0.000   5.132
144        1.572   3.560   0.000   5.132
145        1.572   3.560   0.000   5.132
146        1.572   3.560   0.000   5.132
147        1.572   3.560   0.000   5.132
148        1.572   3.560   0.000   5.132
149        1.572   3.560   0.000   5.132
150        1.572   3.560   0.000   5.132
151        1.572   3.560   0.000   5.132
152        1.572   3.560   0.000   5.132
153        1.572   3.560   0.000   5.132
154        1.572   3.560   0.000   5.132
155        1.572   3.560   0.000   5.132
156        1.572   3.560   0.000   5.132
------------------------------------------------
tot      158.514 302.270 118.502 579.286
 

 total amount of memory used by VASP on root node   109666. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19783. kBytes
   fftplans  :      14886. kBytes
   grid      :      30488. kBytes
   one-center:        124. kBytes
   wavefun   :      14385. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      143.695
                            User time (sec):      139.510
                          System time (sec):        4.186
                         Elapsed time (sec):      147.153
  
                   Maximum memory used (kb):      393440.
                   Average memory used (kb):           0.
  
                          Minor page faults:        80193
                          Major page faults:            6
                 Voluntary context switches:        28760
