 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.09.08  18:40:20
 running on   80 total cores
 distrk:  each k-point on   80 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,    8 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  0.234  0.233  0.530-  85 1.09
   2  0.767  0.766  0.470-  86 1.09
   3  0.005  0.530  0.233-  87 1.09
   4  0.995  0.470  0.767-  88 1.09
   5  0.530  0.005  0.233-  89 1.09
   6  0.470  0.995  0.767-  90 1.09
   7  0.234  0.233  0.003-  91 1.09
   8  0.767  0.766  0.997-  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  0.007  0.232  0.231-  97 1.09
  14  0.996  0.765  0.770-  98 1.09
  15  0.530  0.233  0.005-  99 1.09
  16  0.470  0.767  0.995- 100 1.09
  17  0.234  0.005  0.530- 101 1.09
  18  0.767  0.994  0.470- 102 1.09
  19  0.006  0.233  0.530- 103 1.09
  20  0.995  0.766  0.470- 104 1.09
  21  0.233  0.530  0.005- 105 1.09
  22  0.767  0.470  0.995- 106 1.09
  23  0.235  0.004  0.230- 107 1.09
  24  0.768  0.993  0.769- 108 1.09
  25  0.069  0.500  0.500- 109 2.03 135 2.03 133 2.04 111 2.04  26 2.59
  26  0.932  0.499  0.500- 110 2.03 136 2.03 112 2.04 134 2.04  25 2.59
  27  0.501  0.068  0.931- 115 2.03 140 2.03 113 2.04 138 2.04  28 2.59
  28  0.500  0.931  0.068- 139 2.03 116 2.03 137 2.04 114 2.04  27 2.59
  29  0.501  0.068  0.500- 143 2.03 125 2.03 147 2.04 117 2.04  30 2.59
  30  0.500  0.931  0.500- 144 2.03 126 2.03 118 2.04 148 2.04  29 2.59
  31  0.500  0.500  0.069- 141 2.04 149 2.04 119 2.04 123 2.04  32 2.59
  32  0.500  0.500  0.931- 120 2.04 124 2.04 150 2.04 142 2.04  31 2.59
  33  0.069  0.500  0.932- 122 2.03 155 2.03 130 2.04 151 2.04  34 2.59
  34  0.932  0.499  0.069- 156 2.03 121 2.03 152 2.04 129 2.04  33 2.59
  35  0.059  0.941  0.500- 127 2.02 154 2.02 146 2.02 131 2.02  36 2.49
  36  0.927  0.073  0.500- 157 1.85 128 2.13 153 2.13 145 2.14 132 2.14  35 2.49
  37  0.071  0.335  0.525- 136 1.28 109 1.28  61 1.49
  38  0.930  0.664  0.475- 110 1.28 135 1.28  62 1.49
  39  0.070  0.525  0.335- 112 1.28 133 1.28  63 1.49
  40  0.930  0.475  0.665- 134 1.28 111 1.28  64 1.49
  41  0.525  0.070  0.070- 138 1.28 114 1.28  65 1.49
  42  0.476  0.930  0.930- 113 1.28 137 1.28  66 1.49
  43  0.336  0.070  0.068- 115 1.28 139 1.28  67 1.49
  44  0.665  0.929  0.931- 140 1.28 116 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  0.071  0.335  0.069- 121 1.28 155 1.28  73 1.49
  50  0.929  0.664  0.932- 156 1.28 122 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- 142 1.28 123 1.28  76 1.49
  53  0.336  0.070  0.525- 143 1.28 126 1.28  77 1.49
  54  0.665  0.929  0.475- 125 1.28 144 1.28  78 1.49
  55  0.069  0.074  0.526- 128 1.27 154 1.29  79 1.49
  56  0.926  0.931  0.474- 153 1.27 127 1.29  80 1.49
  57  0.070  0.524  0.070- 152 1.28 130 1.28  81 1.49
  58  0.930  0.475  0.930- 129 1.28 151 1.28  82 1.49
  59  0.070  0.072  0.331- 145 1.27 131 1.29  83 1.48
  60  0.928  0.930  0.669- 132 1.27 146 1.29  84 1.48
  61  0.115  0.242  0.531- 103 1.40  85 1.40  37 1.49
  62  0.886  0.757  0.469-  86 1.40 104 1.40  38 1.49
  63  0.114  0.531  0.242-  87 1.40  95 1.40  39 1.49
  64  0.886  0.469  0.758-  88 1.40  96 1.40  40 1.49
  65  0.531  0.114  0.114-  89 1.40  99 1.40  41 1.49
  66  0.469  0.886  0.886-  90 1.40 100 1.40  42 1.49
  67  0.243  0.114  0.111-  91 1.40 107 1.40  43 1.49
  68  0.758  0.885  0.888- 108 1.40  92 1.40  44 1.49
  69  0.531  0.114  0.242-  89 1.40  93 1.40  45 1.49
  70  0.469  0.886  0.758-  90 1.40  94 1.40  46 1.49
  71  0.242  0.531  0.114- 105 1.40  95 1.40  47 1.49
  72  0.758  0.469  0.886- 106 1.40  96 1.40  48 1.49
  73  0.115  0.242  0.112-  97 1.40  91 1.40  49 1.49
  74  0.886  0.757  0.889-  92 1.40  98 1.40  50 1.49
  75  0.531  0.242  0.114-  99 1.40  93 1.40  51 1.49
  76  0.469  0.758  0.886- 100 1.40  94 1.40  52 1.49
  77  0.243  0.114  0.531-  85 1.40 101 1.40  53 1.49
  78  0.758  0.885  0.469- 102 1.40  86 1.40  54 1.49
  79  0.115  0.114  0.532- 101 1.40 103 1.40  55 1.49
  80  0.886  0.885  0.468- 104 1.40 102 1.40  56 1.49
  81  0.114  0.531  0.114-  87 1.40 105 1.40  57 1.49
  82  0.886  0.469  0.886-  88 1.40 106 1.40  58 1.49
  83  0.116  0.113  0.239- 107 1.39  97 1.40  59 1.48
  84  0.887  0.884  0.761-  98 1.39 108 1.40  60 1.48
  85  0.200  0.199  0.531-   1 1.09  61 1.40  77 1.40
  86  0.801  0.800  0.469-   2 1.09  78 1.40  62 1.40
  87  0.071  0.531  0.199-   3 1.09  81 1.40  63 1.40
  88  0.929  0.469  0.801-   4 1.09  64 1.40  82 1.40
  89  0.531  0.071  0.199-   5 1.09  69 1.40  65 1.40
  90  0.469  0.929  0.801-   6 1.09  66 1.40  70 1.40
  91  0.201  0.199  0.069-   7 1.09  67 1.40  73 1.40
  92  0.801  0.799  0.931-   8 1.09  74 1.40  68 1.40
  93  0.531  0.199  0.199-   9 1.09  75 1.40  69 1.40
  94  0.469  0.801  0.801-  10 1.09  76 1.40  70 1.40
  95  0.199  0.531  0.199-  11 1.09  71 1.40  63 1.40
  96  0.801  0.469  0.801-  12 1.09  72 1.40  64 1.40
  97  0.073  0.199  0.197-  13 1.09  73 1.40  83 1.40
  98  0.930  0.799  0.803-  14 1.09  84 1.39  74 1.40
  99  0.531  0.199  0.071-  15 1.09  75 1.40  65 1.40
 100  0.469  0.801  0.929-  16 1.09  76 1.40  66 1.40
 101  0.200  0.071  0.532-  17 1.09  79 1.40  77 1.40
 102  0.801  0.928  0.468-  18 1.09  78 1.40  80 1.40
 103  0.072  0.199  0.532-  19 1.09  61 1.40  79 1.40
 104  0.929  0.800  0.468-  20 1.09  80 1.40  62 1.40
 105  0.199  0.531  0.071-  21 1.09  71 1.40  81 1.40
 106  0.801  0.469  0.929-  22 1.09  72 1.40  82 1.40
 107  0.201  0.070  0.197-  23 1.09  83 1.39  67 1.40
 108  0.801  0.927  0.803-  24 1.09  68 1.40  84 1.40
 109  0.116  0.371  0.521-  37 1.28  25 2.03
 110  0.885  0.629  0.479-  38 1.28  26 2.03
 111  0.007  0.479  0.630-  40 1.28  25 2.04
 112  0.993  0.521  0.370-  39 1.28  26 2.04
 113  0.479  0.007  0.884-  42 1.28  27 2.04
 114  0.521  0.993  0.115-  41 1.28  28 2.04
 115  0.372  0.115  0.991-  43 1.28  27 2.03
 116  0.629  0.884  0.008-  44 1.28  28 2.03
 117  0.522  0.115  0.370-  45 1.28  29 2.04
 118  0.479  0.885  0.630-  46 1.28  30 2.04
 119  0.370  0.521  0.115-  47 1.28  31 2.04
 120  0.630  0.479  0.885-  48 1.28  32 2.04
 121  0.994  0.370  0.115-  49 1.28  34 2.03
 122  0.007  0.629  0.886-  50 1.28  33 2.03
 123  0.479  0.630  0.007-  52 1.28  31 2.04
 124  0.521  0.370  0.993-  51 1.28  32 2.04
 125  0.630  0.006  0.478-  54 1.28  29 2.03
 126  0.371  0.993  0.522-  53 1.28  30 2.03
 127  0.004  0.889  0.479-  56 1.29  35 2.02
 128  0.992  0.120  0.524-  55 1.27  36 2.13
 129  0.885  0.478  0.007-  58 1.28  34 2.04
 130  0.115  0.521  0.993-  57 1.28  33 2.04
 131  0.113  0.995  0.371-  59 1.29  35 2.02
 132  0.882  0.006  0.636-  60 1.27  36 2.14
 133  0.115  0.521  0.370-  39 1.28  25 2.04
 134  0.885  0.478  0.630-  40 1.28  26 2.04
 135  0.007  0.629  0.478-  38 1.28  25 2.03
 136  0.994  0.370  0.522-  37 1.28  26 2.03
 137  0.479  0.885  0.007-  42 1.28  28 2.04
 138  0.522  0.115  0.993-  41 1.28  27 2.04
 139  0.371  0.993  0.114-  43 1.28  28 2.03
 140  0.630  0.006  0.885-  44 1.28  27 2.03
 141  0.521  0.370  0.115-  51 1.28  31 2.04
 142  0.479  0.630  0.885-  52 1.28  32 2.04
 143  0.371  0.115  0.521-  53 1.28  29 2.03
 144  0.629  0.884  0.479-  54 1.28  30 2.03
 145  0.994  0.118  0.364-  59 1.27  36 2.14
 146  0.005  0.887  0.629-  60 1.29  35 2.02
 147  0.479  0.007  0.630-  46 1.28  29 2.04
 148  0.521  0.993  0.370-  45 1.28  30 2.04
 149  0.630  0.479  0.007-  48 1.28  31 2.04
 150  0.370  0.521  0.993-  47 1.28  32 2.04
 151  0.007  0.478  0.885-  58 1.28  33 2.04
 152  0.993  0.521  0.116-  57 1.28  34 2.04
 153  0.880  0.008  0.476-  56 1.27  36 2.13
 154  0.111  0.996  0.521-  55 1.29  35 2.02
 155  0.116  0.371  0.992-  49 1.28  33 2.03
 156  0.884  0.628  0.009-  50 1.28  34 2.03
 157  0.830  0.171  0.499-  36 1.85
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    448
   number of dos      NEDOS =    301   number of ions     NIONS =    157
   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  49
 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  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  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 =     726.0000    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 =  0.56E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      30.35       204.81
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.874388  1.652353 10.402389  0.764554
  Thomas-Fermi vector in A             =   1.993912
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           85
 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 :     4764.85
      direct lattice vectors                 reciprocal lattice vectors
    18.888100000  0.000000000  0.000000000     0.052943388 -0.030566386 -0.021614156
     9.443885803 16.357553758  0.000000000     0.000000000  0.061133835 -0.021614271
     9.444050000  5.452568764 15.422053530     0.000000000  0.000000000  0.064842208

  length of vectors
    18.888100000 18.888000000 18.888100000     0.064841946  0.064842290  0.064842208


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4764.85
      direct lattice vectors                 reciprocal lattice vectors
    18.888100000  0.000000000  0.000000000     0.052943388 -0.030566386 -0.021614156
     9.443885803 16.357553758  0.000000000     0.000000000  0.061133835 -0.021614271
     9.444050000  5.452568764 15.422053530     0.000000000  0.000000000  0.064842208

  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) 
   0.23431095  0.23297094  0.52972193
   0.76700829  0.76569837  0.47029535
   0.00470587  0.52965145  0.23282567
   0.99534993  0.47019474  0.76723181
   0.52979863  0.00464542  0.23277510
   0.47034252  0.99529735  0.76717604
   0.23442252  0.23319752  0.00267928
   0.76673415  0.76559440  0.99736264
   0.52983438  0.23278525  0.23277704
   0.47027035  0.76715247  0.76721495
   0.23284876  0.52972569  0.23279001
   0.76720782  0.47016526  0.76722857
   0.00659456  0.23206075  0.23102760
   0.99558537  0.76477358  0.76981058
   0.52982789  0.23279613  0.00460055
   0.47026465  0.76715696  0.99536550
   0.23418709  0.00469331  0.53004355
   0.76724555  0.99399464  0.46971241
   0.00602038  0.23277925  0.53025299
   0.99531413  0.76580168  0.46993223
   0.23284480  0.52973098  0.00463946
   0.76720119  0.47016556  0.99540635
   0.23508936  0.00443740  0.23034740
   0.76802462  0.99335949  0.76894559
   0.06865787  0.49993311  0.50000605
   0.93176300  0.49921151  0.50013508
   0.50114688  0.06816975  0.93086760
   0.50025111  0.93133852  0.06843382
   0.50078481  0.06823402  0.49987053
   0.50006642  0.93133535  0.49999956
   0.50003758  0.49996056  0.06855637
   0.50003695  0.49996000  0.93144859
   0.06864341  0.49972872  0.93159773
   0.93181562  0.49881944  0.06917367
   0.05889699  0.94105351  0.50005727
   0.92708030  0.07307398  0.49987053
   0.07115341  0.33510161  0.52493009
   0.92964063  0.66408614  0.47511831
   0.07022441  0.52455630  0.33502413
   0.92995349  0.47502092  0.66506448
   0.52504115  0.07003404  0.06999716
   0.47550714  0.92976119  0.92975102
   0.33636703  0.07044444  0.06830932
   0.66513878  0.92873135  0.93108353
   0.52497683  0.07003937  0.33494437
   0.47543834  0.92977780  0.66497824
   0.33505692  0.52477253  0.07008535
   0.66497866  0.47521388  0.92990729
   0.07128526  0.33485056  0.06889485
   0.92948201  0.66360003  0.93180976
   0.52478399  0.33501734  0.07009832
   0.47522511  0.66494169  0.92991961
   0.33591924  0.07034610  0.52487368
   0.66489674  0.92885793  0.47506903
   0.06860701  0.07353334  0.52579703
   0.92646579  0.93140260  0.47420987
   0.07024132  0.52446787  0.07026756
   0.92995928  0.47494105  0.93002336
   0.07024293  0.07226200  0.33143835
   0.92777611  0.92972984  0.66856272
   0.11492078  0.24203292  0.53139421
   0.88621517  0.75713351  0.46865030
   0.11359812  0.53113165  0.24173110
   0.88643858  0.46883080  0.75826737
   0.53116367  0.11356150  0.11353028
   0.46886356  0.88640359  0.88644745
   0.24341681  0.11381695  0.11139762
   0.75820489  0.88478296  0.88843357
   0.53116701  0.11355540  0.24173953
   0.46886454  0.88640373  0.75827256
   0.24179287  0.53118684  0.11351212
   0.75822043  0.46887772  0.88645328
   0.11520894  0.24179219  0.11157334
   0.88614628  0.75655478  0.88867737
   0.53112339  0.24177342  0.11355167
   0.46881284  0.75820652  0.88649154
   0.24287634  0.11377891  0.53133586
   0.75796786  0.88509298  0.46859453
   0.11484035  0.11396012  0.53177159
   0.88604211  0.88515785  0.46823855
   0.11359855  0.53112993  0.11355816
   0.88643494  0.46882563  0.88648117
   0.11582634  0.11334382  0.23893186
   0.88670142  0.88412418  0.76108736
   0.20038981  0.19925819  0.53144738
   0.80073488  0.79961939  0.46854850
   0.07064450  0.53131020  0.19903186
   0.92936229  0.46868227  0.80098477
   0.53131274  0.07063349  0.19902343
   0.46868535  0.92935795  0.80097245
   0.20069990  0.19928029  0.06856804
   0.80068161  0.79929239  0.93147323
   0.53133293  0.19904529  0.19902473
   0.46865603  0.80092905  0.80100228
   0.19907200  0.53134092  0.19900203
   0.80094769  0.46866624  0.80098153
   0.07254012  0.19885349  0.19669689
   0.92963119  0.79882880  0.80331585
   0.53132660  0.19905295  0.07059436
   0.46864986  0.80093172  0.92941449
   0.20023422  0.07065081  0.53166785
   0.80060311  0.92804285  0.46815166
   0.07196500  0.19940605  0.53183644
   0.92934831  0.79976667  0.46832674
   0.19906767  0.53134826  0.07058917
   0.80094225  0.46866875  0.92941254
   0.20110627  0.07038203  0.19675720
   0.80119408  0.92741739  0.80331131
   0.11606839  0.37067167  0.52148049
   0.88462610  0.62861804  0.47860682
   0.00695425  0.47857569  0.62969630
   0.99329526  0.52086345  0.37043056
   0.47929339  0.00665539  0.88448662
   0.52148184  0.99303205  0.11517597
   0.37184306  0.11545308  0.99134009
   0.62947545  0.88389698  0.00812603
   0.52188361  0.11499653  0.37023798
   0.47870074  0.88471165  0.62967231
   0.37040430  0.52137058  0.11519024
   0.62963926  0.47859575  0.88480759
   0.99431558  0.36954490  0.11453857
   0.00650730  0.62877824  0.88624579
   0.47862895  0.62959513  0.00696989
   0.52140443  0.37035487  0.99304026
   0.63009323  0.00583347  0.47845314
   0.37087467  0.99331517  0.52150902
   0.00377597  0.88850557  0.47909573
   0.99213300  0.11972870  0.52385242
   0.88503340  0.47793241  0.00721953
   0.11529747  0.52118190  0.99316475
   0.11301741  0.99517100  0.37109974
   0.88215612  0.00628453  0.63631669
   0.11528784  0.52129407  0.37033265
   0.88499707  0.47811438  0.62976892
   0.00667235  0.62912862  0.47848362
   0.99417344  0.36990094  0.52155700
   0.47877745  0.88470752  0.00685901
   0.52205025  0.11495615  0.99279969
   0.37118697  0.99341694  0.11387459
   0.63044073  0.00569942  0.88543980
   0.52140177  0.37035724  0.11519737
   0.47862731  0.62959478  0.88481407
   0.37138490  0.11535992  0.52139165
   0.62932518  0.88394043  0.47852253
   0.99370429  0.11797394  0.36359101
   0.00486796  0.88687138  0.62897395
   0.47912868  0.00670696  0.62957310
   0.52142219  0.99303800  0.37031126
   0.62964108  0.47859445  0.00696470
   0.37040384  0.52136591  0.99303637
   0.00696576  0.47849000  0.88484974
   0.99335066  0.52067601  0.11553714
   0.88034746  0.00792678  0.47601183
   0.11143661  0.99617614  0.52104345
   0.11612616  0.37050343  0.99185364
   0.88446490  0.62812932  0.00877769
   0.82965120  0.17122242  0.49905287
 
 position of ions in cartesian coordinates  (Angst):
  11.62856000  6.69918000  8.16940000
  26.15999000 15.08927000  7.25292000
   7.28967000  9.93330000  3.59065000
  30.48651000 11.87462000 11.83229000
  12.24910000  1.34521000  3.58987000
  25.52860000 20.46371000 11.83143000
   6.65539000  3.82915000  0.04132000
  31.13148000 17.96144000 15.38138000
  14.40432000  5.07703000  3.58990000
  23.37303000 16.73203000 11.83203000
  11.59922000  9.93432000  3.59010000
  26.17703000 11.87412000 11.83224000
   4.49795000  5.05564000  3.56292000
  33.29728000 16.70727000 11.87206000
  12.24939000  3.83306000  0.07095000
  25.52763000 17.97611000 15.35058000
   9.47343000  2.96687000  8.17436000
  28.31497000 18.82046000  7.24393000
   7.31979000  6.69894000  8.17759000
  30.46980000 15.08898000  7.24732000
   9.44453000  8.69040000  0.07155000
  28.33183000 13.11828000 15.35121000
   6.65771000  1.32857000  3.55243000
  31.14966000 20.44166000 11.85872000
  10.74021000 10.90400000  7.71112000
  27.03703000 10.89290000  7.71311000
  18.90066000  6.19071000 14.35589000
  18.89054000 15.60756000  1.05539000
  14.82407000  3.84172000  7.70903000
  22.96275000 17.96065000  7.71102000
  14.81378000  8.55194000  1.05728000
  22.96296000 13.25691000 14.36485000
  14.81398000 13.25394000 14.36715000
  22.96430000  8.53664000  1.06680000
  14.72222000 18.11993000  7.71191000
  22.92169000  3.92089000  7.70903000
   9.46608000  8.34366000  8.09550000
  28.31774000 13.45344000  7.32730000
   9.44424000 10.40720000  5.16676000
  28.33200000 11.39649000 10.25666000
  11.23948000  1.52725000  1.07950000
  26.54260000 20.27815000 14.33867000
   7.66372000  1.52476000  1.05347000
  30.12724000 20.26857000 14.35922000
  13.74049000  2.97198000  5.16553000
  24.04093000 18.83473000 10.25533000
  11.94637000  8.96614000  1.08086000
  25.83014000 12.84372000 14.34108000
   5.15938000  5.85299000  1.06250000
  32.62317000 15.93563000 14.37042000
  13.73805000  5.86228000  1.08106000
  24.03794000 15.94727000 14.34127000
  11.96615000  4.01260000  8.09463000
  25.81724000 17.78419000  7.32654000
   6.95595000  4.06977000  8.10887000
  30.77370000 17.82113000  7.31329000
   6.94335000  8.96215000  1.08367000
  30.83364000 12.83989000 14.34287000
   5.13931000  2.98922000  5.11146000
  32.61813000 18.85349000 10.31061000
   9.47488000  6.85653000  8.19519000
  28.31516000 14.94020000  7.22755000
   9.44452000 10.00607000  3.72799000
  28.33184000 11.80343000 11.69404000
  12.17732000  2.47662000  1.75087000
  25.59869000 19.33281000 13.67084000
   6.72460000  2.46917000  1.71798000
  31.06725000 19.31713000 13.70147000
  13.38814000  3.17559000  3.72812000
  24.38822000 18.63393000 11.69412000
  10.65549000  9.30785000  1.75059000
  27.12108000 12.50314000 13.67093000
   5.51324000  4.56349000  1.72069000
  32.27515000 17.22096000 13.70523000
  13.38758000  4.57397000  1.75120000
  24.38747000 17.23606000 13.67152000
  10.67995000  4.75829000  8.19429000
  27.10072000 17.03300000  7.22669000
   8.26742000  4.76363000  8.20101000
  29.51705000 17.03212000  7.22120000
   8.23404000  9.30717000  1.75130000
  29.54258000 12.50244000 13.67136000
   5.51463000  3.15682000  3.68482000
  32.28542000 18.61199000 11.73753000
  10.68577000  6.15713000  8.19601000
  27.10087000 15.63461000  7.22598000
   8.23164000  9.77617000  3.06948000
  29.54461000 12.03392000 12.35283000
  12.58213000  2.24058000  3.06935000
  25.19375000 19.56938000 12.35264000
   6.32038000  3.63361000  1.05746000
  31.46866000 18.15339000 14.36523000
  13.79523000  4.34109000  3.06937000
  23.98061000 17.46876000 12.35310000
  10.65740000  9.77651000  3.06902000
  27.11892000 12.03364000 12.35278000
   5.10571000  4.32526000  3.03347000
  32.68957000 17.44702000 12.38878000
  12.58228000  3.64094000  1.08871000
  25.19325000 18.16898000 14.33348000
   9.47036000  4.05463000  8.19941000
  28.30745000 17.73314000  7.21986000
   8.26514000  6.16167000  8.20201000
  29.52943000 15.63581000  7.22256000
   9.44465000  9.07645000  1.08863000
  28.33175000 12.73396000 14.33345000
   6.32138000  2.22411000  3.03440000
  31.47797000 19.55039000 12.38871000
  10.61778000  8.90669000  8.04230000
  27.16549000 12.89229000  7.38110000
  10.59785000 11.26179000  9.71121000
  27.17880000 10.53985000  5.71280000
  17.46893000  4.93159000 13.64060000
  20.31561000 16.87158000  1.77625000
  17.47600000  7.29388000 15.28850000
  20.31376000 14.50270000  0.12532000
  14.43995000  3.89981000  5.70983000
  23.34352000 17.90505000  9.71084000
  13.00786000  9.15643000  1.77647000
  24.76866000 12.65313000 13.64555000
  23.35238000  6.66938000  1.76642000
  14.43077000 15.11759000 13.66773000
  15.05204000 10.33664000  0.10749000
  22.72425000 11.47272000 15.31472000
  16.47489000  2.70422000  7.37873000
  21.31103000 19.09177000  8.04274000
  12.98687000 17.14608000  7.38864000
  24.81750000  4.81481000  8.07888000
  21.29832000  7.85717000  0.11134000
  16.47923000 13.94056000 15.31664000
  15.03765000 18.30201000  5.72312000
  22.73101000  3.57236000  9.81331000
  10.59805000 10.54636000  5.71129000
  27.17874000 11.25464000  9.71233000
  10.58627000 12.89997000  7.37920000
  27.19696000  8.89450000  8.04348000
  17.46305000 14.50905000  0.10578000
  20.32222000  7.29371000 15.31101000
  17.46817000 16.87078000  1.75618000
  20.32379000  4.92115000 13.65530000
  14.43383000  6.68626000  1.77658000
  23.34241000 15.12314000 13.64565000
  13.02825000  4.72993000  8.04093000
  24.75378000 17.06828000  7.37980000
  23.31709000  3.91227000  5.60732000
  14.40752000 17.93657000  9.70007000
  15.05889000  3.54250000  9.70931000
  22.72405000 18.26282000  5.71096000
  16.47829000  7.86661000  0.10741000
  21.29823000 13.94287000 15.31466000
  13.00694000 12.65163000 13.64620000
  24.77085000  9.14696000  1.78182000
  21.19843000  2.72515000  7.34108000
  16.43336000 19.13603000  8.03556000
  15.05951000 11.46868000 15.29642000
  22.72074000 10.32252000  0.13537000
  22.00062000  5.52190000  7.69642000
 


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


 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   153140. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19787. kBytes
   fftplans  :      15970. kBytes
   grid      :      52299. kBytes
   one-center:        248. kBytes
   wavefun   :      34836. kBytes
 
     INWAV:  cpu time    3.2417: real time    3.3143
 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          411 (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    0.0089: real time    0.0089


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


    POTLOK:  cpu time    0.8152: real time    0.8207
    SETDIJ:  cpu time    0.0356: real time    0.0357
    TRIAL :  cpu time    7.2485: real time    7.2947
    CORREC:  cpu time    3.3448: real time    3.3576
    CHARGE:  cpu time    0.9833: real time    0.9883
    --------------------------------------------
      LOOP:  cpu time   12.4424: real time   12.5119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1122044E+04  (-0.5163454E-08)
 number of electron     726.0000063 magnetization       2.0000001
 augmentation part       88.3712246 magnetization       0.7772821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       526.27278765
  Ewald energy   TEWEN  =     29616.90770315
  -Hartree energ DENC   =    -67834.69468248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2087.14835396
  PAW double counting   =     67105.56300824   -66542.92433620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7877.24777003
  atomic energy  EATOM  =     41796.93062539
  ---------------------------------------------------
  free energy    TOTEN  =     -1122.04431031 eV

  energy without entropy =    -1122.04431031  energy(sigma->0) =    -1122.04431031


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




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


    POTLOK:  cpu time    0.8138: real time    0.8153
    SETDIJ:  cpu time    0.0365: real time    0.0368
    TRIAL :  cpu time    7.3149: real time    7.3664
    CORREC:  cpu time    3.3769: real time    3.3885
    CHARGE:  cpu time    0.9854: real time    0.9892
    --------------------------------------------
      LOOP:  cpu time   12.5285: real time   12.5974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4511094E-09  (-0.3829363E-08)
 number of electron     726.0000063 magnetization       2.0000001
 augmentation part       88.3712270 magnetization       0.7772819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       526.27278765
  Ewald energy   TEWEN  =     29616.90770315
  -Hartree energ DENC   =    -67834.69465535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2087.14834984
  PAW double counting   =     67105.57346501   -66542.93480749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7877.24777852
  atomic energy  EATOM  =     41796.93062539
  ---------------------------------------------------
  free energy    TOTEN  =     -1122.04431031 eV

  energy without entropy =    -1122.04431031  energy(sigma->0) =    -1122.04431031


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


  average scaling for gradient   1.0493


 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 -40.2870       2 -40.2866       3 -40.2435       4 -40.2550       5 -40.2550
       6 -40.2439       7 -40.2961       8 -40.2955       9 -40.2439      10 -40.2546
      11 -40.2544      12 -40.2438      13 -40.2348      14 -40.3647      15 -40.2450
      16 -40.2555      17 -40.3598      18 -40.2145      19 -40.2149      20 -40.3589
      21 -40.2555      22 -40.2447      23 -40.3659      24 -40.2352      25 -83.1845
      26 -83.1745      27 -83.1822      28 -83.1920      29 -83.1748      30 -83.1848
      31 -83.1680      32 -83.1680      33 -83.1916      34 -83.1817      35 -84.4633
      36 -84.6715      37 -60.0798      38 -60.0939      39 -60.0672      40 -60.0665
      41 -60.0695      42 -60.0709      43 -60.1006      44 -60.0880      45 -60.0667
      46 -60.0675      47 -60.0674      48 -60.0623      49 -60.0881      50 -60.1005
      51 -60.0624      52 -60.0675      53 -60.0942      54 -60.0798      55 -60.1502
      56 -60.1486      57 -60.0704      58 -60.0692      59 -60.1407      60 -60.1390
      61 -57.5831      62 -57.6039      63 -57.5669      64 -57.5653      65 -57.5662
      66 -57.5678      67 -57.6062      68 -57.5918      69 -57.5655      70 -57.5671
      71 -57.5683      72 -57.5634      73 -57.5919      74 -57.6056      75 -57.5636
      76 -57.5684      77 -57.6044      78 -57.5827      79 -57.6096      80 -57.6091
      81 -57.5675      82 -57.5660      83 -57.6142      84 -57.6141      85 -57.4038
      86 -57.4033      87 -57.3608      88 -57.3628      89 -57.3629      90 -57.3611
      91 -57.4112      92 -57.4106      93 -57.3595      94 -57.3648      95 -57.3646
      96 -57.3594      97 -57.3767      98 -57.4344      99 -57.3599     100 -57.3653
     101 -57.4371     102 -57.3616     103 -57.3621     104 -57.4367     105 -57.3652
     106 -57.3596     107 -57.4344     108 -57.3762     109 -79.1270     110 -79.1300
     111 -79.0931     112 -79.0934     113 -79.0967     114 -79.0965     115 -79.1448
     116 -79.1333     117 -79.0925     118 -79.0953     119 -79.0954     120 -79.0915
     121 -79.1200     122 -79.1444     123 -79.0955     124 -79.0916     125 -79.1109
     126 -79.1341     127 -79.3639     128 -78.9917     129 -79.0942     130 -79.0992
     131 -79.3514     132 -78.9787     133 -79.0950     134 -79.0922     135 -79.1336
     136 -79.1108     137 -79.0996     138 -79.0947     139 -79.1445     140 -79.1195
     141 -79.0916     142 -79.0955     143 -79.1303     144 -79.1268     145 -78.9860
     146 -79.3506     147 -79.0939     148 -79.0934     149 -79.0916     150 -79.0955
     151 -79.0962     152 -79.0960     153 -78.9878     154 -79.3648     155 -79.1338
     156 -79.1450     157 -77.8946
 
 
 
 E-fermi :  -2.4043     XC(G=0):  -4.1313     alpha+bet : -3.0438


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6403      1.00000
      2     -25.5115      1.00000
      3     -25.4921      1.00000
      4     -25.4879      1.00000
      5     -25.4840      1.00000
      6     -25.4793      1.00000
      7     -25.4791      1.00000
      8     -25.4704      1.00000
      9     -25.4590      1.00000
     10     -25.3511      1.00000
     11     -25.3445      1.00000
     12     -25.3409      1.00000
     13     -25.3344      1.00000
     14     -25.3117      1.00000
     15     -25.3053      1.00000
     16     -25.3014      1.00000
     17     -25.2967      1.00000
     18     -25.2964      1.00000
     19     -25.2944      1.00000
     20     -25.2922      1.00000
     21     -25.2884      1.00000
     22     -25.2873      1.00000
     23     -25.2847      1.00000
     24     -25.2691      1.00000
     25     -23.4670      1.00000
     26     -23.3826      1.00000
     27     -23.3801      1.00000
     28     -23.3724      1.00000
     29     -23.3700      1.00000
     30     -23.3445      1.00000
     31     -23.3323      1.00000
     32     -23.3197      1.00000
     33     -23.3065      1.00000
     34     -23.2338      1.00000
     35     -23.2304      1.00000
     36     -23.2214      1.00000
     37     -23.2185      1.00000
     38     -23.2160      1.00000
     39     -23.2157      1.00000
     40     -23.2098      1.00000
     41     -23.2095      1.00000
     42     -23.1928      1.00000
     43     -23.1824      1.00000
     44     -23.1790      1.00000
     45     -23.1786      1.00000
     46     -23.1747      1.00000
     47     -23.1729      1.00000
     48     -23.1666      1.00000
     49     -20.3957      1.00000
     50     -20.0169      1.00000
     51     -20.0077      1.00000
     52     -20.0022      1.00000
     53     -19.9937      1.00000
     54     -19.9363      1.00000
     55     -19.9322      1.00000
     56     -19.9249      1.00000
     57     -19.9246      1.00000
     58     -17.5403      1.00000
     59     -17.5221      1.00000
     60     -17.5154      1.00000
     61     -17.5077      1.00000
     62     -17.5025      1.00000
     63     -17.4898      1.00000
     64     -17.4866      1.00000
     65     -17.4739      1.00000
     66     -17.4547      1.00000
     67     -17.4422      1.00000
     68     -17.4392      1.00000
     69     -17.4304      1.00000
     70     -17.4142      1.00000
     71     -17.4139      1.00000
     72     -17.4135      1.00000
     73     -17.4133      1.00000
     74     -14.4373      1.00000
     75     -14.4151      1.00000
     76     -14.4045      1.00000
     77     -14.4001      1.00000
     78     -14.3541      1.00000
     79     -14.3352      1.00000
     80     -14.3321      1.00000
     81     -14.3241      1.00000
     82     -14.3153      1.00000
     83     -14.3135      1.00000
     84     -14.3063      1.00000
     85     -14.3010      1.00000
     86     -14.2504      1.00000
     87     -14.2477      1.00000
     88     -14.2463      1.00000
     89     -14.2456      1.00000
     90     -14.0444      1.00000
     91     -13.9733      1.00000
     92     -13.9159      1.00000
     93     -13.8907      1.00000
     94     -13.7222      1.00000
     95     -13.7082      1.00000
     96     -13.6382      1.00000
     97     -13.6362      1.00000
     98     -11.9419      1.00000
     99     -11.8835      1.00000
    100     -11.8809      1.00000
    101     -11.8569      1.00000
    102     -11.8318      1.00000
    103     -11.7863      1.00000
    104     -11.7591      1.00000
    105     -11.7465      1.00000
    106     -11.5478      1.00000
    107     -11.5415      1.00000
    108     -11.5220      1.00000
    109     -11.5042      1.00000
    110     -11.4800      1.00000
    111     -11.4727      1.00000
    112     -11.4725      1.00000
    113     -11.4671      1.00000
    114     -11.3887      1.00000
    115     -11.3688      1.00000
    116     -11.3241      1.00000
    117     -11.2778      1.00000
    118     -11.1752      1.00000
    119     -11.1152      1.00000
    120     -11.0815      1.00000
    121     -11.0731      1.00000
    122     -11.0685      1.00000
    123     -11.0510      1.00000
    124     -10.9931      1.00000
    125     -10.9883      1.00000
    126     -10.9005      1.00000
    127     -10.8864      1.00000
    128     -10.8796      1.00000
    129     -10.8323      1.00000
    130     -10.8284      1.00000
    131     -10.8058      1.00000
    132     -10.8026      1.00000
    133     -10.7885      1.00000
    134     -10.6937      1.00000
    135     -10.6738      1.00000
    136     -10.6241      1.00000
    137     -10.6213      1.00000
    138     -10.1129      1.00000
    139     -10.0851      1.00000
    140     -10.0758      1.00000
    141     -10.0457      1.00000
    142     -10.0218      1.00000
    143     -10.0148      1.00000
    144     -10.0126      1.00000
    145     -10.0081      1.00000
    146     -10.0034      1.00000
    147      -9.9255      1.00000
    148      -9.8942      1.00000
    149      -9.8865      1.00000
    150      -9.8750      1.00000
    151      -9.8613      1.00000
    152      -9.8382      1.00000
    153      -9.8347      1.00000
    154      -9.8206      1.00000
    155      -9.8074      1.00000
    156      -9.7968      1.00000
    157      -9.7650      1.00000
    158      -9.7631      1.00000
    159      -9.7561      1.00000
    160      -9.7536      1.00000
    161      -9.7532      1.00000
    162      -9.7516      1.00000
    163      -9.7442      1.00000
    164      -9.7427      1.00000
    165      -9.7194      1.00000
    166      -9.7147      1.00000
    167      -9.7046      1.00000
    168      -9.6613      1.00000
    169      -9.6593      1.00000
    170      -9.6569      1.00000
    171      -9.6196      1.00000
    172      -9.6194      1.00000
    173      -9.5741      1.00000
    174      -9.5537      1.00000
    175      -9.5401      1.00000
    176      -9.5145      1.00000
    177      -9.4224      1.00000
    178      -9.3946      1.00000
    179      -9.3617      1.00000
    180      -9.2893      1.00000
    181      -9.2774      1.00000
    182      -9.2511      1.00000
    183      -9.2271      1.00000
    184      -9.2268      1.00000
    185      -9.2161      1.00000
    186      -9.2151      1.00000
    187      -9.1746      1.00000
    188      -9.1630      1.00000
    189      -9.0901      1.00000
    190      -9.0604      1.00000
    191      -9.0567      1.00000
    192      -9.0518      1.00000
    193      -9.0481      1.00000
    194      -9.0434      1.00000
    195      -9.0008      1.00000
    196      -8.9992      1.00000
    197      -8.9647      1.00000
    198      -8.9522      1.00000
    199      -8.7673      1.00000
    200      -8.7078      1.00000
    201      -8.6957      1.00000
    202      -8.2622      1.00000
    203      -7.8513      1.00000
    204      -7.6810      1.00000
    205      -7.6658      1.00000
    206      -7.5800      1.00000
    207      -7.5273      1.00000
    208      -7.5142      1.00000
    209      -7.4920      1.00000
    210      -7.4819      1.00000
    211      -7.4729      1.00000
    212      -7.4247      1.00000
    213      -7.4101      1.00000
    214      -7.3914      1.00000
    215      -7.3733      1.00000
    216      -7.3721      1.00000
    217      -7.3699      1.00000
    218      -7.3676      1.00000
    219      -7.3663      1.00000
    220      -7.3623      1.00000
    221      -7.3600      1.00000
    222      -7.3579      1.00000
    223      -7.3540      1.00000
    224      -7.3483      1.00000
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    448       3.2626      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5811      1.00000
      2     -25.4919      1.00000
      3     -25.4879      1.00000
      4     -25.4833      1.00000
      5     -25.4792      1.00000
      6     -25.4590      1.00000
      7     -25.4425      1.00000
      8     -25.4283      1.00000
      9     -25.4115      1.00000
     10     -25.3509      1.00000
     11     -25.3444      1.00000
     12     -25.3408      1.00000
     13     -25.3344      1.00000
     14     -25.3117      1.00000
     15     -25.3052      1.00000
     16     -25.3013      1.00000
     17     -25.2967      1.00000
     18     -25.2963      1.00000
     19     -25.2943      1.00000
     20     -25.2922      1.00000
     21     -25.2884      1.00000
     22     -25.2872      1.00000
     23     -25.2846      1.00000
     24     -25.2691      1.00000
     25     -23.3900      1.00000
     26     -23.3826      1.00000
     27     -23.3798      1.00000
     28     -23.3723      1.00000
     29     -23.3698      1.00000
     30     -23.3445      1.00000
     31     -23.2534      1.00000
     32     -23.2459      1.00000
     33     -23.2338      1.00000
     34     -23.2326      1.00000
     35     -23.2275      1.00000
     36     -23.2213      1.00000
     37     -23.2182      1.00000
     38     -23.2158      1.00000
     39     -23.2155      1.00000
     40     -23.2097      1.00000
     41     -23.2094      1.00000
     42     -23.1928      1.00000
     43     -23.1824      1.00000
     44     -23.1789      1.00000
     45     -23.1785      1.00000
     46     -23.1746      1.00000
     47     -23.1728      1.00000
     48     -23.1666      1.00000
     49     -20.0138      1.00000
     50     -20.0044      1.00000
     51     -20.0000      1.00000
     52     -19.9915      1.00000
     53     -19.9363      1.00000
     54     -19.9322      1.00000
     55     -19.9249      1.00000
     56     -19.9246      1.00000
     57     -19.1179      1.00000
     58     -17.5305      1.00000
     59     -17.5209      1.00000
     60     -17.5072      1.00000
     61     -17.5069      1.00000
     62     -17.4927      1.00000
     63     -17.4850      1.00000
     64     -17.4829      1.00000
     65     -17.4730      1.00000
     66     -17.4547      1.00000
     67     -17.4419      1.00000
     68     -17.4391      1.00000
     69     -17.4304      1.00000
     70     -17.4142      1.00000
     71     -17.4139      1.00000
     72     -17.4135      1.00000
     73     -17.4133      1.00000
     74     -14.4242      1.00000
     75     -14.4111      1.00000
     76     -14.4010      1.00000
     77     -14.3888      1.00000
     78     -14.3538      1.00000
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     80     -14.3264      1.00000
     81     -14.3195      1.00000
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     83     -14.3108      1.00000
     84     -14.3047      1.00000
     85     -14.2988      1.00000
     86     -14.2504      1.00000
     87     -14.2477      1.00000
     88     -14.2463      1.00000
     89     -14.2456      1.00000
     90     -14.0346      1.00000
     91     -13.9554      1.00000
     92     -13.9136      1.00000
     93     -13.8907      1.00000
     94     -13.7077      1.00000
     95     -13.6982      1.00000
     96     -13.6381      1.00000
     97     -13.6362      1.00000
     98     -11.9346      1.00000
     99     -11.8819      1.00000
    100     -11.8669      1.00000
    101     -11.8553      1.00000
    102     -11.8315      1.00000
    103     -11.7843      1.00000
    104     -11.7585      1.00000
    105     -11.7463      1.00000
    106     -11.5321      1.00000
    107     -11.5281      1.00000
    108     -11.5086      1.00000
    109     -11.4935      1.00000
    110     -11.4797      1.00000
    111     -11.4723      1.00000
    112     -11.4696      1.00000
    113     -11.4662      1.00000
    114     -11.3600      1.00000
    115     -11.3341      1.00000
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    118     -11.1690      1.00000
    119     -11.1085      1.00000
    120     -11.0732      1.00000
    121     -11.0721      1.00000
    122     -11.0626      1.00000
    123     -11.0509      1.00000
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    125     -10.9882      1.00000
    126     -10.8990      1.00000
    127     -10.8854      1.00000
    128     -10.8305      1.00000
    129     -10.8281      1.00000
    130     -10.8022      1.00000
    131     -10.7950      1.00000
    132     -10.7903      1.00000
    133     -10.7012      1.00000
    134     -10.6668      1.00000
    135     -10.6546      1.00000
    136     -10.6240      1.00000
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    140     -10.0437      1.00000
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    142     -10.0210      1.00000
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    144     -10.0079      1.00000
    145     -10.0027      1.00000
    146     -10.0006      1.00000
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    150      -9.8407      1.00000
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    180      -9.2771      1.00000
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    182      -9.2445      1.00000
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    184      -9.2267      1.00000
    185      -9.2151      1.00000
    186      -9.2061      1.00000
    187      -9.1746      1.00000
    188      -9.1624      1.00000
    189      -9.0872      1.00000
    190      -9.0566      1.00000
    191      -9.0465      1.00000
    192      -9.0434      1.00000
    193      -9.0399      1.00000
    194      -9.0388      1.00000
    195      -9.0008      1.00000
    196      -8.9992      1.00000
    197      -8.9644      1.00000
    198      -8.9521      1.00000
    199      -8.7609      1.00000
    200      -8.7077      1.00000
    201      -8.6957      1.00000
    202      -7.8823      1.00000
    203      -7.6787      1.00000
    204      -7.6588      1.00000
    205      -7.5545      1.00000
    206      -7.5267      1.00000
    207      -7.4705      1.00000
    208      -7.4648      1.00000
    209      -7.4560      1.00000
    210      -7.4490      1.00000
    211      -7.4382      1.00000
    212      -7.4191      1.00000
    213      -7.4088      1.00000
    214      -7.3874      1.00000
    215      -7.3720      1.00000
    216      -7.3709      1.00000
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    218      -7.3624      1.00000
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    220      -7.3577      1.00000
    221      -7.3550      1.00000
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    360      -2.4595      1.00000
    361      -2.4528      1.00000
    362      -2.4443      1.00000
    363      -2.3652      0.00000
    364      -2.1853      0.00000
    365      -1.8061      0.00000
    366      -1.6944      0.00000
    367      -1.6886      0.00000
    368      -1.6684      0.00000
    369      -1.6669      0.00000
    370      -1.6645      0.00000
    371      -1.6263      0.00000
    372      -1.2041      0.00000
    373      -1.1987      0.00000
    374      -1.1399      0.00000
    375      -1.0974      0.00000
    376      -1.0936      0.00000
    377      -0.8118      0.00000
    378      -0.8063      0.00000
    379      -0.8001      0.00000
    380      -0.7923      0.00000
    381      -0.7682      0.00000
    382      -0.7573      0.00000
    383      -0.7464      0.00000
    384      -0.7402      0.00000
    385      -0.7086      0.00000
    386      -0.6593      0.00000
    387      -0.6570      0.00000
    388      -0.6497      0.00000
    389      -0.6274      0.00000
    390      -0.6122      0.00000
    391      -0.5999      0.00000
    392      -0.5924      0.00000
    393       0.1523      0.00000
    394       0.1963      0.00000
    395       0.2193      0.00000
    396       0.2311      0.00000
    397       0.3322      0.00000
    398       0.4567      0.00000
    399       0.4733      0.00000
    400       0.4941      0.00000
    401       1.2174      0.00000
    402       1.6804      0.00000
    403       1.7758      0.00000
    404       1.8203      0.00000
    405       1.8217      0.00000
    406       1.9232      0.00000
    407       1.9329      0.00000
    408       1.9342      0.00000
    409       2.0472      0.00000
    410       2.0784      0.00000
    411       2.1053      0.00000
    412       2.1068      0.00000
    413       2.1236      0.00000
    414       2.1669      0.00000
    415       2.2268      0.00000
    416       2.3874      0.00000
    417       2.4523      0.00000
    418       2.4594      0.00000
    419       2.4621      0.00000
    420       2.4644      0.00000
    421       2.4651      0.00000
    422       2.4787      0.00000
    423       2.4876      0.00000
    424       2.4922      0.00000
    425       2.4935      0.00000
    426       2.5347      0.00000
    427       2.5354      0.00000
    428       2.5392      0.00000
    429       2.5399      0.00000
    430       2.5409      0.00000
    431       2.5463      0.00000
    432       2.6950      0.00000
    433       2.7043      0.00000
    434       2.7398      0.00000
    435       2.7457      0.00000
    436       2.7505      0.00000
    437       2.8284      0.00000
    438       2.8648      0.00000
    439       2.8954      0.00000
    440       2.8980      0.00000
    441       3.0301      0.00000
    442       3.1096      0.00000
    443       3.1429      0.00000
    444       3.1570      0.00000
    445       3.1786      0.00000
    446       3.2063      0.00000
    447       3.2294      0.00000
    448       3.2593      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.324  -4.002   0.001  -0.000   0.002
 -4.002  -6.805   0.003  -0.000   0.005
  0.001   0.003  -0.341  -0.000   0.002
 -0.000  -0.000  -0.000  -0.342  -0.000
  0.002   0.005   0.002  -0.000  -0.339
 pseudopotential strength for first ion, spin component:           2
 -2.324  -4.002   0.001  -0.000   0.002
 -4.002  -6.805   0.003  -0.000   0.005
  0.001   0.003  -0.341  -0.000   0.002
 -0.000  -0.000  -0.000  -0.342  -0.000
  0.002   0.005   0.002  -0.000  -0.339
 total augmentation occupancy for first ion, spin component:           1
  3.341  -0.564  -0.232   0.012  -0.403
 -0.564   0.110   0.039  -0.002   0.068
 -0.232   0.039   0.022  -0.001   0.025
  0.012  -0.002  -0.001   0.009  -0.001
 -0.403   0.068   0.025  -0.001   0.052
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000


------------------------ 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        0.635   0.049   0.000   0.684
 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        0.635   0.049   0.000   0.684
 19        0.635   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        0.635   0.049   0.000   0.684
 25        0.475   0.534   8.460   9.469
 26        0.474   0.531   8.459   9.464
 27        0.474   0.532   8.460   9.466
 28        0.476   0.535   8.461   9.472
 29        0.474   0.531   8.459   9.465
 30        0.475   0.534   8.460   9.470
 31        0.473   0.529   8.458   9.460
 32        0.473   0.529   8.458   9.460
 33        0.476   0.535   8.461   9.472
 34        0.474   0.532   8.460   9.466
 35        0.498   0.564   8.402   9.463
 36        0.439   0.636   8.291   9.365
 37        0.862   1.697   0.000   2.560
 38        0.862   1.697   0.000   2.560
 39        0.862   1.695   0.000   2.557
 40        0.862   1.694   0.000   2.556
 41        0.862   1.694   0.000   2.556
 42        0.862   1.695   0.000   2.557
 43        0.863   1.698   0.000   2.561
 44        0.862   1.697   0.000   2.560
 45        0.862   1.694   0.000   2.556
 46        0.862   1.695   0.000   2.557
 47        0.862   1.694   0.000   2.556
 48        0.862   1.694   0.000   2.556
 49        0.862   1.697   0.000   2.560
 50        0.863   1.698   0.000   2.561
 51        0.862   1.694   0.000   2.556
 52        0.862   1.694   0.000   2.556
 53        0.862   1.697   0.000   2.560
 54        0.862   1.697   0.000   2.560
 55        0.865   1.703   0.000   2.568
 56        0.865   1.703   0.000   2.568
 57        0.862   1.695   0.000   2.557
 58        0.862   1.694   0.000   2.556
 59        0.866   1.708   0.000   2.574
 60        0.866   1.708   0.000   2.574
 61        0.867   1.786   0.000   2.653
 62        0.866   1.783   0.000   2.649
 63        0.866   1.781   0.000   2.647
 64        0.866   1.781   0.000   2.646
 65        0.866   1.781   0.000   2.646
 66        0.866   1.781   0.000   2.647
 67        0.867   1.785   0.000   2.652
 68        0.867   1.786   0.000   2.653
 69        0.866   1.781   0.000   2.646
 70        0.866   1.781   0.000   2.647
 71        0.866   1.781   0.000   2.646
 72        0.866   1.781   0.000   2.646
 73        0.867   1.786   0.000   2.653
 74        0.867   1.785   0.000   2.652
 75        0.866   1.781   0.000   2.646
 76        0.866   1.781   0.000   2.646
 77        0.866   1.783   0.000   2.650
 78        0.867   1.786   0.000   2.653
 79        0.867   1.788   0.000   2.655
 80        0.867   1.788   0.000   2.655
 81        0.866   1.781   0.000   2.647
 82        0.866   1.781   0.000   2.646
 83        0.868   1.790   0.000   2.658
 84        0.868   1.790   0.000   2.657
 85        0.876   1.762   0.000   2.638
 86        0.876   1.762   0.000   2.638
 87        0.876   1.761   0.000   2.637
 88        0.876   1.761   0.000   2.637
 89        0.876   1.761   0.000   2.637
 90        0.876   1.761   0.000   2.637
 91        0.876   1.762   0.000   2.638
 92        0.876   1.762   0.000   2.638
 93        0.876   1.761   0.000   2.637
 94        0.876   1.761   0.000   2.637
 95        0.876   1.761   0.000   2.637
 96        0.876   1.761   0.000   2.637
 97        0.878   1.764   0.000   2.642
 98        0.876   1.765   0.000   2.641
 99        0.876   1.761   0.000   2.637
100        0.876   1.761   0.000   2.637
101        0.876   1.763   0.000   2.638
102        0.878   1.765   0.000   2.643
103        0.878   1.765   0.000   2.643
104        0.876   1.763   0.000   2.638
105        0.876   1.761   0.000   2.637
106        0.876   1.761   0.000   2.637
107        0.876   1.765   0.000   2.642
108        0.878   1.764   0.000   2.642
109        1.575   3.530   0.000   5.105
110        1.575   3.530   0.000   5.105
111        1.574   3.529   0.000   5.104
112        1.575   3.529   0.000   5.104
113        1.575   3.529   0.000   5.104
114        1.574   3.529   0.000   5.104
115        1.575   3.531   0.000   5.105
116        1.575   3.531   0.000   5.105
117        1.575   3.529   0.000   5.104
118        1.574   3.529   0.000   5.104
119        1.574   3.529   0.000   5.104
120        1.574   3.529   0.000   5.104
121        1.575   3.530   0.000   5.105
122        1.574   3.532   0.000   5.106
123        1.574   3.529   0.000   5.104
124        1.574   3.529   0.000   5.104
125        1.575   3.530   0.000   5.105
126        1.574   3.531   0.000   5.106
127        1.576   3.522   0.000   5.097
128        1.583   3.527   0.000   5.109
129        1.574   3.529   0.000   5.104
130        1.574   3.529   0.000   5.104
131        1.576   3.521   0.000   5.097
132        1.583   3.532   0.000   5.115
133        1.574   3.529   0.000   5.104
134        1.575   3.529   0.000   5.104
135        1.574   3.531   0.000   5.106
136        1.575   3.530   0.000   5.105
137        1.574   3.529   0.000   5.104
138        1.574   3.529   0.000   5.104
139        1.574   3.532   0.000   5.106
140        1.575   3.530   0.000   5.105
141        1.574   3.529   0.000   5.104
142        1.574   3.529   0.000   5.104
143        1.575   3.530   0.000   5.105
144        1.575   3.530   0.000   5.105
145        1.583   3.532   0.000   5.115
146        1.576   3.521   0.000   5.097
147        1.575   3.529   0.000   5.104
148        1.574   3.529   0.000   5.104
149        1.574   3.529   0.000   5.104
150        1.574   3.529   0.000   5.104
151        1.574   3.529   0.000   5.104
152        1.575   3.529   0.000   5.104
153        1.583   3.527   0.000   5.109
154        1.576   3.522   0.000   5.097
155        1.575   3.531   0.000   5.105
156        1.575   3.531   0.000   5.105
157        1.604   3.167   0.000   4.771
------------------------------------------------
tot      160.686 306.093 101.290 568.069
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000  -0.000   0.000   0.000
  2        0.000  -0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4       -0.000  -0.000   0.000  -0.000
  5       -0.000  -0.000   0.000  -0.000
  6        0.000   0.000   0.000   0.000
  7        0.000  -0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.001   0.001
 28        0.000   0.000   0.001   0.001
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.001   0.001
 34        0.000   0.000   0.001   0.001
 35       -0.001   0.000   0.021   0.020
 36       -0.002   0.002   0.728   0.727
 37       -0.000  -0.000   0.000  -0.000
 38        0.000   0.000   0.000   0.000
 39       -0.000   0.000   0.000   0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43        0.000   0.000   0.000   0.000
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000   0.000   0.000   0.000
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.000   0.000  -0.000
 49       -0.000  -0.000   0.000  -0.000
 50        0.000   0.000   0.000   0.000
 51       -0.000  -0.000   0.000  -0.000
 52       -0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54       -0.000  -0.000   0.000  -0.000
 55       -0.000  -0.000   0.000  -0.001
 56       -0.000  -0.000   0.000  -0.001
 57       -0.000  -0.000   0.000  -0.000
 58       -0.000  -0.000   0.000  -0.000
 59       -0.001  -0.000   0.000  -0.001
 60       -0.001  -0.000   0.000  -0.001
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000   0.000   0.000   0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.001   0.000   0.001
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.001   0.000   0.001
 75        0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77        0.000   0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79        0.001   0.002   0.000   0.003
 80        0.001   0.002   0.000   0.003
 81       -0.000  -0.000   0.000  -0.000
 82       -0.000   0.000   0.000   0.000
 83        0.001   0.003   0.000   0.004
 84        0.001   0.003   0.000   0.004
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.000   0.000  -0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93        0.000  -0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.001   0.000   0.001
 99        0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.001
102        0.000  -0.000   0.000   0.000
103        0.000  -0.000   0.000   0.000
104        0.000   0.000   0.000   0.001
105        0.000   0.000   0.000   0.000
106        0.000   0.000   0.000   0.000
107        0.000   0.001   0.000   0.001
108        0.000   0.000   0.000   0.000
109       -0.000   0.000   0.000   0.000
110        0.000   0.000   0.000   0.000
111        0.000   0.000   0.000   0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116       -0.000   0.000   0.000   0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121       -0.000   0.000   0.000   0.000
122       -0.000  -0.000   0.000  -0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125       -0.000   0.000   0.000   0.000
126       -0.000  -0.000   0.000  -0.000
127        0.001   0.001   0.000   0.002
128        0.005   0.067   0.000   0.072
129        0.000   0.000   0.000   0.000
130        0.000   0.000   0.000   0.000
131        0.001   0.004   0.000   0.005
132        0.007   0.092   0.000   0.100
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000   0.000   0.000   0.000
137        0.000   0.000   0.000   0.000
138        0.000   0.000   0.000   0.000
139       -0.000  -0.000   0.000  -0.000
140       -0.000   0.000   0.000   0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144       -0.000   0.000   0.000   0.000
145        0.007   0.093   0.000   0.100
146        0.001   0.004   0.000   0.005
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.005   0.067   0.000   0.072
154        0.001   0.001   0.000   0.002
155       -0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.008   0.625   0.000   0.633
------------------------------------------------
tot        0.038   0.970   0.752   1.760
 
    FORLOC:  cpu time    0.2199: real time    0.2201
    FORNL :  cpu time    7.6494: real time    7.6639
    STRESS:  cpu time    9.8258: real time    9.8564
    FORCOR:  cpu time    0.9195: real time    0.9217
    OFIELD:  cpu time    0.0024: real time    0.0024

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

         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)   -9.99285

 E6    (eV) :    -6.7930
 E8    (eV) :    -3.1999
 % E8        : 32.02
    FORVDW:  cpu time    1.2578: real time    1.2640

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   526.27279   526.27279   526.27279
  Ewald    9915.80895 10122.81061  9578.05347  -177.79142  -162.30036  -261.77565
  Hartree 22676.76612 22741.72126 22416.20727   -55.77260  -150.19913  -244.81330
  E(xc)   -3246.42521 -3244.84235 -3247.34762    -1.36812    -0.02790    -0.02578
  Local  -42334.68339-42571.96075-41734.00093   203.71590   312.72943   507.32006
  n-local -1503.85269 -1495.66242 -1502.00537    -7.05717     0.22609     0.45172
  augment  1193.49136  1179.06934  1196.61281    12.46474    -0.21685    -0.44991
  Kinetic 12782.99851 12752.95309 12776.58084    25.77818    -0.77903    -1.80788
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.79484    -5.83445    -5.76928     0.03425    -0.00234    -0.00470
  -------------------------------------------------------------------------------------
  Total       4.58160     4.52711     4.60398     0.00377    -0.57010    -1.10545
  in kB       1.54056     1.52224     1.54808     0.00127    -0.19169    -0.37171
  external pressure =        1.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4764.85
      direct lattice vectors                 reciprocal lattice vectors
    18.888100000  0.000000000  0.000000000     0.052943388 -0.030566386 -0.021614156
     9.443885803 16.357553758  0.000000000     0.000000000  0.061133835 -0.021614271
     9.444050000  5.452568764 15.422053530     0.000000000  0.000000000  0.064842208

  length of vectors
    18.888100000 18.888000000 18.888100000     0.064841946  0.064842290  0.064842208


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.744E+02 -.430E+02 -.182E+02   0.796E+02 0.460E+02 0.180E+02   -.524E+01 -.301E+01 0.153E+00
   0.744E+02 0.429E+02 0.181E+02   -.797E+02 -.459E+02 -.180E+02   0.523E+01 0.303E+01 -.155E+00
   0.730E+02 -.322E+02 -.334E+02   -.783E+02 0.331E+02 0.363E+02   0.523E+01 -.866E+00 -.290E+01
   -.739E+02 0.314E+02 0.342E+02   0.791E+02 -.322E+02 -.371E+02   -.523E+01 0.880E+00 0.289E+01
   0.978E+01 0.797E+02 -.342E+02   -.116E+02 -.847E+02 0.371E+02   0.185E+01 0.497E+01 -.289E+01
   -.865E+01 -.793E+02 0.334E+02   0.105E+02 0.843E+02 -.363E+02   -.187E+01 -.496E+01 0.290E+01
   -.997E+01 -.591E+01 0.871E+02   0.118E+02 0.700E+01 -.928E+02   -.186E+01 -.109E+01 0.565E+01
   0.101E+02 0.567E+01 -.871E+02   -.120E+02 -.674E+01 0.928E+02   0.188E+01 0.107E+01 -.565E+01
   -.637E+02 -.481E+02 -.337E+02   0.671E+02 0.522E+02 0.366E+02   -.338E+01 -.409E+01 -.289E+01
   0.645E+02 0.482E+02 0.338E+02   -.679E+02 -.523E+02 -.367E+02   0.337E+01 0.409E+01 0.289E+01
   -.740E+02 -.318E+02 -.338E+02   0.792E+02 0.326E+02 0.367E+02   -.523E+01 -.871E+00 -.289E+01
   0.735E+02 0.311E+02 0.337E+02   -.788E+02 -.320E+02 -.366E+02   0.523E+01 0.882E+00 0.289E+01
   0.624E+02 -.473E+02 -.296E+02   -.658E+02 0.514E+02 0.325E+02   0.339E+01 -.407E+01 -.297E+01
   -.650E+02 0.481E+02 0.361E+02   0.684E+02 -.523E+02 -.390E+02   -.336E+01 0.411E+01 0.285E+01
   0.955E+01 -.584E+01 0.859E+02   -.114E+02 0.691E+01 -.916E+02   0.185E+01 -.107E+01 0.565E+01
   -.922E+01 0.560E+01 -.866E+02   0.111E+02 -.668E+01 0.923E+02   -.186E+01 0.107E+01 -.564E+01
   0.140E+01 0.866E+02 -.183E+02   -.137E+01 -.926E+02 0.182E+02   -.397E-01 0.602E+01 0.145E+00
   0.325E+01 -.816E+02 0.188E+02   -.321E+01 0.877E+02 -.187E+02   -.558E-01 -.607E+01 -.140E+00
   0.690E+02 -.436E+02 -.188E+02   -.743E+02 0.466E+02 0.187E+02   0.529E+01 -.299E+01 0.143E+00
   -.757E+02 0.421E+02 0.184E+02   0.809E+02 -.451E+02 -.182E+02   -.519E+01 0.305E+01 -.143E+00
   -.241E+00 0.108E+02 0.867E+02   0.241E+00 -.129E+02 -.923E+02   0.289E-03 0.215E+01 0.564E+01
   0.287E+00 -.112E+02 -.859E+02   -.287E+00 0.133E+02 0.916E+02   -.384E-03 -.214E+01 -.565E+01
   -.922E+01 0.804E+02 -.361E+02   0.111E+02 -.854E+02 0.389E+02   -.188E+01 0.497E+01 -.286E+01
   0.980E+01 -.777E+02 0.297E+02   -.116E+02 0.827E+02 -.326E+02   0.183E+01 -.497E+01 0.297E+01
   -.709E+03 -.655E+01 0.819E+00   0.707E+03 0.652E+01 -.815E+00   0.179E+01 0.414E-01 -.378E-02
   0.697E+03 -.349E+01 -.147E+01   -.696E+03 0.349E+01 0.147E+01   -.180E+01 -.181E-01 0.859E-02
   -.120E+01 -.405E+03 0.568E+03   0.118E+01 0.404E+03 -.567E+03   0.373E-01 0.102E+01 -.149E+01
   0.367E+01 0.406E+03 -.581E+03   -.365E+01 -.405E+03 0.580E+03   -.141E-01 -.101E+01 0.147E+01
   -.346E+03 -.605E+03 0.138E+01   0.345E+03 0.604E+03 -.137E+01   0.916E+00 0.155E+01 -.852E-02
   0.360E+03 0.611E+03 -.900E+00   -.359E+03 -.609E+03 0.896E+00   -.928E+00 -.153E+01 0.376E-02
   -.349E+03 -.206E+03 -.573E+03   0.349E+03 0.205E+03 0.572E+03   0.893E+00 0.529E+00 0.147E+01
   0.353E+03 0.200E+03 0.573E+03   -.352E+03 -.199E+03 -.572E+03   -.905E+00 -.509E+00 -.147E+01
   -.353E+03 0.199E+03 0.581E+03   0.352E+03 -.199E+03 -.580E+03   0.884E+00 -.494E+00 -.147E+01
   0.351E+03 -.201E+03 -.568E+03   -.350E+03 0.201E+03 0.567E+03   -.901E+00 0.479E+00 0.149E+01
   -.344E+03 0.595E+03 -.168E+00   0.342E+03 -.593E+03 0.176E+00   0.153E+01 -.264E+01 -.117E-01
   0.236E+03 -.407E+03 -.212E+01   -.238E+03 0.410E+03 0.208E+01   0.187E+01 -.328E+01 0.539E-01
   -.737E+01 0.160E+03 -.904E+02   0.740E+01 -.165E+03 0.909E+02   -.105E-01 0.523E+01 -.491E+00
   0.140E+00 -.162E+03 0.904E+02   -.175E+00 0.167E+03 -.909E+02   0.353E-01 -.524E+01 0.493E+00
   -.243E+01 -.325E+02 0.185E+03   0.243E+01 0.313E+02 -.190E+03   0.401E-02 0.128E+01 0.512E+01
   -.162E+01 0.293E+02 -.184E+03   0.161E+01 -.280E+02 0.189E+03   0.570E-02 -.130E+01 -.511E+01
   -.167E+03 -.663E+02 -.489E+02   0.171E+03 0.696E+02 0.512E+02   -.342E+01 -.329E+01 -.232E+01
   0.170E+03 0.667E+02 0.443E+02   -.173E+03 -.700E+02 -.466E+02   0.345E+01 0.326E+01 0.231E+01
   0.167E+03 -.655E+02 -.450E+02   -.170E+03 0.688E+02 0.473E+02   0.344E+01 -.329E+01 -.228E+01
   -.166E+03 0.679E+02 0.394E+02   0.169E+03 -.711E+02 -.417E+02   -.342E+01 0.326E+01 0.229E+01
   -.246E+02 0.161E+02 0.184E+03   0.235E+02 -.154E+02 -.189E+03   0.112E+01 -.655E+00 0.511E+01
   0.294E+02 -.142E+02 -.185E+03   -.282E+02 0.135E+02 0.190E+03   -.111E+01 0.636E+00 -.512E+01
   0.140E+03 -.113E+03 -.460E+02   -.145E+03 0.114E+03 0.483E+02   0.454E+01 -.134E+01 -.231E+01
   -.140E+03 0.111E+03 0.465E+02   0.145E+03 -.113E+03 -.489E+02   -.455E+01 0.133E+01 0.231E+01
   0.241E+02 0.178E+03 -.392E+02   -.230E+02 -.182E+03 0.415E+02   -.112E+01 0.459E+01 -.229E+01
   -.266E+02 -.177E+03 0.449E+02   0.255E+02 0.182E+03 -.472E+02   0.113E+01 -.462E+01 0.227E+01
   -.262E+02 0.177E+03 -.465E+02   0.251E+02 -.182E+03 0.488E+02   0.112E+01 0.461E+01 -.231E+01
   0.277E+02 -.178E+03 0.460E+02   -.266E+02 0.183E+03 -.484E+02   -.112E+01 -.460E+01 0.231E+01
   0.140E+03 -.809E+02 -.904E+02   -.144E+03 0.835E+02 0.909E+02   0.452E+01 -.265E+01 -.492E+00
   -.135E+03 0.862E+02 0.903E+02   0.139E+03 -.888E+02 -.908E+02   -.453E+01 0.263E+01 0.492E+00
   -.158E+03 -.617E+02 -.913E+02   0.163E+03 0.645E+02 0.919E+02   -.476E+01 -.272E+01 -.515E+00
   0.132E+03 0.106E+03 0.910E+02   -.137E+03 -.108E+03 -.916E+02   0.473E+01 0.275E+01 0.513E+00
   -.143E+03 -.113E+03 -.442E+02   0.147E+03 0.115E+03 0.465E+02   -.455E+01 -.136E+01 -.231E+01
   0.141E+03 0.112E+03 0.490E+02   -.146E+03 -.113E+03 -.513E+02   0.456E+01 0.132E+01 0.232E+01
   0.117E+02 0.409E+02 0.188E+03   -.104E+02 -.404E+02 -.194E+03   -.123E+01 -.583E+00 0.536E+01
   -.409E+02 0.994E+01 -.188E+03   0.398E+02 -.107E+02 0.194E+03   0.112E+01 0.761E+00 -.536E+01
   -.918E+01 0.101E+02 -.931E+02   0.919E+01 -.108E+02 0.933E+02   0.190E-02 0.716E+00 -.211E+00
   -.200E+00 -.871E+01 0.929E+02   0.162E+00 0.942E+01 -.932E+02   0.352E-01 -.731E+00 0.215E+00
   -.219E+01 -.858E+02 0.420E+02   0.218E+01 0.857E+02 -.428E+02   0.521E-02 0.461E-01 0.787E+00
   -.840E+00 0.828E+02 -.406E+02   0.833E+00 -.828E+02 0.413E+02   0.575E-02 -.514E-01 -.786E+00
   -.809E+02 0.365E+02 0.247E+02   0.815E+02 -.361E+02 -.244E+02   -.613E+00 -.412E+00 -.286E+00
   0.840E+02 -.361E+02 -.281E+02   -.846E+02 0.357E+02 0.278E+02   0.622E+00 0.402E+00 0.290E+00
   0.812E+02 0.370E+02 0.274E+02   -.818E+02 -.366E+02 -.272E+02   0.601E+00 -.422E+00 -.235E+00
   -.816E+02 -.323E+02 -.333E+02   0.822E+02 0.319E+02 0.331E+02   -.578E+00 0.365E+00 0.270E+00
   -.713E+02 0.421E+02 0.406E+02   0.713E+02 -.421E+02 -.413E+02   0.416E-01 -.307E-01 0.786E+00
   0.753E+02 -.410E+02 -.420E+02   -.753E+02 0.410E+02 0.428E+02   -.424E-01 0.184E-01 -.786E+00
   0.767E+01 -.902E+02 0.272E+02   -.830E+01 0.905E+02 -.269E+02   0.649E+00 -.329E+00 -.282E+00
   -.850E+01 0.881E+02 -.259E+02   0.913E+01 -.884E+02 0.256E+02   -.652E+00 0.328E+00 0.285E+00
   0.687E+02 0.547E+02 0.335E+02   -.686E+02 -.553E+02 -.333E+02   -.254E-01 0.682E+00 -.271E+00
   -.727E+02 -.519E+02 -.274E+02   0.726E+02 0.527E+02 0.272E+02   0.647E-01 -.732E+00 0.238E+00
   -.721E+02 0.514E+02 0.259E+02   0.720E+02 -.522E+02 -.256E+02   0.410E-01 0.729E+00 -.284E+00
   0.743E+02 -.517E+02 -.271E+02   -.742E+02 0.525E+02 0.268E+02   -.401E-01 -.727E+00 0.282E+00
   0.762E+01 -.418E+01 -.929E+02   -.822E+01 0.457E+01 0.931E+02   0.614E+00 -.396E+00 -.214E+00
   -.421E+01 0.130E+02 0.931E+02   0.480E+01 -.133E+02 -.933E+02   -.621E+00 0.356E+00 0.212E+00
   -.212E+02 0.614E+01 -.937E+02   0.220E+02 -.572E+01 0.939E+02   -.859E+00 -.423E+00 -.217E+00
   0.526E+01 0.214E+02 0.935E+02   -.604E+01 -.219E+02 -.937E+02   0.793E+00 0.532E+00 0.215E+00
   -.108E+02 -.908E+02 0.282E+02   0.114E+02 0.912E+02 -.279E+02   -.658E+00 -.338E+00 -.290E+00
   0.886E+01 0.883E+02 -.246E+02   -.951E+01 -.886E+02 0.244E+02   0.662E+00 0.325E+00 0.285E+00
   0.642E+02 0.554E+02 0.455E+02   -.641E+02 -.554E+02 -.465E+02   -.131E+00 -.297E-01 0.101E+01
   -.800E+02 -.280E+02 -.453E+02   0.800E+02 0.279E+02 0.463E+02   0.875E-01 0.100E+00 -.999E+00
   -.125E+03 -.701E+02 -.861E+02   0.128E+03 0.715E+02 0.859E+02   -.242E+01 -.141E+01 0.119E+00
   0.123E+03 0.734E+02 0.860E+02   -.126E+03 -.748E+02 -.859E+02   0.243E+01 0.139E+01 -.119E+00
   0.119E+03 -.107E+03 -.350E+02   -.121E+03 0.107E+03 0.363E+02   0.243E+01 -.349E+00 -.136E+01
   -.121E+03 0.104E+03 0.378E+02   0.124E+03 -.104E+03 -.391E+02   -.240E+01 0.354E+00 0.134E+01
   -.291E+02 0.157E+03 -.377E+02   0.282E+02 -.159E+03 0.391E+02   0.890E+00 0.225E+01 -.134E+01
   0.331E+02 -.156E+03 0.350E+02   -.322E+02 0.158E+03 -.364E+02   -.912E+00 -.228E+01 0.136E+01
   0.279E+02 0.177E+02 0.164E+03   -.270E+02 -.172E+02 -.167E+03   -.891E+00 -.554E+00 0.260E+01
   -.293E+02 -.154E+02 -.164E+03   0.283E+02 0.149E+02 0.167E+03   0.925E+00 0.495E+00 -.260E+01
   -.150E+03 -.526E+02 -.366E+02   0.151E+03 0.545E+02 0.380E+02   -.153E+01 -.191E+01 -.135E+01
   0.153E+03 0.530E+02 0.360E+02   -.154E+03 -.549E+02 -.373E+02   0.151E+01 0.190E+01 0.135E+01
   -.122E+03 -.106E+03 -.359E+02   0.125E+03 0.106E+03 0.373E+02   -.240E+01 -.354E+00 -.135E+01
   0.120E+03 0.103E+03 0.367E+02   -.123E+03 -.104E+03 -.380E+02   0.242E+01 0.365E+00 0.135E+01
   0.145E+03 -.465E+02 -.267E+02   -.147E+03 0.485E+02 0.281E+02   0.167E+01 -.207E+01 -.146E+01
   -.155E+03 0.575E+02 0.400E+02   0.157E+03 -.594E+02 -.412E+02   -.146E+01 0.192E+01 0.126E+01
   -.298E+02 0.166E+02 0.159E+03   0.289E+02 -.161E+02 -.162E+03   0.888E+00 -.519E+00 0.260E+01
   0.318E+02 -.169E+02 -.162E+03   -.309E+02 0.163E+02 0.164E+03   -.895E+00 0.517E+00 -.258E+01
   -.996E+00 0.147E+03 -.864E+02   0.107E+01 -.150E+03 0.863E+02   -.660E-01 0.271E+01 0.123E+00
   0.530E+01 -.127E+03 0.875E+02   -.534E+01 0.130E+03 -.874E+02   0.273E-01 -.304E+01 -.102E+00
   0.107E+03 -.682E+02 -.876E+02   -.110E+03 0.697E+02 0.875E+02   0.262E+01 -.154E+01 0.105E+00
   -.127E+03 0.742E+02 0.863E+02   0.129E+03 -.757E+02 -.862E+02   -.231E+01 0.141E+01 -.125E+00
   -.133E+01 -.360E+02 0.162E+03   0.133E+01 0.350E+02 -.164E+03   -.458E-04 0.103E+01 0.258E+01
   0.550E+00 0.341E+02 -.159E+03   -.553E+00 -.330E+02 0.162E+03   0.491E-02 -.103E+01 -.260E+01
   0.278E+02 0.163E+03 -.399E+02   -.269E+02 -.166E+03 0.411E+02   -.926E+00 0.222E+01 -.126E+01
   -.322E+02 -.149E+03 0.268E+02   0.313E+02 0.151E+03 -.283E+02   0.956E+00 -.247E+01 0.145E+01
   -.424E+03 0.152E+03 -.113E+03   0.468E+03 -.148E+03 0.113E+03   -.442E+02 -.372E+01 -.535E+00
   0.418E+03 -.155E+03 0.113E+03   -.462E+03 0.152E+03 -.113E+03   0.443E+02 0.378E+01 0.497E+00
   -.419E+03 0.518E+02 -.184E+03   0.463E+03 -.535E+02 0.180E+03   -.441E+02 0.165E+01 0.344E+01
   0.412E+03 -.572E+02 0.185E+03   -.456E+03 0.588E+02 -.182E+03   0.442E+02 -.160E+01 -.345E+01
   0.184E+03 -.188E+03 0.372E+03   -.182E+03 0.217E+03 -.406E+03   -.190E+01 -.282E+02 0.342E+02
   -.180E+03 0.190E+03 -.379E+03   0.178E+03 -.218E+03 0.413E+03   0.187E+01 0.282E+02 -.341E+02
   0.182E+03 -.293E+03 0.306E+03   -.180E+03 0.315E+03 -.345E+03   -.174E+01 -.229E+02 0.381E+02
   -.179E+03 0.292E+03 -.312E+03   0.178E+03 -.315E+03 0.350E+03   0.173E+01 0.227E+02 -.380E+02
   -.253E+03 -.332E+03 0.185E+03   0.276E+03 0.369E+03 -.182E+03   -.237E+02 -.373E+02 -.340E+01
   0.260E+03 0.334E+03 -.185E+03   -.283E+03 -.372E+03 0.182E+03   0.236E+02 0.373E+02 0.339E+01
   -.741E+02 -.254E+03 -.375E+03   0.995E+02 0.267E+03 0.409E+03   -.254E+02 -.126E+02 -.341E+02
   0.747E+02 0.251E+03 0.374E+03   -.100E+03 -.263E+03 -.408E+03   0.253E+02 0.126E+02 0.341E+02
   0.252E+03 0.631E+02 -.364E+03   -.275E+03 -.478E+02 0.398E+03   0.236E+02 -.153E+02 -.345E+02
   -.256E+03 -.649E+02 0.377E+03   0.279E+03 0.497E+02 -.412E+03   -.235E+02 0.152E+02 0.343E+02
   -.159E+03 -.303E+03 -.305E+03   0.180E+03 0.313E+03 0.343E+03   -.206E+02 -.982E+01 -.380E+02
   0.161E+03 0.300E+03 0.304E+03   -.181E+03 -.310E+03 -.342E+03   0.206E+02 0.986E+01 0.380E+02
   -.333E+03 -.275E+03 0.114E+03   0.352E+03 0.315E+03 -.114E+03   -.193E+02 -.401E+02 0.545E+00
   0.345E+03 0.283E+03 -.114E+03   -.365E+03 -.323E+03 0.114E+03   0.191E+02 0.399E+02 -.579E+00
   -.797E+02 0.454E+03 0.109E+03   0.105E+03 -.489E+03 -.109E+03   -.250E+02 0.354E+02 -.191E+00
   0.416E+02 -.413E+03 -.123E+03   -.705E+02 0.451E+03 0.124E+03   0.289E+02 -.373E+02 -.101E+01
   0.343E+03 0.128E+02 -.301E+03   -.362E+03 -.783E-01 0.339E+03   0.188E+02 -.127E+02 -.381E+02
   -.345E+03 -.142E+02 0.308E+03   0.363E+03 0.142E+01 -.346E+03   -.188E+02 0.128E+02 0.380E+02
   -.177E+03 0.404E+03 0.181E+03   0.197E+03 -.442E+03 -.176E+03   -.207E+02 0.379E+02 -.444E+01
   0.133E+03 -.356E+03 -.201E+03   -.153E+03 0.398E+03 0.195E+03   0.201E+02 -.421E+02 0.620E+01
   -.419E+03 -.576E+02 0.185E+03   0.463E+03 0.594E+02 -.182E+03   -.441E+02 -.183E+01 -.339E+01
   0.413E+03 0.529E+02 -.186E+03   -.458E+03 -.548E+02 0.182E+03   0.442E+02 0.191E+01 0.340E+01
   -.418E+03 -.158E+03 0.114E+03   0.462E+03 0.154E+03 -.114E+03   -.441E+02 0.344E+01 0.581E+00
   0.405E+03 0.151E+03 -.114E+03   -.449E+03 -.147E+03 0.114E+03   0.443E+02 -.333E+01 -.552E+00
   0.185E+03 0.291E+03 -.308E+03   -.183E+03 -.314E+03 0.346E+03   -.169E+01 0.226E+02 -.380E+02
   -.183E+03 -.291E+03 0.301E+03   0.181E+03 0.313E+03 -.339E+03   0.166E+01 -.226E+02 0.381E+02
   0.184E+03 0.189E+03 -.377E+03   -.183E+03 -.217E+03 0.412E+03   -.141E+01 0.279E+02 -.343E+02
   -.180E+03 -.187E+03 0.364E+03   0.179E+03 0.215E+03 -.399E+03   0.145E+01 -.280E+02 0.345E+02
   -.254E+03 0.606E+02 -.374E+03   0.278E+03 -.449E+02 0.408E+03   -.236E+02 -.156E+02 -.341E+02
   0.257E+03 -.628E+02 0.375E+03   -.281E+03 0.471E+02 -.409E+03   0.236E+02 0.157E+02 0.341E+02
   -.743E+02 -.439E+03 -.113E+03   0.997E+02 0.476E+03 0.113E+03   -.254E+02 -.364E+02 -.500E+00
   0.808E+02 0.443E+03 0.113E+03   -.106E+03 -.480E+03 -.113E+03   0.253E+02 0.364E+02 0.534E+00
   0.242E+03 -.293E+03 0.202E+03   -.268E+03 0.331E+03 -.196E+03   0.264E+02 -.385E+02 -.607E+01
   -.261E+03 0.355E+03 -.181E+03   0.284E+03 -.392E+03 0.177E+03   -.224E+02 0.369E+02 0.437E+01
   -.157E+03 -.386E+03 -.185E+03   0.177E+03 0.425E+03 0.182E+03   -.207E+02 -.391E+02 0.345E+01
   0.165E+03 0.389E+03 0.184E+03   -.185E+03 -.428E+03 -.180E+03   0.206E+02 0.390E+02 -.343E+01
   -.340E+03 0.108E+02 -.304E+03   0.359E+03 0.208E+01 0.342E+03   -.188E+02 -.129E+02 -.380E+02
   0.342E+03 -.136E+02 0.305E+03   -.361E+03 0.724E+00 -.343E+03   0.188E+02 0.129E+02 0.380E+02
   -.741E+02 0.251E+03 0.379E+03   0.995E+02 -.263E+03 -.413E+03   -.253E+02 0.125E+02 0.341E+02
   0.711E+02 -.253E+03 -.372E+03   -.965E+02 0.266E+03 0.406E+03   0.254E+02 -.124E+02 -.342E+02
   0.337E+03 -.243E+03 0.122E+03   -.355E+03 0.287E+03 -.124E+03   0.178E+02 -.437E+02 0.109E+01
   -.353E+03 0.296E+03 -.110E+03   0.371E+03 -.335E+03 0.109E+03   -.181E+02 0.394E+02 0.107E+00
   -.164E+03 0.302E+03 0.313E+03   0.184E+03 -.311E+03 -.351E+03   -.206E+02 0.988E+01 0.380E+02
   0.163E+03 -.304E+03 -.307E+03   -.183E+03 0.314E+03 0.345E+03   0.207E+02 -.993E+01 -.381E+02
   0.313E+03 -.542E+03 0.108E+01   -.324E+03 0.561E+03 -.124E+01   0.108E+02 -.188E+02 0.181E+00
 -----------------------------------------------------------------------------------------------
   -.217E+02 0.377E+02 -.275E+00   0.341E-12 -.136E-11 0.846E-12   0.217E+02 -.377E+02 0.276E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     11.62856      6.69918      8.16940         0.009076     -0.006552     -0.004866
     26.15999     15.08927      7.25292         0.001277     -0.011376      0.004267
      7.28967      9.93330      3.59065        -0.001273     -0.006028      0.003614
     30.48651     11.87462     11.83229         0.001673      0.004233     -0.002223
     12.24910      1.34521      3.58987        -0.004278      0.001000      0.002190
     25.52860     20.46371     11.83143         0.005967     -0.001718     -0.003383
      6.65539      3.82915      0.04132         0.012363     -0.004524     -0.007912
     31.13148     17.96144     15.38138        -0.001837     -0.013159      0.006515
     14.40432      5.07703      3.58990        -0.002063      0.004533      0.002835
     23.37303     16.73203     11.83203         0.002347     -0.005095     -0.003148
     11.59922      9.93432      3.59010         0.003017     -0.004632      0.003039
     26.17703     11.87412     11.83224        -0.002629      0.004121     -0.002718
      4.49795      5.05564      3.56292         0.000657      0.003388     -0.014739
     33.29728     16.70727     11.87206        -0.001343     -0.002762      0.000887
     12.24939      3.83306      0.07095        -0.004438      0.003090     -0.001078
     25.52763     17.97611     15.35058         0.004889     -0.003107      0.000489
      9.47343      2.96687      8.17436        -0.010412      0.001602     -0.002601
     28.31497     18.82046      7.24393        -0.021319      0.004861     -0.000624
      7.31979      6.69894      8.17759         0.007131      0.020317      0.001103
     30.46980     15.08898      7.24732         0.003219      0.011171      0.003418
      9.44453      8.69040      0.07155         0.000079     -0.005832     -0.000732
     28.33183     13.11828     15.35121        -0.000608      0.005512      0.001444
      6.65771      1.32857      3.55243         0.005083     -0.002909     -0.003612
     31.14966     20.44166     11.85872        -0.004541      0.003672      0.014610
     10.74021     10.90400      7.71112         0.001236      0.003189     -0.000125
     27.03703     10.89290      7.71311         0.008952     -0.006050      0.001389
     18.90066      6.19071     14.35589         0.006299     -0.008571      0.001905
     18.89054     15.60756      1.05539         0.001664      0.000099      0.000211
     14.82407      3.84172      7.70903         0.000385     -0.010740     -0.001433
     22.96275     17.96065      7.71102        -0.002516      0.000521     -0.000367
     14.81378      8.55194      1.05728        -0.003258     -0.000514     -0.003804
     22.96296     13.25691     14.36485         0.002024      0.002388      0.004050
     14.81398     13.25394     14.36715        -0.000699     -0.001785      0.000603
     22.96430      8.53664      1.06680         0.004089     -0.008328     -0.002173
     14.72222     18.11993      7.71191        -0.014014      0.025114     -0.002501
     22.92169      3.92089      7.70903        -0.013189      0.019627      0.002652
      9.46608      8.34366      8.09550         0.017495      0.006180      0.001049
     28.31774     13.45344      7.32730        -0.000127     -0.004455      0.002473
      9.44424     10.40720      5.16676         0.001726     -0.002810     -0.002610
     28.33200     11.39649     10.25666         0.001167      0.005549      0.004110
     11.23948      1.52725      1.07950         0.002774      0.003224      0.003273
     26.54260     20.27815     14.33867         0.002135     -0.005345     -0.003994
      7.66372      1.52476      1.05347         0.006062     -0.000739     -0.006379
     30.12724     20.26857     14.35922        -0.001762     -0.009624      0.016597
     13.74049      2.97198      5.16553        -0.005936      0.001320     -0.005502
     24.04093     18.83473     10.25533         0.001438     -0.003876      0.004225
     11.94637      8.96614      1.08086        -0.006950      0.000797      0.004119
     25.83014     12.84372     14.34108         0.006583      0.001053     -0.005119
      5.15938      5.85299      1.06250         0.008985     -0.003614     -0.015701
     32.62317     15.93563     14.37042        -0.002595     -0.003880      0.002898
     13.73805      5.86228      1.08106        -0.004044     -0.005620      0.004794
     24.03794     15.94727     14.34127         0.002906      0.006617     -0.004064
     11.96615      4.01260      8.09463         0.004995     -0.000602     -0.002632
     25.81724     17.78419      7.32654        -0.014592     -0.013030     -0.000761
      6.95595      4.06977      8.10887        -0.008670      0.024057     -0.002013
     30.77370     17.82113      7.31329        -0.015740      0.019410      0.001340
      6.94335      8.96215      1.08367         0.003579     -0.005054      0.003690
     30.83364     12.83989     14.34287        -0.004284     -0.001517     -0.004025
      5.13931      2.98922      5.11146        -0.006409      0.016696     -0.004671
     32.61813     18.85349     10.31061        -0.011581      0.015774      0.005156
      9.47488      6.85653      8.19519         0.016038      0.013566      0.000183
     28.31516     14.94020      7.22755        -0.004272     -0.007036      0.003526
      9.44452     10.00607      3.72799         0.002030     -0.005134      0.006234
     28.33184     11.80343     11.69404        -0.001806      0.003120     -0.005070
     12.17732      2.47662      1.75087        -0.005776      0.000577     -0.002531
     25.59869     19.33281     13.67084         0.008191     -0.001612      0.000779
      6.72460      2.46917      1.71798         0.011147     -0.008418     -0.013295
     31.06725     19.31713     13.70147        -0.001415     -0.010173      0.018348
     13.38814      3.17559      3.72812        -0.001397      0.003060      0.006201
     24.38822     18.63393     11.69412         0.003513     -0.004375     -0.006251
     10.65549      9.30785      1.75059         0.004827     -0.006357     -0.000522
     27.12108     12.50314     13.67093        -0.004968      0.006309      0.000990
      5.51324      4.56349      1.72069         0.010999     -0.004882     -0.020076
     32.27515     17.22096     13.70523         0.002465     -0.014053      0.012995
     13.38758      4.57397      1.75120        -0.003491      0.007544     -0.000767
     24.38747     17.23606     13.67152         0.002663     -0.007845      0.000409
     10.67995      4.75829      8.19429         0.007658      0.001261     -0.002607
     27.10072     17.03300      7.22669        -0.019041     -0.007874      0.000393
      8.26742      4.76363      8.20101        -0.005998      0.005808     -0.000673
     29.51705     17.03212      7.22120        -0.002635      0.009122     -0.000427
      8.23404      9.30717      1.75130        -0.003243     -0.008137     -0.000518
     29.54258     12.50244     13.67136         0.002334      0.005554      0.001797
      5.51463      3.15682      3.68482        -0.002028     -0.002223      0.004056
     32.28542     18.61199     11.73753         0.002176     -0.000193     -0.001974
     10.68577      6.15713      8.19601         0.014297      0.000753     -0.002356
     27.10087     15.63461      7.22598        -0.008166     -0.009949      0.002726
      8.23164      9.77617      3.06948        -0.001112     -0.006307      0.004417
     29.54461     12.03392     12.35283         0.001545      0.003169     -0.000832
     12.58213      2.24058      3.06935        -0.004086     -0.000677      0.001477
     25.19375     19.56938     12.35264         0.005841     -0.002340     -0.004381
      6.32038      3.63361      1.05746         0.008678     -0.006548     -0.011314
     31.46866     18.15339     14.36523        -0.000018     -0.008528      0.011967
     13.79523      4.34109      3.06937        -0.002622      0.002625      0.003083
     23.98061     17.46876     12.35310         0.003794     -0.002580     -0.002977
     10.65740      9.77651      3.06902         0.000428     -0.004464      0.003026
     27.11892     12.03364     12.35278        -0.000278      0.003553     -0.003698
      5.10571      4.32526      3.03347         0.005832     -0.004781     -0.012608
     32.68957     17.44702     12.38878        -0.001415     -0.004228      0.006658
     12.58228      3.64094      1.08871        -0.004899      0.000770      0.000171
     25.19325     18.16898     14.33348         0.004978     -0.002105     -0.000536
      9.47036      4.05463      8.19941         0.002982      0.007342     -0.002414
     28.30745     17.73314      7.21986        -0.013135     -0.003042     -0.001462
      8.26514      6.16167      8.20201         0.008500      0.009954      0.001628
     29.52943     15.63581      7.22256        -0.007137      0.000884      0.002465
      9.44465      9.07645      1.08863         0.000177     -0.005458      0.000817
     28.33175     12.73396     14.33345         0.001948      0.004498     -0.000209
      6.32138      2.22411      3.03440         0.007521     -0.005089     -0.008653
     31.47797     19.55039     12.38871        -0.001496     -0.006060      0.013144
     10.61778      8.90669      8.04230         0.013175      0.002755      0.000162
     27.16549     12.89229      7.38110         0.002374     -0.000571      0.000682
     10.59785     11.26179      9.71121         0.001735      0.003207      0.004127
     27.17880     10.53985      5.71280         0.003067     -0.007252     -0.001331
     17.46893      4.93159     13.64060         0.006937     -0.010078     -0.004980
     20.31561     16.87158      1.77625         0.003678      0.002171      0.001571
     17.47600      7.29388     15.28850         0.007488     -0.004303     -0.007381
     20.31376     14.50270      0.12532         0.002529     -0.006245      0.008599
     14.43995      3.89981      5.70983         0.001174     -0.002256     -0.002772
     23.34352     17.90505      9.71084         0.002595     -0.003216      0.003657
     13.00786      9.15643      1.77647        -0.003924      0.000124      0.001443
     24.76866     12.65313     13.64555         0.003845      0.000214     -0.001373
     23.35238      6.66938      1.76642         0.004332     -0.006504     -0.010868
     14.43077     15.11759     13.66773         0.000839     -0.000920      0.005435
     15.05204     10.33664      0.10749         0.000953      0.003209     -0.003293
     22.72425     11.47272     15.31472        -0.001380     -0.002558      0.002791
     16.47489      2.70422      7.37873        -0.007217     -0.010674     -0.002136
     21.31103     19.09177      8.04274        -0.006201      0.000150      0.001724
     12.98687     17.14608      7.38864        -0.011857      0.021195     -0.002889
     24.81750      4.81481      8.07888        -0.001715      0.020345     -0.002949
     21.29832      7.85717      0.11134        -0.001823     -0.008024      0.001774
     16.47923     13.94056     15.31664         0.005155     -0.003971      0.004213
     15.03765     18.30201      5.72312        -0.002498      0.015297     -0.001038
     22.73101      3.57236      9.81331         0.002315      0.012652      0.013457
     10.59805     10.54636      5.71129         0.001764     -0.003712     -0.003625
     27.17874     11.25464      9.71233         0.001869     -0.001917      0.002884
     10.58627     12.89997      7.37920         0.002440      0.005472     -0.001645
     27.19696      8.89450      8.04348         0.013515      0.000910      0.001822
     17.46305     14.50905      0.10578         0.001349     -0.006832     -0.004248
     20.32222      7.29371     15.31101         0.008048     -0.002558     -0.001706
     17.46817     16.87078      1.75618         0.000219      0.000401     -0.006530
     20.32379      4.92115     13.65530         0.003895     -0.007114      0.010462
     14.43383      6.68626      1.77658        -0.001983     -0.003150      0.001569
     23.34241     15.12314     13.64565         0.001922      0.003301     -0.001432
     13.02825      4.72993      8.04093        -0.001076     -0.002427     -0.000412
     24.75378     17.06828      7.37980        -0.008011     -0.009802     -0.000340
     23.31709      3.91227      5.60732        -0.012940      0.002823     -0.011549
     14.40752     17.93657      9.70007        -0.011165      0.011313     -0.002607
     15.05889      3.54250      9.70931         0.005137     -0.005688      0.001044
     22.72405     18.26282      5.71096        -0.003364      0.000200     -0.004447
     16.47829      7.86661      0.10741         0.002756     -0.000283     -0.002584
     21.29823     13.94287     15.31466        -0.003176      0.000674      0.002772
     13.00694     12.65163     13.64620        -0.004551     -0.001243     -0.001351
     24.77085      9.14696      1.78182         0.005076     -0.010916      0.005276
     21.19843      2.72515      7.34108        -0.017973      0.011737      0.002405
     16.43336     19.13603      8.03556        -0.012521      0.020682      0.001966
     15.05951     11.46868     15.29642         0.004051     -0.005293     -0.008323
     22.72074     10.32252      0.13537         0.001245     -0.008108      0.004362
     22.00062      5.52190      7.69642        -0.012392      0.012513      0.012838
 -----------------------------------------------------------------------------------
    total drift:                                0.000102     -0.000544      0.000435


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1132.03716457 eV

  energy  without entropy=    -1132.03716457  energy(sigma->0) =    -1132.03716457
 


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


    POTLOK:  cpu time    0.8517: real time    0.8531


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


 stress matrix after NEB project (eV)
      4.58160      0.00377     -1.10545
      0.00377      4.52711     -0.57010
     -1.10545     -0.57010      4.60398
  FORCES: max atom, RMS     0.028868    0.011720
  FORCE total and by dimension    0.146857    0.025114
  Stress total and by dimension    8.110268    4.603976
 writing wavefunctions
     LOOP+:  cpu time   90.5288: real time   91.0427
    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        0.635   0.049   0.000   0.684
 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        0.635   0.049   0.000   0.684
 19        0.635   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        0.635   0.049   0.000   0.684
 25        0.475   0.534   8.460   9.469
 26        0.474   0.531   8.459   9.464
 27        0.474   0.532   8.460   9.466
 28        0.476   0.535   8.461   9.472
 29        0.474   0.531   8.459   9.465
 30        0.475   0.534   8.460   9.470
 31        0.473   0.529   8.458   9.460
 32        0.473   0.529   8.458   9.460
 33        0.476   0.535   8.461   9.472
 34        0.474   0.532   8.460   9.466
 35        0.498   0.564   8.402   9.463
 36        0.439   0.636   8.291   9.365
 37        0.862   1.697   0.000   2.560
 38        0.862   1.697   0.000   2.560
 39        0.862   1.695   0.000   2.557
 40        0.862   1.694   0.000   2.556
 41        0.862   1.694   0.000   2.556
 42        0.862   1.695   0.000   2.557
 43        0.863   1.698   0.000   2.561
 44        0.862   1.697   0.000   2.560
 45        0.862   1.694   0.000   2.556
 46        0.862   1.695   0.000   2.557
 47        0.862   1.694   0.000   2.556
 48        0.862   1.694   0.000   2.556
 49        0.862   1.697   0.000   2.560
 50        0.863   1.698   0.000   2.561
 51        0.862   1.694   0.000   2.556
 52        0.862   1.694   0.000   2.556
 53        0.862   1.697   0.000   2.560
 54        0.862   1.697   0.000   2.560
 55        0.865   1.703   0.000   2.568
 56        0.865   1.703   0.000   2.568
 57        0.862   1.695   0.000   2.557
 58        0.862   1.694   0.000   2.556
 59        0.866   1.708   0.000   2.574
 60        0.866   1.708   0.000   2.574
 61        0.867   1.786   0.000   2.653
 62        0.866   1.783   0.000   2.649
 63        0.866   1.781   0.000   2.647
 64        0.866   1.781   0.000   2.646
 65        0.866   1.781   0.000   2.646
 66        0.866   1.781   0.000   2.647
 67        0.867   1.785   0.000   2.652
 68        0.867   1.786   0.000   2.653
 69        0.866   1.781   0.000   2.646
 70        0.866   1.781   0.000   2.647
 71        0.866   1.781   0.000   2.646
 72        0.866   1.781   0.000   2.646
 73        0.867   1.786   0.000   2.653
 74        0.867   1.785   0.000   2.652
 75        0.866   1.781   0.000   2.646
 76        0.866   1.781   0.000   2.646
 77        0.866   1.783   0.000   2.650
 78        0.867   1.786   0.000   2.653
 79        0.867   1.788   0.000   2.655
 80        0.867   1.788   0.000   2.655
 81        0.866   1.781   0.000   2.647
 82        0.866   1.781   0.000   2.646
 83        0.868   1.790   0.000   2.658
 84        0.868   1.790   0.000   2.657
 85        0.876   1.762   0.000   2.638
 86        0.876   1.762   0.000   2.638
 87        0.876   1.761   0.000   2.637
 88        0.876   1.761   0.000   2.637
 89        0.876   1.761   0.000   2.637
 90        0.876   1.761   0.000   2.637
 91        0.876   1.762   0.000   2.638
 92        0.876   1.762   0.000   2.638
 93        0.876   1.761   0.000   2.637
 94        0.876   1.761   0.000   2.637
 95        0.876   1.761   0.000   2.637
 96        0.876   1.761   0.000   2.637
 97        0.878   1.764   0.000   2.642
 98        0.876   1.765   0.000   2.641
 99        0.876   1.761   0.000   2.637
100        0.876   1.761   0.000   2.637
101        0.876   1.763   0.000   2.638
102        0.878   1.765   0.000   2.643
103        0.878   1.765   0.000   2.643
104        0.876   1.763   0.000   2.638
105        0.876   1.761   0.000   2.637
106        0.876   1.761   0.000   2.637
107        0.876   1.765   0.000   2.642
108        0.878   1.764   0.000   2.642
109        1.575   3.530   0.000   5.105
110        1.575   3.530   0.000   5.105
111        1.574   3.529   0.000   5.104
112        1.575   3.529   0.000   5.104
113        1.575   3.529   0.000   5.104
114        1.574   3.529   0.000   5.104
115        1.575   3.531   0.000   5.105
116        1.575   3.531   0.000   5.105
117        1.575   3.529   0.000   5.104
118        1.574   3.529   0.000   5.104
119        1.574   3.529   0.000   5.104
120        1.574   3.529   0.000   5.104
121        1.575   3.530   0.000   5.105
122        1.574   3.532   0.000   5.106
123        1.574   3.529   0.000   5.104
124        1.574   3.529   0.000   5.104
125        1.575   3.530   0.000   5.105
126        1.574   3.531   0.000   5.106
127        1.576   3.522   0.000   5.097
128        1.583   3.527   0.000   5.109
129        1.574   3.529   0.000   5.104
130        1.574   3.529   0.000   5.104
131        1.576   3.521   0.000   5.097
132        1.583   3.532   0.000   5.115
133        1.574   3.529   0.000   5.104
134        1.575   3.529   0.000   5.104
135        1.574   3.531   0.000   5.106
136        1.575   3.530   0.000   5.105
137        1.574   3.529   0.000   5.104
138        1.574   3.529   0.000   5.104
139        1.574   3.532   0.000   5.106
140        1.575   3.530   0.000   5.105
141        1.574   3.529   0.000   5.104
142        1.574   3.529   0.000   5.104
143        1.575   3.530   0.000   5.105
144        1.575   3.530   0.000   5.105
145        1.583   3.532   0.000   5.115
146        1.576   3.521   0.000   5.097
147        1.575   3.529   0.000   5.104
148        1.574   3.529   0.000   5.104
149        1.574   3.529   0.000   5.104
150        1.574   3.529   0.000   5.104
151        1.574   3.529   0.000   5.104
152        1.575   3.529   0.000   5.104
153        1.583   3.527   0.000   5.109
154        1.576   3.522   0.000   5.097
155        1.575   3.531   0.000   5.105
156        1.575   3.531   0.000   5.105
157        1.604   3.167   0.000   4.771
------------------------------------------------
tot      160.686 306.093 101.290 568.069
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000  -0.000   0.000   0.000
  2        0.000  -0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4       -0.000  -0.000   0.000  -0.000
  5       -0.000  -0.000   0.000  -0.000
  6        0.000   0.000   0.000   0.000
  7        0.000  -0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.001   0.001
 28        0.000   0.000   0.001   0.001
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.001   0.001
 34        0.000   0.000   0.001   0.001
 35       -0.001   0.000   0.021   0.020
 36       -0.002   0.002   0.728   0.727
 37       -0.000  -0.000   0.000  -0.000
 38        0.000   0.000   0.000   0.000
 39       -0.000   0.000   0.000   0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43        0.000   0.000   0.000   0.000
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000   0.000   0.000   0.000
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.000   0.000  -0.000
 49       -0.000  -0.000   0.000  -0.000
 50        0.000   0.000   0.000   0.000
 51       -0.000  -0.000   0.000  -0.000
 52       -0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54       -0.000  -0.000   0.000  -0.000
 55       -0.000  -0.000   0.000  -0.001
 56       -0.000  -0.000   0.000  -0.001
 57       -0.000  -0.000   0.000  -0.000
 58       -0.000  -0.000   0.000  -0.000
 59       -0.001  -0.000   0.000  -0.001
 60       -0.001  -0.000   0.000  -0.001
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000   0.000   0.000   0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.001   0.000   0.001
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.001   0.000   0.001
 75        0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77        0.000   0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79        0.001   0.002   0.000   0.003
 80        0.001   0.002   0.000   0.003
 81       -0.000  -0.000   0.000  -0.000
 82       -0.000   0.000   0.000   0.000
 83        0.001   0.003   0.000   0.004
 84        0.001   0.003   0.000   0.004
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.000   0.000  -0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93        0.000  -0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.001   0.000   0.001
 99        0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.001
102        0.000  -0.000   0.000   0.000
103        0.000  -0.000   0.000   0.000
104        0.000   0.000   0.000   0.001
105        0.000   0.000   0.000   0.000
106        0.000   0.000   0.000   0.000
107        0.000   0.001   0.000   0.001
108        0.000   0.000   0.000   0.000
109       -0.000   0.000   0.000   0.000
110        0.000   0.000   0.000   0.000
111        0.000   0.000   0.000   0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116       -0.000   0.000   0.000   0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121       -0.000   0.000   0.000   0.000
122       -0.000  -0.000   0.000  -0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125       -0.000   0.000   0.000   0.000
126       -0.000  -0.000   0.000  -0.000
127        0.001   0.001   0.000   0.002
128        0.005   0.067   0.000   0.072
129        0.000   0.000   0.000   0.000
130        0.000   0.000   0.000   0.000
131        0.001   0.004   0.000   0.005
132        0.007   0.092   0.000   0.100
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000   0.000   0.000   0.000
137        0.000   0.000   0.000   0.000
138        0.000   0.000   0.000   0.000
139       -0.000  -0.000   0.000  -0.000
140       -0.000   0.000   0.000   0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144       -0.000   0.000   0.000   0.000
145        0.007   0.093   0.000   0.100
146        0.001   0.004   0.000   0.005
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.005   0.067   0.000   0.072
154        0.001   0.001   0.000   0.002
155       -0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.008   0.625   0.000   0.633
------------------------------------------------
tot        0.038   0.970   0.752   1.760
 

 total amount of memory used by VASP on root node   153140. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19787. kBytes
   fftplans  :      15970. kBytes
   grid      :      52299. kBytes
   one-center:        248. kBytes
   wavefun   :      34836. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      196.172
                            User time (sec):      193.711
                          System time (sec):        2.461
                         Elapsed time (sec):      198.706
  
                   Maximum memory used (kb):      411444.
                   Average memory used (kb):           0.
  
                          Minor page faults:       113337
                          Major page faults:            8
                 Voluntary context switches:         6303
