 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.09.08  14:49:54
 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 H 15Jun2001                   
 POTCAR:    PAW_PBE Pd 04Jan2005                  
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 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 Pd 04Jan2005                  
   VRHFIN =Pd : s1 d9                                                           
   LEXCH  = PE                                                                  
   EATOM  =   809.7530 eV,   59.5152 Ry                                         
                                                                                
   TITEL  = PAW_PBE Pd 04Jan2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =  106.420; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.600    outmost cutoff radius                                   
   RWIGS  =    2.710; RWIGS  =    1.434    wigner-seitz radius (au A)           
   ENMAX  =  250.925; ENMIN  =  188.194 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  416.230                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.653    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.734    radius for radial grids                                 
   RDEPT  =    2.103    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   12 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -24164.6631   2.0000                                         
     2  0  0.50     -3530.9218   2.0000                                         
     2  1  1.50     -3165.6822   6.0000                                         
     3  0  0.50      -639.4577   2.0000                                         
     3  1  1.50      -519.4532   6.0000                                         
     3  2  2.50      -328.9757  10.0000                                         
     4  0  0.50       -88.7014   2.0000                                         
     4  1  1.50       -54.4540   6.0000                                         
     4  2  2.50        -6.6878   9.0000                                         
     5  0  0.50        -4.3543   1.0000                                         
     5  1  0.50        -1.3606   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -6.6878251     23  2.400                                             
     2     -8.0484077     23  2.400                                             
     0     -4.3542939     23  2.400                                             
     0      4.3406793     23  2.400                                             
     1     -4.0817478     23  2.600                                             
     1     15.8380318     23  2.600                                             
     3     -4.0817478     23  2.400                                             
  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 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 H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE Pd 04Jan2005                  :
 energy of atom  2       EATOM= -809.7530
 kinetic energy error for atom=    0.0045 (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:  H Pd  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:  H Pd  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.233  0.233  0.530-  85 1.09
   2  0.767  0.767  0.470-  86 1.09
   3  0.004  0.530  0.233-  87 1.09
   4  0.996  0.470  0.767-  88 1.09
   5  0.530  0.004  0.233-  89 1.09
   6  0.470  0.996  0.767-  90 1.09
   7  0.233  0.233  0.004-  91 1.09
   8  0.767  0.767  0.996-  92 1.09
   9  0.530  0.233  0.233-  93 1.09
  10  0.470  0.767  0.767-  94 1.09
  11  0.233  0.530  0.233-  95 1.09
  12  0.767  0.470  0.767-  96 1.09
  13  0.004  0.233  0.233-  97 1.09
  14  0.996  0.767  0.767-  98 1.09
  15  0.530  0.233  0.004-  99 1.09
  16  0.470  0.767  0.996- 100 1.09
  17  0.233  0.004  0.530- 101 1.09
  18  0.767  0.996  0.470- 102 1.09
  19  0.004  0.233  0.530- 103 1.09
  20  0.996  0.767  0.470- 104 1.09
  21  0.233  0.530  0.004- 105 1.09
  22  0.767  0.470  0.996- 106 1.09
  23  0.233  0.004  0.233- 107 1.09
  24  0.767  0.996  0.767- 108 1.09
  25  0.069  0.500  0.500- 135 2.04 111 2.04 133 2.04 109 2.04  26 2.59
  26  0.931  0.500  0.500- 134 2.04 136 2.04 112 2.04 110 2.04  25 2.59
  27  0.500  0.069  0.931- 140 2.04 113 2.04 115 2.04 138 2.04  28 2.59
  28  0.500  0.931  0.069- 139 2.04 137 2.04 116 2.04 114 2.04  27 2.59
  29  0.500  0.069  0.500- 143 2.04 147 2.04 125 2.04 117 2.04  30 2.59
  30  0.500  0.931  0.500- 126 2.04 118 2.04 148 2.04 144 2.04  29 2.59
  31  0.500  0.500  0.069- 141 2.04 123 2.04 149 2.04 119 2.04  32 2.59
  32  0.500  0.500  0.931- 142 2.04 124 2.04 150 2.04 120 2.04  31 2.59
  33  0.069  0.500  0.931- 130 2.04 151 2.04 122 2.04 155 2.04  34 2.59
  34  0.931  0.500  0.069- 152 2.04 121 2.04 129 2.04 156 2.04  33 2.59
  35  0.069  0.931  0.500- 127 2.04 131 2.04 154 2.04 146 2.04  36 2.59
  36  0.931  0.069  0.500- 145 2.04 132 2.04 153 2.04 128 2.04  35 2.59
  37  0.070  0.335  0.525- 109 1.28 136 1.28  61 1.49
  38  0.930  0.665  0.475- 135 1.28 110 1.28  62 1.49
  39  0.070  0.525  0.335- 133 1.28 112 1.28  63 1.49
  40  0.930  0.475  0.665- 111 1.28 134 1.28  64 1.49
  41  0.525  0.070  0.070- 114 1.28 138 1.28  65 1.49
  42  0.475  0.930  0.930- 137 1.28 113 1.28  66 1.49
  43  0.335  0.070  0.070- 139 1.28 115 1.28  67 1.49
  44  0.665  0.930  0.930- 116 1.28 140 1.28  68 1.49
  45  0.525  0.070  0.335- 117 1.28 148 1.28  69 1.49
  46  0.475  0.930  0.665- 147 1.28 118 1.28  70 1.49
  47  0.335  0.525  0.070- 119 1.28 150 1.28  71 1.49
  48  0.665  0.475  0.930- 149 1.28 120 1.28  72 1.49
  49  0.070  0.335  0.070- 155 1.28 121 1.28  73 1.49
  50  0.930  0.665  0.930- 122 1.28 156 1.28  74 1.49
  51  0.525  0.335  0.070- 141 1.28 124 1.28  75 1.49
  52  0.475  0.665  0.930- 123 1.28 142 1.28  76 1.49
  53  0.335  0.070  0.525- 143 1.28 126 1.28  77 1.49
  54  0.665  0.930  0.475- 125 1.28 144 1.28  78 1.49
  55  0.070  0.070  0.525- 154 1.28 128 1.28  79 1.49
  56  0.930  0.930  0.475- 127 1.28 153 1.28  80 1.49
  57  0.070  0.525  0.070- 130 1.28 152 1.28  81 1.49
  58  0.930  0.475  0.930- 151 1.28 129 1.28  82 1.49
  59  0.070  0.070  0.335- 131 1.28 145 1.28  83 1.49
  60  0.930  0.930  0.665- 146 1.28 132 1.28  84 1.49
  61  0.113  0.242  0.532- 103 1.40  85 1.40  37 1.49
  62  0.887  0.758  0.468-  86 1.40 104 1.40  38 1.49
  63  0.113  0.532  0.242-  87 1.40  95 1.40  39 1.49
  64  0.887  0.468  0.758-  96 1.40  88 1.40  40 1.49
  65  0.532  0.113  0.113-  89 1.40  99 1.40  41 1.49
  66  0.468  0.887  0.887-  90 1.40 100 1.40  42 1.49
  67  0.242  0.113  0.113- 107 1.40  91 1.40  43 1.49
  68  0.758  0.887  0.887- 108 1.40  92 1.40  44 1.49
  69  0.532  0.113  0.242-  89 1.40  93 1.40  45 1.49
  70  0.468  0.887  0.758-  90 1.40  94 1.40  46 1.49
  71  0.242  0.532  0.113-  95 1.40 105 1.40  47 1.49
  72  0.758  0.468  0.887-  96 1.40 106 1.40  48 1.49
  73  0.113  0.242  0.113-  97 1.40  91 1.40  49 1.49
  74  0.887  0.758  0.887-  98 1.40  92 1.40  50 1.49
  75  0.532  0.242  0.113-  99 1.40  93 1.40  51 1.49
  76  0.468  0.758  0.887-  94 1.40 100 1.40  52 1.49
  77  0.242  0.113  0.532- 101 1.40  85 1.40  53 1.49
  78  0.758  0.887  0.468- 102 1.40  86 1.40  54 1.49
  79  0.113  0.113  0.532- 103 1.40 101 1.40  55 1.49
  80  0.887  0.887  0.468- 102 1.40 104 1.40  56 1.49
  81  0.113  0.532  0.113-  87 1.40 105 1.40  57 1.49
  82  0.887  0.468  0.887- 106 1.40  88 1.40  58 1.49
  83  0.113  0.113  0.242-  97 1.40 107 1.40  59 1.49
  84  0.887  0.887  0.758- 108 1.40  98 1.40  60 1.49
  85  0.199  0.199  0.532-   1 1.09  77 1.40  61 1.40
  86  0.801  0.801  0.468-   2 1.09  62 1.40  78 1.40
  87  0.070  0.532  0.199-   3 1.09  81 1.40  63 1.40
  88  0.930  0.468  0.801-   4 1.09  82 1.40  64 1.40
  89  0.532  0.070  0.199-   5 1.09  65 1.40  69 1.40
  90  0.468  0.930  0.801-   6 1.09  70 1.40  66 1.40
  91  0.199  0.199  0.070-   7 1.09  67 1.40  73 1.40
  92  0.801  0.801  0.930-   8 1.09  74 1.40  68 1.40
  93  0.532  0.199  0.199-   9 1.09  75 1.40  69 1.40
  94  0.468  0.801  0.801-  10 1.09  76 1.40  70 1.40
  95  0.199  0.532  0.199-  11 1.09  71 1.40  63 1.40
  96  0.801  0.468  0.801-  12 1.09  64 1.40  72 1.40
  97  0.070  0.199  0.199-  13 1.09  73 1.40  83 1.40
  98  0.930  0.801  0.801-  14 1.09  74 1.40  84 1.40
  99  0.532  0.199  0.070-  15 1.09  75 1.40  65 1.40
 100  0.468  0.801  0.930-  16 1.09  76 1.40  66 1.40
 101  0.199  0.070  0.532-  17 1.09  77 1.40  79 1.40
 102  0.801  0.930  0.468-  18 1.09  80 1.40  78 1.40
 103  0.070  0.199  0.532-  19 1.09  61 1.40  79 1.40
 104  0.930  0.801  0.468-  20 1.09  62 1.40  80 1.40
 105  0.199  0.532  0.070-  21 1.09  71 1.40  81 1.40
 106  0.801  0.468  0.930-  22 1.09  82 1.40  72 1.40
 107  0.199  0.070  0.199-  23 1.09  67 1.40  83 1.40
 108  0.801  0.930  0.801-  24 1.09  68 1.40  84 1.40
 109  0.115  0.370  0.522-  37 1.28  25 2.04
 110  0.885  0.630  0.478-  38 1.28  26 2.04
 111  0.007  0.478  0.630-  40 1.28  25 2.04
 112  0.993  0.522  0.370-  39 1.28  26 2.04
 113  0.478  0.007  0.885-  42 1.28  27 2.04
 114  0.522  0.993  0.115-  41 1.28  28 2.04
 115  0.370  0.115  0.993-  43 1.28  27 2.04
 116  0.630  0.885  0.007-  44 1.28  28 2.04
 117  0.522  0.115  0.370-  45 1.28  29 2.04
 118  0.478  0.885  0.630-  46 1.28  30 2.04
 119  0.370  0.522  0.115-  47 1.28  31 2.04
 120  0.630  0.478  0.885-  48 1.28  32 2.04
 121  0.993  0.370  0.115-  49 1.28  34 2.04
 122  0.007  0.630  0.885-  50 1.28  33 2.04
 123  0.478  0.630  0.007-  52 1.28  31 2.04
 124  0.522  0.370  0.993-  51 1.28  32 2.04
 125  0.630  0.007  0.478-  54 1.28  29 2.04
 126  0.370  0.993  0.522-  53 1.28  30 2.04
 127  0.007  0.885  0.478-  56 1.28  35 2.04
 128  0.993  0.115  0.522-  55 1.28  36 2.04
 129  0.885  0.478  0.007-  58 1.28  34 2.04
 130  0.115  0.522  0.993-  57 1.28  33 2.04
 131  0.115  0.993  0.370-  59 1.28  35 2.04
 132  0.885  0.007  0.630-  60 1.28  36 2.04
 133  0.115  0.522  0.370-  39 1.28  25 2.04
 134  0.885  0.478  0.630-  40 1.28  26 2.04
 135  0.007  0.630  0.478-  38 1.28  25 2.04
 136  0.993  0.370  0.522-  37 1.28  26 2.04
 137  0.478  0.885  0.007-  42 1.28  28 2.04
 138  0.522  0.115  0.993-  41 1.28  27 2.04
 139  0.370  0.993  0.115-  43 1.28  28 2.04
 140  0.630  0.007  0.885-  44 1.28  27 2.04
 141  0.522  0.370  0.115-  51 1.28  31 2.04
 142  0.478  0.630  0.885-  52 1.28  32 2.04
 143  0.370  0.115  0.522-  53 1.28  29 2.04
 144  0.630  0.885  0.478-  54 1.28  30 2.04
 145  0.993  0.115  0.370-  59 1.28  36 2.04
 146  0.007  0.885  0.630-  60 1.28  35 2.04
 147  0.478  0.007  0.630-  46 1.28  29 2.04
 148  0.522  0.993  0.370-  45 1.28  30 2.04
 149  0.630  0.478  0.007-  48 1.28  31 2.04
 150  0.370  0.522  0.993-  47 1.28  32 2.04
 151  0.007  0.478  0.885-  58 1.28  33 2.04
 152  0.993  0.522  0.115-  57 1.28  34 2.04
 153  0.885  0.007  0.478-  56 1.28  36 2.04
 154  0.115  0.993  0.522-  55 1.28  35 2.04
 155  0.115  0.370  0.993-  49 1.28  33 2.04
 156  0.885  0.630  0.007-  50 1.28  34 2.04
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    440
   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=  28132
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =              24  12  72  48
 NGX,Y,Z   is equivalent  to a cutoff of  12.32, 12.32, 12.32 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.64, 24.64, 24.64 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
 SYSTEM =  unknown system                          
 POSCAR =   H Pd  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.  35.12 35.12 35.12*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   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=  -0.815E-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 =   1.00106.42 12.01 16.00
  Ionic Valenz
   ZVAL   =   1.00 10.00  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 =     720.0000    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 =  0.57E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      30.54       206.12
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.871972  1.647788 10.344981  0.760335
  Thomas-Fermi vector in A             =   1.991155
 
 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           80
 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 :     4764.86
      direct lattice vectors                 reciprocal lattice vectors
   -16.357546209 -0.000002446 -9.444165879    -0.030566752 -0.021614102 -0.052943043
   -16.357497437  0.000007889  9.444024541    -0.030567210 -0.021614290  0.052943225
   -10.905071940 15.422046143 -0.000019721     0.000000011  0.064842247 -0.000000035

  length of vectors
    18.888133500 18.888020593 18.888094167     0.064841820  0.064842246  0.064842247


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4764.86
      direct lattice vectors                 reciprocal lattice vectors
   -16.357546209 -0.000002446 -9.444165879    -0.030566752 -0.021614102 -0.052943043
   -16.357497437  0.000007889  9.444024541    -0.030567210 -0.021614290  0.052943225
   -10.905071940 15.422046143 -0.000019721     0.000000011  0.064842247 -0.000000035

  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) 
   0.23261743  0.23261885  0.53033097
   0.76738145  0.76738121  0.46966828
   0.00443006  0.53033246  0.23261867
   0.99556781  0.46967081  0.76738188
   0.53033200  0.00443116  0.23261902
   0.46967092  0.99556870  0.76738088
   0.23261676  0.23261813  0.00443188
   0.76737778  0.76738287  0.99557061
   0.53033029  0.23262030  0.23261761
   0.46966532  0.76738284  0.76738099
   0.23261624  0.53033120  0.23262000
   0.76738092  0.46967136  0.76737990
   0.00443099  0.23261815  0.23262012
   0.99556585  0.76738197  0.76738302
   0.53032534  0.23262123  0.00443258
   0.46967037  0.76738095  0.99556732
   0.23262141  0.00443092  0.53033174
   0.76738055  0.99556904  0.46966946
   0.00443202  0.23261663  0.53033094
   0.99556736  0.76738180  0.46967091
   0.23261663  0.53033218  0.00443238
   0.76738016  0.46966684  0.99556881
   0.23261890  0.00442989  0.23261962
   0.76737964  0.99556982  0.76738157
   0.06852366  0.50000173  0.49999891
   0.93147813  0.49999804  0.50000099
   0.49999943  0.06852332  0.93147631
   0.49999736  0.93147570  0.06852488
   0.50000129  0.06852428  0.49999855
   0.50000083  0.93147689  0.49999876
   0.49999900  0.50000028  0.06852316
   0.49999930  0.50000132  0.93147739
   0.06852219  0.50000117  0.93147732
   0.93147726  0.49999946  0.06852387
   0.06852307  0.93147610  0.50000063
   0.93147850  0.06852241  0.50000056
   0.07001575  0.33492191  0.52506117
   0.92999498  0.66507729  0.47493808
   0.07001118  0.52506045  0.33492158
   0.92999537  0.47494197  0.66507637
   0.52505784  0.07000879  0.07001086
   0.47493891  0.92999019  0.92999228
   0.33492300  0.07000720  0.07000953
   0.66507354  0.92999156  0.92999425
   0.52505695  0.07001269  0.33492253
   0.47493987  0.92999378  0.66507477
   0.33492138  0.52506158  0.07001190
   0.66507641  0.47494162  0.92999254
   0.07001098  0.33492254  0.07000482
   0.92998916  0.66507877  0.92999249
   0.52505731  0.33492603  0.07001137
   0.47493889  0.66507875  0.92999306
   0.33492677  0.07000981  0.52506070
   0.66507725  0.92999115  0.47494050
   0.07001837  0.07000039  0.52505936
   0.92999410  0.92998783  0.47494184
   0.07001094  0.52506071  0.07000537
   0.92999331  0.47494258  0.92998740
   0.07001273  0.07000495  0.33492376
   0.92999150  0.92998986  0.66507809
   0.11332361  0.24157788  0.53176396
   0.88666923  0.75842566  0.46823269
   0.11332574  0.53176713  0.24157469
   0.88666611  0.46823542  0.75842585
   0.53176602  0.11333079  0.11332935
   0.46823109  0.88667384  0.88667120
   0.24157339  0.11332895  0.11332930
   0.75842206  0.88667296  0.88666865
   0.53176537  0.11333147  0.24157238
   0.46823297  0.88667122  0.75842557
   0.24157142  0.53176829  0.11333038
   0.75842196  0.46823579  0.88667016
   0.11332678  0.24157383  0.11333246
   0.88666948  0.75842678  0.88667263
   0.53176536  0.24157630  0.11332798
   0.46823113  0.75842665  0.88666867
   0.24157548  0.11332768  0.53176729
   0.75842363  0.88667260  0.46823585
   0.11332413  0.11333434  0.53176533
   0.88666611  0.88667295  0.46823328
   0.11332573  0.53176791  0.11333231
   0.88666719  0.46823465  0.88667213
   0.11332817  0.11333248  0.24157231
   0.88666689  0.88667010  0.75842888
   0.19883611  0.19882220  0.53196306
   0.80117675  0.80117383  0.46803683
   0.07038988  0.53196152  0.19882355
   0.92961632  0.46803950  0.80117246
   0.53196057  0.07038925  0.19882386
   0.46803725  0.92961292  0.80117474
   0.19882837  0.19882514  0.07038229
   0.80117222  0.80117450  0.92961501
   0.53195988  0.19882851  0.19882444
   0.46803529  0.80117525  0.80117481
   0.19882427  0.53196318  0.19882552
   0.80117704  0.46804143  0.80117244
   0.07039260  0.19882554  0.19882048
   0.92961087  0.80117274  0.80118007
   0.53195838  0.19882779  0.07038753
   0.46803545  0.80117462  0.92961302
   0.19883861  0.07038052  0.53196248
   0.80117570  0.92960849  0.46803936
   0.07040131  0.19881801  0.53196369
   0.92961616  0.80117098  0.46803621
   0.19882560  0.53196424  0.07038536
   0.80117787  0.46803828  0.92961065
   0.19882939  0.07038542  0.19882121
   0.80117144  0.92961128  0.80117739
   0.11516977  0.37031063  0.52150780
   0.88483167  0.62968774  0.47849015
   0.00698800  0.47849180  0.62968728
   0.99300885  0.52151046  0.37031262
   0.47848876  0.00699010  0.88483208
   0.52150893  0.99301194  0.11516782
   0.37031154  0.11516734  0.99301155
   0.62968594  0.88483343  0.00698964
   0.52150889  0.11517058  0.37030951
   0.47849063  0.88483223  0.62968650
   0.37030838  0.52151136  0.11516869
   0.62968859  0.47849208  0.88482927
   0.99300890  0.37031279  0.11516757
   0.00698538  0.62968902  0.88483687
   0.47848984  0.62968997  0.00698651
   0.52150861  0.37031495  0.99300885
   0.62968842  0.00698762  0.47849043
   0.37031572  0.99300815  0.52151012
   0.00698733  0.88483240  0.47849118
   0.99301432  0.11516830  0.52150937
   0.88483062  0.47849276  0.00698924
   0.11516738  0.52150854  0.99301131
   0.11516800  0.99301129  0.37031159
   0.88482903  0.00699220  0.62968895
   0.11516391  0.52151224  0.37030989
   0.88483099  0.47849231  0.62968677
   0.00698845  0.62968807  0.47849066
   0.99301176  0.37031120  0.52151053
   0.47848820  0.88483168  0.00698897
   0.52150901  0.11516882  0.99301028
   0.37031168  0.99300962  0.11516909
   0.62968536  0.00699177  0.88483275
   0.52150493  0.37031472  0.11516814
   0.47848934  0.62968707  0.88483176
   0.37031437  0.11516813  0.52150992
   0.62968759  0.88483183  0.47849128
   0.99300913  0.11517020  0.37031218
   0.00698620  0.88483159  0.62969161
   0.47849035  0.00699010  0.62968694
   0.52150957  0.99301100  0.37031101
   0.62968859  0.47849131  0.00698661
   0.37031230  0.52150969  0.99301005
   0.00698763  0.47849302  0.88483241
   0.99300803  0.52151122  0.11516814
   0.88482941  0.00699227  0.47848982
   0.11517130  0.99300962  0.52150943
   0.11516531  0.37031139  0.99301138
   0.88483113  0.62968834  0.00699111
 
 position of ions in cartesian coordinates  (Angst):
 -13.39341000  8.17879000 -0.00003000
 -30.22668000  7.24325000 -0.00012000
 -11.28410000  3.58746000  4.96663000
 -32.33604000 11.83460000 -4.96674000
 -11.28414000  3.58746000 -4.96670000
 -32.33602000 11.83459000  4.96651000
  -7.65842000  0.06835000 -0.00002000
 -35.96165000 15.35374000 -0.00008000
 -15.01670000  3.58744000 -2.81166000
 -28.60338000 11.83459000  2.81157000
 -15.01666000  3.58748000  2.81159000
 -28.60345000 11.83457000 -2.81170000
  -6.41427000  3.58748000  2.15500000
 -37.20583000 11.83462000 -2.15513000
 -12.52826000  0.06836000 -2.81160000
 -31.09182000 15.35369000  2.81150000
  -9.66090000  8.17880000 -2.15508000
 -33.95926000  7.24327000  2.15490000
  -9.66082000  8.17879000  2.15497000
 -33.95928000  7.24329000 -2.15514000
 -12.52828000  0.06836000  2.81160000
 -31.09178000 15.35371000 -2.81174000
  -6.41427000  3.58747000 -2.15506000
 -37.20583000 11.83460000  2.15491000
 -14.75218000  7.71101000  4.07487000
 -28.86796000  7.71104000 -4.07505000
 -19.45745000 14.36527000 -4.07496000
 -24.16261000  1.05680000  4.07482000
 -14.75220000  7.71100000 -4.07496000
 -28.86794000  7.71101000  4.07479000
 -17.10476000  1.05677000 -0.00006000
 -26.51536000 14.36529000 -0.00007000
 -19.45745000 14.36529000  4.07487000
 -24.16268000  1.05678000 -4.07502000
 -21.81003000  7.71104000  8.14973000
 -21.81010000  7.71103000 -8.14992000
 -12.34960000  8.09752000  2.50176000
 -31.27067000  7.32452000 -2.50203000
 -13.38623000  5.16518000  4.29748000
 -30.23401000 10.25684000 -4.29768000
 -10.49730000  1.07971000 -4.29757000
 -33.12278000 14.34239000  4.29743000
  -7.38712000  1.07969000 -2.50192000
 -36.23296000 14.34242000  2.50178000
 -13.38623000  5.16519000 -4.29753000
 -30.23391000 10.25682000  4.29746000
 -14.83067000  1.07973000  1.79564000
 -28.78951000 14.34239000 -1.79575000
  -7.38711000  1.07962000  2.50182000
 -36.23300000 14.34239000 -2.50197000
 -14.83068000  1.07972000 -1.79568000
 -28.78950000 14.34240000  1.79560000
 -12.34959000  8.09751000 -2.50194000
 -31.27062000  7.32456000  2.50175000
  -8.01617000  8.09749000 -0.00019000
 -35.60397000  7.32458000 -0.00020000
 -10.49730000  1.07963000  4.29749000
 -33.12286000 14.34231000 -4.29766000
  -5.94271000  5.16521000 -0.00009000
 -37.67741000 10.25687000 -0.00016000
 -11.60423000  8.20089000  1.21121000
 -32.01579000  7.22111000 -1.21127000
 -13.18650000  3.72558000  3.95175000
 -30.43353000 11.69648000 -3.95181000
 -11.78806000  1.74777000 -3.95179000
 -31.83209000 13.67429000  3.95170000
  -7.04119000  1.74777000 -1.21118000
 -36.57886000 13.67425000  1.21108000
 -13.18656000  3.72554000 -3.95178000
 -30.43355000 11.69648000  3.95166000
 -13.88579000  1.74779000  2.74059000
 -29.73429000 13.67427000 -2.74065000
  -7.04119000  1.74782000  1.21115000
 -36.57893000 13.67431000 -1.21127000
 -13.88581000  1.74775000 -2.74063000
 -29.73426000 13.67425000  2.74053000
 -11.60430000  8.20094000 -1.21122000
 -32.01584000  7.22116000  1.21107000
  -9.50651000  8.20091000  0.00007000
 -34.11355000  7.22112000 -0.00007000
 -11.78802000  1.74782000  3.95176000
 -31.83207000 13.67430000 -3.95183000
  -6.34197000  3.72554000  0.00002000
 -37.27812000 11.69653000 -0.00011000
 -12.30580000  8.20396000 -0.00017000
 -31.31446000  7.21809000 -0.00015000
 -12.02115000  3.06627000  4.35908000
 -31.59904000 12.35572000 -4.35929000
 -12.02115000  3.06627000 -4.35917000
 -31.59895000 12.35576000  4.35905000
  -7.27215000  1.08544000 -0.00006000
 -36.34794000 14.33657000 -0.00011000
 -14.12209000  3.06628000 -3.14618000
 -29.49800000 12.35576000  3.14610000
 -14.12207000  3.06630000  3.14614000
 -29.49812000 12.35572000 -3.14627000
  -6.57189000  3.06622000  1.21291000
 -37.04826000 12.35584000 -1.21312000
 -12.72144000  1.08552000 -3.14617000
 -30.89862000 14.33654000  3.14609000
 -10.20485000  8.20395000 -1.21320000
 -33.41534000  7.21813000  1.21280000
 -10.20486000  8.20397000  1.21275000
 -33.41536000  7.21808000 -1.21318000
 -12.72146000  1.08549000  3.14614000
 -30.89871000 14.33650000 -3.14631000
  -6.57185000  3.06623000 -1.21306000
 -37.04821000 12.35580000  1.21286000
 -13.62833000  8.04272000  2.40953000
 -29.99176000  7.37930000 -2.40972000
 -14.80802000  9.71107000  4.45288000
 -28.81208000  5.71098000 -4.45299000
 -17.59040000 13.64592000 -4.45293000
 -26.02971000  1.77613000  4.45281000
 -18.77010000 15.31427000 -2.40966000
 -24.85000000  0.10780000  2.40953000
 -14.45276000  5.71093000 -3.83755000
 -29.16735000  9.71106000  3.83742000
 -15.84388000  1.77614000  1.42791000
 -27.77622000 13.64588000 -1.42801000
 -23.55649000  1.77612000 -5.88090000
 -20.06361000 13.64600000  5.88081000
 -18.20326000  0.10775000  1.42787000
 -25.41686000 15.31423000 -1.42797000
 -15.63243000  7.37930000 -5.88090000
 -27.98769000  8.04276000  5.88066000
 -19.80592000  7.37932000  8.29038000
 -23.81424000  8.04274000 -8.29055000
 -22.37682000  0.10779000 -3.83759000
 -21.24329000 15.31427000  3.83746000
 -22.16532000  5.71097000  8.29035000
 -21.45481000  9.71109000 -8.29045000
 -14.45269000  5.71094000  3.83754000
 -29.16738000  9.71106000 -3.83761000
 -15.63241000  7.37931000  5.88078000
 -27.98771000  8.04276000 -5.88095000
 -22.37674000  0.10779000  3.83745000
 -21.24333000 15.31425000 -3.83758000
 -23.55647000  1.77615000  5.88072000
 -20.06364000 13.64593000 -5.88084000
 -15.84388000  1.77613000 -1.42792000
 -27.77617000 13.64592000  1.42783000
 -13.62840000  8.04275000 -2.40967000
 -29.99176000  7.37932000  2.40949000
 -22.16537000  5.71097000 -8.29048000
 -21.45474000  9.71114000  8.29038000
 -14.80805000  9.71106000 -4.45294000
 -28.81206000  5.71096000  4.45279000
 -18.20327000  0.10775000 -1.42800000
 -25.41684000 15.31425000  1.42784000
 -17.59041000 13.64593000  4.45289000
 -26.02971000  1.77613000 -4.45297000
 -19.80598000  7.37929000 -8.29045000
 -23.81417000  8.04275000  8.29030000
 -18.77005000 15.31427000  2.40957000
 -24.85003000  0.10782000 -2.40970000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   64055

 maximum and minimum number of plane-waves per node :      6408     6404

 maximum number of plane-waves:     64055
 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
 WARNING: aliasing errors must be expected set NGZ to 142 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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   105171. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19691. kBytes
   fftplans  :      13626. kBytes
   grid      :      28035. kBytes
   one-center:        124. kBytes
   wavefun   :      13695. kBytes
 
     INWAV:  cpu time    1.5253: real time    1.5257
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          407 (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    0.0155: real time    0.0155


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


    POTLOK:  cpu time    0.4125: real time    0.4128
    SETDIJ:  cpu time    0.0186: real time    0.0186
    TRIAL :  cpu time    5.2868: real time    5.2994
    CORREC:  cpu time    2.2849: real time    2.2854
    CHARGE:  cpu time    0.7682: real time    0.7750
    --------------------------------------------
      LOOP:  cpu time    8.7767: real time    8.7975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1118579E+04  (-0.5771223E-09)
 number of electron     720.0000115 magnetization 
 augmentation part       87.9139014 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       518.42277439
  Ewald energy   TEWEN  =     29651.31790712
  -Hartree energ DENC   =    -67496.88997474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2058.85651984
  PAW double counting   =     66615.85186408   -66049.53939073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7781.17099478
  atomic energy  EATOM  =     41364.57263887
  ---------------------------------------------------
  free energy    TOTEN  =     -1118.57865596 eV

  energy without entropy =    -1118.57865596  energy(sigma->0) =    -1118.57865596


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




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


    POTLOK:  cpu time    0.4012: real time    0.4014
    SETDIJ:  cpu time    0.0299: real time    0.0299
    TRIAL :  cpu time    5.2603: real time    5.2664
    CORREC:  cpu time    2.2361: real time    2.2374
    CHARGE:  cpu time    0.7737: real time    0.7739
    --------------------------------------------
      LOOP:  cpu time    8.7060: real time    8.7143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3004970E-08  (-0.4889888E-09)
 number of electron     720.0000115 magnetization 
 augmentation part       87.9139023 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       518.42277439
  Ewald energy   TEWEN  =     29651.31790712
  -Hartree energ DENC   =    -67496.88994404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2058.85651846
  PAW double counting   =     66615.85647158   -66049.54400497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7781.17101736
  atomic energy  EATOM  =     41364.57263887
  ---------------------------------------------------
  free energy    TOTEN  =     -1118.57865595 eV

  energy without entropy =    -1118.57865595  energy(sigma->0) =    -1118.57865595


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


  average scaling for gradient   1.1126


 average (electrostatic) potential at core
  the test charge radii are     0.5201  1.1199  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -40.2597       2 -40.2577       3 -40.2572       4 -40.2589       5 -40.2578
       6 -40.2578       7 -40.2590       8 -40.2581       9 -40.2583      10 -40.2580
      11 -40.2583      12 -40.2573      13 -40.2568      14 -40.2581      15 -40.2579
      16 -40.2581      17 -40.2591      18 -40.2571      19 -40.2551      20 -40.2587
      21 -40.2584      22 -40.2576      23 -40.2581      24 -40.2575      25 -83.1821
      26 -83.1811      27 -83.1815      28 -83.1818      29 -83.1818      30 -83.1815
      31 -83.1819      32 -83.1813      33 -83.1819      34 -83.1813      35 -83.1821
      36 -83.1811      37 -60.0769      38 -60.0769      39 -60.0769      40 -60.0769
      41 -60.0769      42 -60.0769      43 -60.0770      44 -60.0770      45 -60.0770
      46 -60.0770      47 -60.0769      48 -60.0769      49 -60.0769      50 -60.0768
      51 -60.0770      52 -60.0769      53 -60.0770      54 -60.0769      55 -60.0769
      56 -60.0770      57 -60.0770      58 -60.0769      59 -60.0770      60 -60.0770
      61 -57.5761      62 -57.5761      63 -57.5761      64 -57.5761      65 -57.5761
      66 -57.5761      67 -57.5761      68 -57.5761      69 -57.5761      70 -57.5761
      71 -57.5761      72 -57.5760      73 -57.5761      74 -57.5761      75 -57.5761
      76 -57.5761      77 -57.5761      78 -57.5761      79 -57.5760      80 -57.5761
      81 -57.5761      82 -57.5761      83 -57.5761      84 -57.5761      85 -57.3723
      86 -57.3721      87 -57.3720      88 -57.3723      89 -57.3721      90 -57.3721
      91 -57.3722      92 -57.3722      93 -57.3721      94 -57.3722      95 -57.3722
      96 -57.3720      97 -57.3720      98 -57.3721      99 -57.3721     100 -57.3722
     101 -57.3723     102 -57.3720     103 -57.3718     104 -57.3722     105 -57.3722
     106 -57.3721     107 -57.3722     108 -57.3720     109 -79.1062     110 -79.1047
     111 -79.1061     112 -79.1045     113 -79.1051     114 -79.1055     115 -79.1053
     116 -79.1057     117 -79.1056     118 -79.1052     119 -79.1059     120 -79.1047
     121 -79.1047     122 -79.1055     123 -79.1059     124 -79.1049     125 -79.1054
     126 -79.1051     127 -79.1062     128 -79.1043     129 -79.1047     130 -79.1059
     131 -79.1062     132 -79.1049     133 -79.1060     134 -79.1046     135 -79.1060
     136 -79.1043     137 -79.1056     138 -79.1050     139 -79.1055     140 -79.1051
     141 -79.1061     142 -79.1048     143 -79.1059     144 -79.1051     145 -79.1047
     146 -79.1059     147 -79.1057     148 -79.1051     149 -79.1058     150 -79.1048
     151 -79.1058     152 -79.1048     153 -79.1046     154 -79.1063     155 -79.1059
     156 -79.1050
 
 
 
 E-fermi :  -2.3930     XC(G=0):  -4.1069     alpha+bet : -3.0280


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4756      2.00000
      2     -25.4695      2.00000
      3     -25.4695      2.00000
      4     -25.4694      2.00000
      5     -25.4662      2.00000
      6     -25.4662      2.00000
      7     -25.3255      2.00000
      8     -25.3201      2.00000
      9     -25.3201      2.00000
     10     -25.3201      2.00000
     11     -25.3150      2.00000
     12     -25.3150      2.00000
     13     -25.3036      2.00000
     14     -25.3035      2.00000
     15     -25.3035      2.00000
     16     -25.2982      2.00000
     17     -25.2982      2.00000
     18     -25.2981      2.00000
     19     -25.2842      2.00000
     20     -25.2842      2.00000
     21     -25.2841      2.00000
     22     -25.2773      2.00000
     23     -25.2773      2.00000
     24     -25.2772      2.00000
     25     -23.3565      2.00000
     26     -23.3564      2.00000
     27     -23.3564      2.00000
     28     -23.3528      2.00000
     29     -23.3528      2.00000
     30     -23.3527      2.00000
     31     -23.2053      2.00000
     32     -23.2053      2.00000
     33     -23.2032      2.00000
     34     -23.2032      2.00000
     35     -23.2032      2.00000
     36     -23.1993      2.00000
     37     -23.1937      2.00000
     38     -23.1937      2.00000
     39     -23.1936      2.00000
     40     -23.1903      2.00000
     41     -23.1902      2.00000
     42     -23.1902      2.00000
     43     -23.1812      2.00000
     44     -23.1812      2.00000
     45     -23.1784      2.00000
     46     -23.1784      2.00000
     47     -23.1784      2.00000
     48     -23.1751      2.00000
     49     -19.9451      2.00000
     50     -19.9359      2.00000
     51     -19.9359      2.00000
     52     -19.9358      2.00000
     53     -19.9296      2.00000
     54     -19.9296      2.00000
     55     -19.9296      2.00000
     56     -19.9294      2.00000
     57     -17.4675      2.00000
     58     -17.4672      2.00000
     59     -17.4558      2.00000
     60     -17.4556      2.00000
     61     -17.4554      2.00000
     62     -17.4322      2.00000
     63     -17.4321      2.00000
     64     -17.4318      2.00000
     65     -17.4207      2.00000
     66     -17.4206      2.00000
     67     -17.4205      2.00000
     68     -17.4204      2.00000
     69     -17.4203      2.00000
     70     -17.4200      2.00000
     71     -17.4195      2.00000
     72     -17.4192      2.00000
     73     -14.3703      2.00000
     74     -14.3701      2.00000
     75     -14.3539      2.00000
     76     -14.3538      2.00000
     77     -14.3536      2.00000
     78     -14.3087      2.00000
     79     -14.3085      2.00000
     80     -14.3085      2.00000
     81     -14.2580      2.00000
     82     -14.2579      2.00000
     83     -14.2577      2.00000
     84     -14.2546      2.00000
     85     -14.2544      2.00000
     86     -14.2543      2.00000
     87     -14.2502      2.00000
     88     -14.2499      2.00000
     89     -13.9999      2.00000
     90     -13.8980      2.00000
     91     -13.8980      2.00000
     92     -13.8979      2.00000
     93     -13.6457      2.00000
     94     -13.6457      2.00000
     95     -13.6456      2.00000
     96     -13.6414      2.00000
     97     -11.8615      2.00000
     98     -11.8614      2.00000
     99     -11.8245      2.00000
    100     -11.8244      2.00000
    101     -11.8243      2.00000
    102     -11.7468      2.00000
    103     -11.7467      2.00000
    104     -11.7467      2.00000
    105     -11.4933      2.00000
    106     -11.4933      2.00000
    107     -11.4932      2.00000
    108     -11.4777      2.00000
    109     -11.4777      2.00000
    110     -11.4776      2.00000
    111     -11.4729      2.00000
    112     -11.4728      2.00000
    113     -11.3308      2.00000
    114     -11.3307      2.00000
    115     -11.3307      2.00000
    116     -11.2635      2.00000
    117     -11.1426      2.00000
    118     -11.0579      2.00000
    119     -11.0579      2.00000
    120     -11.0579      2.00000
    121     -11.0058      2.00000
    122     -10.9965      2.00000
    123     -10.9965      2.00000
    124     -10.9965      2.00000
    125     -10.8588      2.00000
    126     -10.8588      2.00000
    127     -10.8588      2.00000
    128     -10.8078      2.00000
    129     -10.8078      2.00000
    130     -10.8078      2.00000
    131     -10.7895      2.00000
    132     -10.7895      2.00000
    133     -10.6352      2.00000
    134     -10.6287      2.00000
    135     -10.6287      2.00000
    136     -10.6287      2.00000
    137     -10.0409      2.00000
    138     -10.0409      2.00000
    139     -10.0212      2.00000
    140     -10.0212      2.00000
    141     -10.0212      2.00000
    142     -10.0083      2.00000
    143     -10.0083      2.00000
    144     -10.0083      2.00000
    145      -9.9474      2.00000
    146      -9.8687      2.00000
    147      -9.8687      2.00000
    148      -9.8686      2.00000
    149      -9.8178      2.00000
    150      -9.8178      2.00000
    151      -9.7736      2.00000
    152      -9.7736      2.00000
    153      -9.7736      2.00000
    154      -9.7710      2.00000
    155      -9.7709      2.00000
    156      -9.7576      2.00000
    157      -9.7575      2.00000
    158      -9.7575      2.00000
    159      -9.7314      2.00000
    160      -9.7313      2.00000
    161      -9.7312      2.00000
    162      -9.7272      2.00000
    163      -9.7272      2.00000
    164      -9.7257      2.00000
    165      -9.6725      2.00000
    166      -9.6692      2.00000
    167      -9.6692      2.00000
    168      -9.6692      2.00000
    169      -9.6096      2.00000
    170      -9.6096      2.00000
    171      -9.6094      2.00000
    172      -9.5410      2.00000
    173      -9.5410      2.00000
    174      -9.5409      2.00000
    175      -9.4631      2.00000
    176      -9.3620      2.00000
    177      -9.3620      2.00000
    178      -9.3620      2.00000
    179      -9.2340      2.00000
    180      -9.2336      2.00000
    181      -9.2336      2.00000
    182      -9.2335      2.00000
    183      -9.1954      2.00000
    184      -9.1953      2.00000
    185      -9.1545      2.00000
    186      -9.1544      2.00000
    187      -9.1544      2.00000
    188      -9.0486      2.00000
    189      -9.0485      2.00000
    190      -9.0485      2.00000
    191      -9.0086      2.00000
    192      -9.0086      2.00000
    193      -9.0086      2.00000
    194      -9.0058      2.00000
    195      -8.9485      2.00000
    196      -8.9485      2.00000
    197      -8.9484      2.00000
    198      -8.6971      2.00000
    199      -8.6971      2.00000
    200      -8.6970      2.00000
    201      -7.5814      2.00000
    202      -7.5327      2.00000
    203      -7.5327      2.00000
    204      -7.5327      2.00000
    205      -7.4009      2.00000
    206      -7.4008      2.00000
    207      -7.4008      2.00000
    208      -7.3573      2.00000
    209      -7.3572      2.00000
    210      -7.3570      2.00000
    211      -7.3513      2.00000
    212      -7.3458      2.00000
    213      -7.3457      2.00000
    214      -7.3457      2.00000
    215      -7.3457      2.00000
    216      -7.3455      2.00000
    217      -7.3415      2.00000
    218      -7.3414      2.00000
    219      -7.3414      2.00000
    220      -7.3396      2.00000
    221      -7.3395      2.00000
    222      -7.3393      2.00000
    223      -7.3316      2.00000
    224      -7.3000      2.00000
    225      -7.2996      2.00000
    226      -7.2994      2.00000
    227      -7.2960      2.00000
    228      -7.2956      2.00000
    229      -7.2264      2.00000
    230      -7.2264      2.00000
    231      -7.2263      2.00000
    232      -7.2027      2.00000
    233      -7.2026      2.00000
    234      -7.2024      2.00000
    235      -6.8631      2.00000
    236      -6.8627      2.00000
    237      -6.8625      2.00000
    238      -6.6711      2.00000
    239      -6.6710      2.00000
    240      -6.6706      2.00000
    241      -6.5963      2.00000
    242      -6.5959      2.00000
    243      -6.5214      2.00000
    244      -6.5214      2.00000
    245      -6.5214      2.00000
    246      -6.3771      2.00000
    247      -6.1355      2.00000
    248      -6.0873      2.00000
    249      -6.0872      2.00000
    250      -6.0872      2.00000
    251      -6.0484      2.00000
    252      -6.0483      2.00000
    253      -6.0171      2.00000
    254      -6.0171      2.00000
    255      -6.0170      2.00000
    256      -6.0126      2.00000
    257      -6.0125      2.00000
    258      -6.0125      2.00000
    259      -5.9691      2.00000
    260      -5.9690      2.00000
    261      -5.9689      2.00000
    262      -5.9425      2.00000
    263      -5.9425      2.00000
    264      -5.9424      2.00000
    265      -5.9253      2.00000
    266      -5.9252      2.00000
    267      -5.9251      2.00000
    268      -5.9041      2.00000
    269      -5.9041      2.00000
    270      -5.8972      2.00000
    271      -5.8972      2.00000
    272      -5.8972      2.00000
    273      -5.8956      2.00000
    274      -5.8954      2.00000
    275      -5.8857      2.00000
    276      -5.8741      2.00000
    277      -5.8740      2.00000
    278      -5.8740      2.00000
    279      -5.6912      2.00000
    280      -5.6912      2.00000
    281      -5.6742      2.00000
    282      -5.6742      2.00000
    283      -5.6742      2.00000
    284      -5.6584      2.00000
    285      -5.6584      2.00000
    286      -5.6584      2.00000
    287      -5.6337      2.00000
    288      -5.6327      2.00000
    289      -5.6327      2.00000
    290      -5.6327      2.00000
    291      -5.5402      2.00000
    292      -5.5400      2.00000
    293      -5.3738      2.00000
    294      -5.3737      2.00000
    295      -5.3737      2.00000
    296      -5.3291      2.00000
    297      -5.3183      2.00000
    298      -5.3183      2.00000
    299      -5.3011      2.00000
    300      -5.3010      2.00000
    301      -5.3010      2.00000
    302      -5.3004      2.00000
    303      -5.3004      2.00000
    304      -5.3004      2.00000
    305      -5.2911      2.00000
    306      -5.2910      2.00000
    307      -5.2676      2.00000
    308      -4.9061      2.00000
    309      -4.9057      2.00000
    310      -4.9056      2.00000
    311      -4.8607      2.00000
    312      -4.8606      2.00000
    313      -4.8602      2.00000
    314      -4.8536      2.00000
    315      -4.8533      2.00000
    316      -4.8050      2.00000
    317      -4.8049      2.00000
    318      -4.8046      2.00000
    319      -4.7883      2.00000
    320      -4.3883      2.00000
    321      -4.3881      2.00000
    322      -4.3881      2.00000
    323      -4.3748      2.00000
    324      -4.3747      2.00000
    325      -4.3747      2.00000
    326      -4.3704      2.00000
    327      -4.3463      2.00000
    328      -4.3463      2.00000
    329      -4.3462      2.00000
    330      -4.3407      2.00000
    331      -4.3406      2.00000
    332      -4.3406      2.00000
    333      -4.3384      2.00000
    334      -4.3383      2.00000
    335      -4.3074      2.00000
    336      -4.3072      2.00000
    337      -3.6777      2.00000
    338      -3.6777      2.00000
    339      -3.6777      2.00000
    340      -3.6774      2.00000
    341      -3.6774      2.00000
    342      -3.6773      2.00000
    343      -3.4957      2.00000
    344      -3.4922      2.00000
    345      -3.4922      2.00000
    346      -3.4922      2.00000
    347      -3.4854      2.00000
    348      -3.4854      2.00000
    349      -3.4821      2.00000
    350      -3.4821      2.00000
    351      -3.4820      2.00000
    352      -3.4786      2.00000
    353      -3.4785      2.00000
    354      -3.4785      2.00000
    355      -2.4650      2.00000
    356      -2.4650      2.00000
    357      -2.4649      2.00000
    358      -2.4544      2.00000
    359      -2.4544      2.00000
    360      -2.4543      2.00000
    361      -1.7184      0.00000
    362      -1.7183      0.00000
    363      -1.6924      0.00000
    364      -1.6924      0.00000
    365      -1.6923      0.00000
    366      -1.6403      0.00000
    367      -1.2248      0.00000
    368      -1.2247      0.00000
    369      -1.2247      0.00000
    370      -1.1181      0.00000
    371      -1.1180      0.00000
    372      -1.1180      0.00000
    373      -0.7811      0.00000
    374      -0.7810      0.00000
    375      -0.7807      0.00000
    376      -0.7735      0.00000
    377      -0.7732      0.00000
    378      -0.7463      0.00000
    379      -0.7460      0.00000
    380      -0.7460      0.00000
    381      -0.6384      0.00000
    382      -0.6381      0.00000
    383      -0.6364      0.00000
    384      -0.6364      0.00000
    385      -0.6360      0.00000
    386      -0.5992      0.00000
    387      -0.5989      0.00000
    388      -0.5988      0.00000
    389       0.1624      0.00000
    390       0.2208      0.00000
    391       0.2208      0.00000
    392       0.2208      0.00000
    393       0.3539      0.00000
    394       0.4843      0.00000
    395       0.4843      0.00000
    396       0.4843      0.00000
    397       1.2142      0.00000
    398       1.6925      0.00000
    399       1.8139      0.00000
    400       1.8139      0.00000
    401       1.8139      0.00000
    402       1.9057      0.00000
    403       1.9057      0.00000
    404       1.9057      0.00000
    405       2.0037      0.00000
    406       2.0831      0.00000
    407       2.0831      0.00000
    408       2.1047      0.00000
    409       2.1049      0.00000
    410       2.1049      0.00000
    411       2.2271      0.00000
    412       2.4399      0.00000
    413       2.4399      0.00000
    414       2.4399      0.00000
    415       2.4535      0.00000
    416       2.4536      0.00000
    417       2.4538      0.00000
    418       2.4783      0.00000
    419       2.4786      0.00000
    420       2.4917      0.00000
    421       2.4919      0.00000
    422       2.5328      0.00000
    423       2.5330      0.00000
    424       2.5331      0.00000
    425       2.5352      0.00000
    426       2.5353      0.00000
    427       2.5354      0.00000
    428       2.6946      0.00000
    429       2.6947      0.00000
    430       2.6947      0.00000
    431       2.7411      0.00000
    432       2.7413      0.00000
    433       2.7413      0.00000
    434       2.9033      0.00000
    435       2.9033      0.00000
    436       2.9033      0.00000
    437       3.0159      0.00000
    438       3.0159      0.00000
    439       3.1413      0.00000
    440       3.1895      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
 -2.324  -4.002  -0.000   0.000  -0.002
 -4.002  -6.804  -0.000   0.000  -0.006
 -0.000  -0.000  -0.342  -0.000   0.000
  0.000   0.000  -0.000  -0.342  -0.000
 -0.002  -0.006   0.000  -0.000  -0.337
 total augmentation occupancy for first ion, spin component:           1
  3.341  -0.564   0.011  -0.000   0.465
 -0.564   0.110  -0.002   0.000  -0.079
  0.011  -0.002   0.009  -0.000   0.001
 -0.000   0.000  -0.000   0.008  -0.000
  0.465  -0.079   0.001  -0.000   0.066


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.636   0.049   0.000   0.685
  2        0.636   0.049   0.000   0.685
  3        0.636   0.049   0.000   0.685
  4        0.636   0.049   0.000   0.685
  5        0.636   0.049   0.000   0.685
  6        0.636   0.049   0.000   0.685
  7        0.636   0.049   0.000   0.685
  8        0.636   0.049   0.000   0.685
  9        0.636   0.049   0.000   0.685
 10        0.636   0.049   0.000   0.685
 11        0.636   0.049   0.000   0.685
 12        0.636   0.049   0.000   0.685
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.636   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.685
 18        0.636   0.049   0.000   0.685
 19        0.636   0.049   0.000   0.684
 20        0.636   0.049   0.000   0.685
 21        0.636   0.049   0.000   0.685
 22        0.636   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.685
 24        0.636   0.049   0.000   0.685
 25        0.472   0.528   8.458   9.458
 26        0.472   0.528   8.458   9.458
 27        0.472   0.528   8.458   9.458
 28        0.472   0.528   8.458   9.458
 29        0.472   0.528   8.458   9.458
 30        0.472   0.528   8.458   9.458
 31        0.472   0.528   8.458   9.458
 32        0.472   0.528   8.458   9.458
 33        0.472   0.528   8.458   9.458
 34        0.472   0.528   8.458   9.458
 35        0.472   0.528   8.458   9.458
 36        0.472   0.528   8.458   9.458
 37        0.862   1.694   0.000   2.556
 38        0.862   1.694   0.000   2.556
 39        0.862   1.694   0.000   2.556
 40        0.862   1.694   0.000   2.556
 41        0.862   1.694   0.000   2.556
 42        0.862   1.694   0.000   2.556
 43        0.862   1.694   0.000   2.556
 44        0.862   1.694   0.000   2.556
 45        0.862   1.694   0.000   2.556
 46        0.862   1.694   0.000   2.556
 47        0.862   1.694   0.000   2.556
 48        0.862   1.694   0.000   2.556
 49        0.862   1.694   0.000   2.556
 50        0.862   1.694   0.000   2.556
 51        0.862   1.694   0.000   2.556
 52        0.862   1.694   0.000   2.556
 53        0.862   1.694   0.000   2.556
 54        0.862   1.694   0.000   2.556
 55        0.862   1.694   0.000   2.556
 56        0.862   1.694   0.000   2.556
 57        0.862   1.694   0.000   2.556
 58        0.862   1.694   0.000   2.556
 59        0.862   1.694   0.000   2.556
 60        0.862   1.694   0.000   2.556
 61        0.866   1.780   0.000   2.646
 62        0.866   1.780   0.000   2.646
 63        0.866   1.780   0.000   2.646
 64        0.866   1.780   0.000   2.646
 65        0.866   1.780   0.000   2.646
 66        0.866   1.780   0.000   2.646
 67        0.866   1.780   0.000   2.646
 68        0.866   1.780   0.000   2.646
 69        0.866   1.780   0.000   2.646
 70        0.866   1.780   0.000   2.646
 71        0.866   1.780   0.000   2.646
 72        0.866   1.780   0.000   2.646
 73        0.866   1.780   0.000   2.646
 74        0.866   1.780   0.000   2.646
 75        0.866   1.780   0.000   2.646
 76        0.866   1.780   0.000   2.646
 77        0.866   1.780   0.000   2.646
 78        0.866   1.780   0.000   2.646
 79        0.866   1.780   0.000   2.646
 80        0.866   1.780   0.000   2.646
 81        0.866   1.780   0.000   2.646
 82        0.866   1.780   0.000   2.646
 83        0.866   1.780   0.000   2.646
 84        0.866   1.780   0.000   2.646
 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   1.761   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   1.761   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        1.574   3.529   0.000   5.104
110        1.574   3.529   0.000   5.103
111        1.574   3.529   0.000   5.104
112        1.574   3.529   0.000   5.103
113        1.574   3.529   0.000   5.103
114        1.574   3.529   0.000   5.104
115        1.574   3.529   0.000   5.104
116        1.574   3.529   0.000   5.104
117        1.574   3.529   0.000   5.104
118        1.574   3.529   0.000   5.103
119        1.574   3.529   0.000   5.104
120        1.574   3.529   0.000   5.103
121        1.574   3.529   0.000   5.103
122        1.574   3.529   0.000   5.104
123        1.574   3.529   0.000   5.104
124        1.574   3.529   0.000   5.103
125        1.574   3.529   0.000   5.104
126        1.574   3.529   0.000   5.103
127        1.574   3.529   0.000   5.104
128        1.574   3.529   0.000   5.103
129        1.574   3.529   0.000   5.103
130        1.574   3.529   0.000   5.104
131        1.574   3.529   0.000   5.104
132        1.574   3.529   0.000   5.103
133        1.574   3.529   0.000   5.104
134        1.574   3.529   0.000   5.103
135        1.574   3.529   0.000   5.104
136        1.574   3.529   0.000   5.103
137        1.574   3.529   0.000   5.104
138        1.574   3.529   0.000   5.103
139        1.574   3.529   0.000   5.104
140        1.574   3.529   0.000   5.103
141        1.574   3.529   0.000   5.104
142        1.574   3.529   0.000   5.103
143        1.574   3.529   0.000   5.104
144        1.574   3.529   0.000   5.104
145        1.574   3.529   0.000   5.103
146        1.574   3.529   0.000   5.104
147        1.574   3.529   0.000   5.104
148        1.574   3.529   0.000   5.103
149        1.574   3.529   0.000   5.104
150        1.574   3.529   0.000   5.103
151        1.574   3.529   0.000   5.104
152        1.574   3.529   0.000   5.103
153        1.574   3.529   0.000   5.103
154        1.574   3.529   0.000   5.104
155        1.574   3.529   0.000   5.104
156        1.574   3.529   0.000   5.104
------------------------------------------------
tot      158.974 302.541 101.493 563.007
 
    FORLOC:  cpu time    0.1631: real time    0.1631
    FORNL :  cpu time    2.8903: real time    2.8910
    STRESS:  cpu time    5.0736: real time    5.0749
    FORCOR:  cpu time    0.4985: real time    0.4988
    OFIELD:  cpu time    0.0007: real time    0.0007

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

         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)   -9.92579

 E6    (eV) :    -6.7447
 E8    (eV) :    -3.1811
 % E8        : 32.05
    FORVDW:  cpu time    1.1340: real time    1.1344

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   518.42277   518.42277   518.42277
  Ewald    9883.56226  9883.68133  9883.84457    -0.06487     0.02863     0.01172
  Hartree 22498.77592 22498.89659 22499.21741    -0.06548     0.05616     0.09274
  E(xc)   -3216.41965 -3216.41962 -3216.41977    -0.00011    -0.00006    -0.00020
  Local  -42018.17817-42018.42826-42018.97300     0.13664    -0.09150    -0.12954
  n-local -1484.40203 -1484.40077 -1484.39645    -0.00010    -0.00014    -0.00051
  augment  1184.09431  1184.09557  1184.09376     0.00135     0.00034     0.00027
  Kinetic 12639.48740 12639.49121 12639.49326    -0.00230     0.00361     0.01356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.78324    -5.78322    -5.78330     0.00001    -0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.44043    -0.44439    -0.50075     0.00514    -0.00297    -0.01196
  in kB      -0.14809    -0.14943    -0.16838     0.00173    -0.00100    -0.00402
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4764.86
      direct lattice vectors                 reciprocal lattice vectors
   -16.357546209 -0.000002446 -9.444165879    -0.030566752 -0.021614102 -0.052943043
   -16.357497437  0.000007889  9.444024541    -0.030567210 -0.021614290  0.052943225
   -10.905071940 15.422046143 -0.000019721     0.000000011  0.064842247 -0.000000035

  length of vectors
    18.888133500 18.888020593 18.888094167     0.064841820  0.064842246  0.064842247


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.852E+02 -.184E+02 -.464E-02   -.912E+02 0.182E+02 0.490E-02   0.604E+01 0.145E+00 -.977E-03
   -.851E+02 0.184E+02 -.171E-02   0.912E+02 -.182E+02 0.177E-02   -.604E+01 -.145E+00 -.189E-03
   -.481E+02 -.340E+02 -.642E+02   0.522E+02 0.369E+02 0.675E+02   -.409E+01 -.289E+01 -.337E+01
   0.481E+02 0.340E+02 0.642E+02   -.522E+02 -.369E+02 -.675E+02   0.409E+01 0.289E+01 0.337E+01
   -.481E+02 -.340E+02 0.642E+02   0.522E+02 0.369E+02 -.675E+02   -.409E+01 -.289E+01 0.337E+01
   0.481E+02 0.340E+02 -.642E+02   -.522E+02 -.369E+02 0.675E+02   0.409E+01 0.289E+01 -.337E+01
   0.110E+02 0.864E+02 -.136E-02   -.132E+02 -.921E+02 0.144E-02   0.215E+01 0.564E+01 -.241E-03
   -.110E+02 -.864E+02 -.383E-03   0.132E+02 0.920E+02 0.425E-03   -.215E+01 -.564E+01 -.175E-03
   0.796E+02 -.340E+02 -.956E+01   -.846E+02 0.369E+02 0.114E+02   0.496E+01 -.289E+01 -.186E+01
   -.796E+02 0.340E+02 0.956E+01   0.846E+02 -.369E+02 -.114E+02   -.496E+01 0.289E+01 0.186E+01
   0.796E+02 -.340E+02 0.957E+01   -.846E+02 0.369E+02 -.114E+02   0.496E+01 -.289E+01 0.186E+01
   -.796E+02 0.340E+02 -.957E+01   0.846E+02 -.369E+02 0.114E+02   -.496E+01 0.289E+01 -.186E+01
   -.315E+02 -.340E+02 -.737E+02   0.324E+02 0.369E+02 0.790E+02   -.869E+00 -.289E+01 -.523E+01
   0.315E+02 0.340E+02 0.737E+02   -.324E+02 -.369E+02 -.790E+02   0.869E+00 0.289E+01 0.523E+01
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 -----------------------------------------------------------------------------------------------
   -.501E-01 0.915E-02 -.521E-01   -.817E-13 -.176E-11 -.114E-12   0.503E-01 -.909E-02 0.517E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -13.39341      8.17879     -0.00003        -0.002227     -0.006243     -0.000717
    -30.22668      7.24325     -0.00012        -0.003232      0.006148     -0.000125
    -11.28410      3.58746      4.96663        -0.000103     -0.000146     -0.007837
    -32.33604     11.83460     -4.96674        -0.002326     -0.001757      0.005583
    -11.28414      3.58746     -4.96670         0.000693      0.000321      0.007167
    -32.33602     11.83459      4.96651        -0.000685     -0.000676     -0.006860
     -7.65842      0.06835     -0.00002        -0.005900      0.002047     -0.000158
    -35.96165     15.35374     -0.00008         0.004999     -0.004555     -0.000130
    -15.01670      3.58744     -2.81166         0.004902      0.000941      0.004479
    -28.60338     11.83459      2.81157        -0.005321     -0.000717     -0.004270
    -15.01666      3.58748      2.81159         0.004919      0.000842     -0.004372
    -28.60345     11.83457     -2.81170        -0.006543     -0.000319      0.003773
     -6.41427      3.58748      2.15500        -0.006950     -0.000996     -0.005100
    -37.20583     11.83462     -2.15513         0.006314     -0.000429      0.002476
    -12.52826      0.06836     -2.81160         0.002431      0.004728      0.004252
    -31.09182     15.35369      2.81150        -0.002193     -0.004709     -0.004236
     -9.66090      8.17880     -2.15508        -0.000367     -0.006291     -0.000624
    -33.95926      7.24327      2.15490         0.002457      0.006246     -0.004550
     -9.66082      8.17879      2.15497        -0.005326     -0.005946     -0.008866
    -33.95928      7.24329     -2.15514         0.000938      0.006062      0.001150
    -12.52828      0.06836      2.81160         0.002505      0.003601     -0.004628
    -31.09178     15.35371     -2.81174        -0.002756     -0.005510      0.003813
     -6.41427      3.58747     -2.15506        -0.006415      0.000288      0.002553
    -37.20583     11.83460      2.15491         0.006587     -0.000224     -0.003482
    -14.75218      7.71101      4.07487        -0.003277     -0.000171     -0.002442
    -28.86796      7.71104     -4.07505         0.003865     -0.000153      0.002417
    -19.45745     14.36527     -4.07496        -0.001413     -0.003184      0.002319
    -24.16261      1.05680      4.07482         0.000698      0.003364     -0.002181
    -14.75220      7.71100     -4.07496        -0.004152     -0.000011      0.001902
    -28.86794      7.71101      4.07479         0.003836     -0.000037     -0.002342
    -17.10476      1.05677     -0.00006        -0.003110      0.003526      0.000645
    -26.51536     14.36529     -0.00007         0.002699     -0.004217     -0.000128
    -19.45745     14.36529      4.07487        -0.001046     -0.003802     -0.002000
    -24.16268      1.05678     -4.07502         0.001720      0.003653      0.002722
    -21.81003      7.71104      8.14973        -0.000016      0.000456     -0.004618
    -21.81010      7.71103     -8.14992        -0.000463     -0.000176      0.005003
    -12.34960      8.09752      2.50176         0.014102     -0.002559     -0.002323
    -31.27067      7.32452     -2.50203         0.000580      0.002303      0.010783
    -13.38623      5.16518      4.29748         0.008879     -0.007699     -0.000005
    -30.23401     10.25684     -4.29768         0.005111      0.008080      0.008426
    -10.49730      1.07971     -4.29757        -0.007393      0.002336      0.005059
    -33.12278     14.34239      4.29743         0.005525     -0.006344     -0.002613
     -7.38712      1.07969     -2.50192        -0.000244      0.004428      0.008490
    -36.23296     14.34242      2.50178        -0.000769     -0.008057     -0.007075
    -13.38623      5.16519     -4.29753         0.004811     -0.008821      0.002200
    -30.23391     10.25682      4.29746        -0.000811      0.009319     -0.005586
    -14.83067      1.07973      1.79564         0.010679      0.000349      0.003946
    -28.78951     14.34239     -1.79575        -0.004253     -0.009293     -0.003993
     -7.38711      1.07962      2.50182         0.001663      0.010587     -0.004611
    -36.23300     14.34239     -2.50197         0.000513     -0.002818      0.008512
    -14.83068      1.07972     -1.79568         0.010823      0.000171     -0.004228
    -28.78950     14.34240      1.79560        -0.002977     -0.009514      0.003358
    -12.34959      8.09751     -2.50194         0.008688     -0.001811      0.005989
    -31.27062      7.32456      2.50175        -0.003673      0.002026     -0.008600
     -8.01617      8.09749     -0.00019        -0.009849     -0.001804      0.011245
    -35.60397      7.32458     -0.00020         0.010222      0.001281      0.008071
    -10.49730      1.07963      4.29749        -0.004717      0.009801     -0.001058
    -33.12286     14.34231     -4.29766         0.008309      0.000091      0.006876
     -5.94271      5.16521     -0.00009        -0.004846     -0.009137      0.007894
    -37.67741     10.25687     -0.00016         0.004988      0.009062      0.005141
    -11.60423      8.20089      1.21121        -0.008703     -0.009082     -0.023619
    -32.01579      7.22111     -1.21127        -0.007300      0.009799      0.006994
    -13.18650      3.72558      3.95175         0.002627     -0.007721     -0.014133
    -30.43353     11.69648     -3.95181        -0.013568      0.005632      0.007071
    -11.78806      1.74777     -3.95179        -0.003792      0.008062      0.011869
    -31.83209     13.67429      3.95170         0.007629     -0.008381     -0.013437
     -7.04119      1.74777     -1.21118        -0.008839      0.005632      0.008429
    -36.57886     13.67425      1.21108         0.008889     -0.004318     -0.011632
    -13.18656      3.72554     -3.95178         0.005820     -0.006157      0.012087
    -30.43355     11.69648      3.95166        -0.005900      0.006318     -0.011408
    -13.88579      1.74779      2.74059         0.011035      0.007631     -0.002945
    -29.73429     13.67427     -2.74065        -0.015727     -0.009169     -0.000628
     -7.04119      1.74782      1.21115        -0.010326      0.000725     -0.013269
    -36.57893     13.67431     -1.21127         0.008832     -0.006409      0.010067
    -13.88581      1.74775     -2.74063         0.011186      0.009427      0.002571
    -29.73426     13.67425      2.74053        -0.013277     -0.006803     -0.001896
    -11.60430      8.20094     -1.21122        -0.000315     -0.010191      0.006437
    -32.01584      7.22116      1.21107        -0.001684      0.009685     -0.013303
     -9.50651      8.20091      0.00007        -0.016717     -0.009616     -0.019322
    -34.11355      7.22112     -0.00007         0.010193      0.010334     -0.007866
    -11.78802      1.74782      3.95176        -0.005863      0.003342     -0.014565
    -31.83207     13.67430     -3.95183         0.001323     -0.013093      0.007969
     -6.34197      3.72554      0.00002        -0.013417     -0.007113     -0.006329
    -37.27812     11.69653     -0.00011         0.013055      0.006600     -0.001706
    -12.30580      8.20396     -0.00017         0.012673     -0.007319      0.011348
    -31.31446      7.21809     -0.00015         0.000053      0.007376      0.003508
    -12.02115      3.06627      4.35908         0.006238      0.005426     -0.002458
    -31.59904     12.35572     -4.35929         0.001841      0.000527      0.009849
    -12.02115      3.06627     -4.35917         0.003026      0.003336      0.005119
    -31.59895     12.35576      4.35905        -0.004044     -0.002196     -0.005470
     -7.27215      1.08544     -0.00006        -0.004403      0.008793      0.003157
    -36.34794     14.33657     -0.00011         0.005847     -0.004460      0.001452
    -14.12209      3.06628     -3.14618         0.004843      0.001669      0.004752
    -29.49800     12.35576      3.14610        -0.003781     -0.003311     -0.005135
    -14.12207      3.06630      3.14614         0.005763      0.002957     -0.004088
    -29.49812     12.35572     -3.14627         0.001329     -0.000242      0.009116
     -6.57189      3.06622      1.21291        -0.004405      0.008475      0.004676
    -37.04826     12.35584     -1.21312         0.005787     -0.005288      0.002269
    -12.72144      1.08552     -3.14617         0.003192      0.002340      0.005467
    -30.89862     14.33654      3.14609        -0.004584     -0.004084     -0.004539
    -10.20485      8.20395     -1.21320         0.007944     -0.007070      0.015061
    -33.41534      7.21813      1.21280        -0.002702      0.007048      0.005441
    -10.20486      8.20397      1.21275         0.010334     -0.007965      0.015730
    -33.41536      7.21808     -1.21318        -0.000569      0.007371      0.006795
    -12.72146      1.08549      3.14614         0.004787      0.005791     -0.003572
    -30.89871     14.33650     -3.14631         0.001174     -0.000653      0.009110
     -6.57185      3.06623     -1.21306        -0.005360      0.006381      0.004733
    -37.04821     12.35580      1.21286         0.005538     -0.005283      0.001078
    -13.62833      8.04272      2.40953        -0.004025     -0.000885      0.003611
    -29.99176      7.37930     -2.40972        -0.003977      0.000673     -0.004991
    -14.80802      9.71107      4.45288         0.000129     -0.004129     -0.000536
    -28.81208      5.71098     -4.45299        -0.004937      0.001897     -0.003218
    -17.59040     13.64592     -4.45293        -0.001594      0.004421     -0.002063
    -26.02971      1.77613      4.45281         0.003090     -0.003017      0.000859
    -18.77010     15.31427     -2.40966        -0.000263      0.001715     -0.004539
    -24.85000      0.10780      2.40953         0.001052      0.000003      0.004174
    -14.45276      5.71093     -3.83755         0.001858      0.003982     -0.001342
    -29.16735      9.71106      3.83742        -0.003777     -0.002633      0.002227
    -15.84388      1.77614      1.42791        -0.002187     -0.002501     -0.003540
    -27.77622     13.64588     -1.42801        -0.001679      0.005319      0.002293
    -23.55649      1.77612     -5.88090        -0.002724     -0.005544     -0.001877
    -20.06361     13.64600      5.88081         0.001835      0.002316     -0.002262
    -18.20326      0.10775      1.42787         0.002709      0.001413     -0.003323
    -25.41686     15.31423     -1.42797        -0.004376      0.004412      0.001591
    -15.63243      7.37930     -5.88090         0.003374      0.000770      0.002375
    -27.98769      8.04276      5.88066        -0.006246     -0.000793      0.001610
    -19.80592      7.37932      8.29038        -0.004312      0.001148      0.000812
    -23.81424      8.04274     -8.29055         0.003062     -0.000849     -0.007683
    -22.37682      0.10779     -3.83759        -0.003802     -0.004041     -0.003028
    -21.24329     15.31427      3.83746         0.003557     -0.000032      0.001044
    -22.16532      5.71097      8.29035         0.000459      0.004298      0.000878
    -21.45481      9.71109     -8.29045         0.000094     -0.002008     -0.006919
    -14.45269      5.71094      3.83754        -0.001232      0.004727     -0.000185
    -29.16738      9.71106     -3.83761        -0.006307     -0.001525     -0.003523
    -15.63241      7.37931      5.88078         0.002804      0.000700     -0.002592
    -27.98771      8.04276     -5.88095        -0.007208     -0.000485     -0.002006
    -22.37674      0.10779      3.83745        -0.004309     -0.000293      0.001352
    -21.24333     15.31425     -3.83758         0.003808      0.002913     -0.002232
    -23.55647      1.77615      5.88072        -0.002112     -0.003794     -0.000862
    -20.06364     13.64593     -5.88084         0.002574      0.004690     -0.000269
    -15.84388      1.77613     -1.42792        -0.001862     -0.002070      0.002975
    -27.77617     13.64592      1.42783        -0.002946      0.005269     -0.001358
    -13.62840      8.04275     -2.40967         0.000144     -0.000953     -0.004079
    -29.99176      7.37932      2.40949        -0.001559      0.000694      0.003835
    -22.16537      5.71097     -8.29048        -0.000198      0.001759     -0.007943
    -21.45474      9.71114      8.29038        -0.000549     -0.004631      0.001773
    -14.80805      9.71106     -4.45294         0.002134     -0.003757     -0.000815
    -28.81206      5.71096      4.45279        -0.004355      0.002580      0.002620
    -18.20327      0.10775     -1.42800         0.003035      0.001523      0.003501
    -25.41684     15.31425      1.42784        -0.004412      0.004898     -0.001305
    -17.59041     13.64593      4.45289        -0.003054      0.002237      0.000271
    -26.02971      1.77613     -4.45297        -0.000284     -0.005859     -0.003531
    -19.80598      7.37929     -8.29045        -0.002007      0.001006     -0.007798
    -23.81417      8.04275      8.29030         0.005039     -0.000996     -0.000974
    -18.77005     15.31427      2.40957        -0.001573     -0.001484      0.003613
    -24.85003      0.10782     -2.40970         0.000318     -0.001769     -0.003943
 -----------------------------------------------------------------------------------
    total drift:                                0.000229      0.000068     -0.000397


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1128.50444617 eV

  energy  without entropy=    -1128.50444617  energy(sigma->0) =    -1128.50444617
 


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


    POTLOK:  cpu time    1.5363: real time    1.5517


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


 stress matrix after NEB project (eV)
     -0.44043      0.00514     -0.01196
      0.00514     -0.44439     -0.00297
     -0.01196     -0.00297     -0.50075
  FORCES: max atom, RMS     0.027300    0.009929
  FORCE total and by dimension    0.124017    0.023619
  Stress total and by dimension    0.801608    0.500754
 writing wavefunctions
     LOOP+:  cpu time   50.9777: real time   51.1652
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.636   0.049   0.000   0.685
  2        0.636   0.049   0.000   0.685
  3        0.636   0.049   0.000   0.685
  4        0.636   0.049   0.000   0.685
  5        0.636   0.049   0.000   0.685
  6        0.636   0.049   0.000   0.685
  7        0.636   0.049   0.000   0.685
  8        0.636   0.049   0.000   0.685
  9        0.636   0.049   0.000   0.685
 10        0.636   0.049   0.000   0.685
 11        0.636   0.049   0.000   0.685
 12        0.636   0.049   0.000   0.685
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.636   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.685
 18        0.636   0.049   0.000   0.685
 19        0.636   0.049   0.000   0.684
 20        0.636   0.049   0.000   0.685
 21        0.636   0.049   0.000   0.685
 22        0.636   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.685
 24        0.636   0.049   0.000   0.685
 25        0.472   0.528   8.458   9.458
 26        0.472   0.528   8.458   9.458
 27        0.472   0.528   8.458   9.458
 28        0.472   0.528   8.458   9.458
 29        0.472   0.528   8.458   9.458
 30        0.472   0.528   8.458   9.458
 31        0.472   0.528   8.458   9.458
 32        0.472   0.528   8.458   9.458
 33        0.472   0.528   8.458   9.458
 34        0.472   0.528   8.458   9.458
 35        0.472   0.528   8.458   9.458
 36        0.472   0.528   8.458   9.458
 37        0.862   1.694   0.000   2.556
 38        0.862   1.694   0.000   2.556
 39        0.862   1.694   0.000   2.556
 40        0.862   1.694   0.000   2.556
 41        0.862   1.694   0.000   2.556
 42        0.862   1.694   0.000   2.556
 43        0.862   1.694   0.000   2.556
 44        0.862   1.694   0.000   2.556
 45        0.862   1.694   0.000   2.556
 46        0.862   1.694   0.000   2.556
 47        0.862   1.694   0.000   2.556
 48        0.862   1.694   0.000   2.556
 49        0.862   1.694   0.000   2.556
 50        0.862   1.694   0.000   2.556
 51        0.862   1.694   0.000   2.556
 52        0.862   1.694   0.000   2.556
 53        0.862   1.694   0.000   2.556
 54        0.862   1.694   0.000   2.556
 55        0.862   1.694   0.000   2.556
 56        0.862   1.694   0.000   2.556
 57        0.862   1.694   0.000   2.556
 58        0.862   1.694   0.000   2.556
 59        0.862   1.694   0.000   2.556
 60        0.862   1.694   0.000   2.556
 61        0.866   1.780   0.000   2.646
 62        0.866   1.780   0.000   2.646
 63        0.866   1.780   0.000   2.646
 64        0.866   1.780   0.000   2.646
 65        0.866   1.780   0.000   2.646
 66        0.866   1.780   0.000   2.646
 67        0.866   1.780   0.000   2.646
 68        0.866   1.780   0.000   2.646
 69        0.866   1.780   0.000   2.646
 70        0.866   1.780   0.000   2.646
 71        0.866   1.780   0.000   2.646
 72        0.866   1.780   0.000   2.646
 73        0.866   1.780   0.000   2.646
 74        0.866   1.780   0.000   2.646
 75        0.866   1.780   0.000   2.646
 76        0.866   1.780   0.000   2.646
 77        0.866   1.780   0.000   2.646
 78        0.866   1.780   0.000   2.646
 79        0.866   1.780   0.000   2.646
 80        0.866   1.780   0.000   2.646
 81        0.866   1.780   0.000   2.646
 82        0.866   1.780   0.000   2.646
 83        0.866   1.780   0.000   2.646
 84        0.866   1.780   0.000   2.646
 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   1.761   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   1.761   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        1.574   3.529   0.000   5.104
110        1.574   3.529   0.000   5.103
111        1.574   3.529   0.000   5.104
112        1.574   3.529   0.000   5.103
113        1.574   3.529   0.000   5.103
114        1.574   3.529   0.000   5.104
115        1.574   3.529   0.000   5.104
116        1.574   3.529   0.000   5.104
117        1.574   3.529   0.000   5.104
118        1.574   3.529   0.000   5.103
119        1.574   3.529   0.000   5.104
120        1.574   3.529   0.000   5.103
121        1.574   3.529   0.000   5.103
122        1.574   3.529   0.000   5.104
123        1.574   3.529   0.000   5.104
124        1.574   3.529   0.000   5.103
125        1.574   3.529   0.000   5.104
126        1.574   3.529   0.000   5.103
127        1.574   3.529   0.000   5.104
128        1.574   3.529   0.000   5.103
129        1.574   3.529   0.000   5.103
130        1.574   3.529   0.000   5.104
131        1.574   3.529   0.000   5.104
132        1.574   3.529   0.000   5.103
133        1.574   3.529   0.000   5.104
134        1.574   3.529   0.000   5.103
135        1.574   3.529   0.000   5.104
136        1.574   3.529   0.000   5.103
137        1.574   3.529   0.000   5.104
138        1.574   3.529   0.000   5.103
139        1.574   3.529   0.000   5.104
140        1.574   3.529   0.000   5.103
141        1.574   3.529   0.000   5.104
142        1.574   3.529   0.000   5.103
143        1.574   3.529   0.000   5.104
144        1.574   3.529   0.000   5.104
145        1.574   3.529   0.000   5.103
146        1.574   3.529   0.000   5.104
147        1.574   3.529   0.000   5.104
148        1.574   3.529   0.000   5.103
149        1.574   3.529   0.000   5.104
150        1.574   3.529   0.000   5.103
151        1.574   3.529   0.000   5.104
152        1.574   3.529   0.000   5.103
153        1.574   3.529   0.000   5.103
154        1.574   3.529   0.000   5.104
155        1.574   3.529   0.000   5.104
156        1.574   3.529   0.000   5.104
------------------------------------------------
tot      158.974 302.541 101.493 563.007
 

 total amount of memory used by VASP on root node   105171. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19691. kBytes
   fftplans  :      13626. kBytes
   grid      :      28035. kBytes
   one-center:        124. kBytes
   wavefun   :      13695. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      129.320
                            User time (sec):      127.507
                          System time (sec):        1.813
                         Elapsed time (sec):      131.465
  
                   Maximum memory used (kb):      379060.
                   Average memory used (kb):           0.
  
                          Minor page faults:        86300
                          Major page faults:            8
                 Voluntary context switches:         8366
