 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.09.10  00:00:49
 running on   60 total cores
 distrk:  each k-point on   60 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,    6 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  0.236  0.232  0.529-  89 1.09
   2  0.768  0.763  0.471-  90 1.09
   3  0.006  0.526  0.234-  91 1.09
   4  0.995  0.471  0.767-  92 1.09
   5  0.529  0.005  0.233-  93 1.09
   6  0.473  0.994  0.766-  94 1.09
   7  0.236  0.232  0.003-  95 1.09
   8  0.768  0.763  0.998-  96 1.09
   9  0.528  0.233  0.233-  97 1.09
  10  0.472  0.766  0.767-  98 1.09
  11  0.233  0.528  0.233-  99 1.09
  12  0.767  0.472  0.767- 100 1.09
  13  0.006  0.234  0.229- 101 1.09
  14  0.995  0.765  0.769- 102 1.09
  15  0.529  0.233  0.005- 103 1.09
  16  0.472  0.766  0.995- 104 1.09
  17  0.233  0.005  0.529- 105 1.09
  18  0.766  0.993  0.469- 106 1.09
  19  0.006  0.234  0.532- 107 1.09
  20  0.995  0.766  0.471- 108 1.09
  21  0.234  0.528  0.005- 109 1.09
  22  0.767  0.471  0.995- 110 1.09
  23  0.234  0.005  0.232- 111 1.09
  24  0.766  0.993  0.772- 112 1.09
  25  0.864  0.283  0.428- 113 1.10
  26  0.917  0.344  0.320- 113 1.10
  27  0.940  0.325  0.411- 113 1.10
  28  0.837  0.397  0.398- 113 1.10
  29  0.069  0.500  0.500- 140 2.03 114 2.03 138 2.04 116 2.04  30 2.59
  30  0.933  0.498  0.500- 141 2.03 115 2.03 117 2.03 139 2.03  29 2.59
  31  0.501  0.067  0.932- 145 2.03 120 2.03 143 2.03 118 2.03  32 2.59
  32  0.500  0.930  0.070- 121 2.03 144 2.03 119 2.04 142 2.04  31 2.59
  33  0.501  0.067  0.500- 130 2.03 148 2.03 122 2.03 152 2.03  34 2.59
  34  0.500  0.930  0.500- 149 2.03 131 2.03 153 2.04 123 2.04  33 2.59
  35  0.500  0.500  0.069- 124 2.03 128 2.03 154 2.04 146 2.04  36 2.59
  36  0.500  0.500  0.932- 147 2.03 155 2.03 129 2.04 125 2.04  35 2.59
  37  0.070  0.499  0.931- 127 2.03 160 2.03 156 2.04 135 2.04  38 2.59
  38  0.933  0.498  0.069- 126 2.03 161 2.03 157 2.03 134 2.03  37 2.59
  39  0.056  0.943  0.500- 159 2.02 136 2.02 132 2.02 151 2.02  40 2.49
  40  0.924  0.074  0.501- 162 1.85 158 2.14 133 2.15 137 2.15 150 2.15  39 2.49
  41  0.072  0.335  0.526- 141 1.28 114 1.28  65 1.49
  42  0.930  0.663  0.475- 115 1.28 140 1.28  66 1.49
  43  0.071  0.523  0.336- 117 1.28 138 1.28  67 1.49
  44  0.930  0.476  0.665- 139 1.28 116 1.28  68 1.49
  45  0.524  0.070  0.071- 143 1.28 119 1.28  69 1.49
  46  0.477  0.929  0.930- 118 1.28 142 1.28  70 1.49
  47  0.336  0.069  0.070- 120 1.28 144 1.28  71 1.49
  48  0.665  0.927  0.934- 145 1.28 121 1.28  72 1.49
  49  0.524  0.070  0.335- 122 1.28 153 1.28  73 1.49
  50  0.477  0.929  0.665- 152 1.28 123 1.28  74 1.49
  51  0.335  0.524  0.070- 124 1.28 155 1.28  75 1.49
  52  0.665  0.476  0.930- 154 1.28 125 1.28  76 1.49
  53  0.073  0.335  0.067- 160 1.28 126 1.28  77 1.49
  54  0.930  0.663  0.931- 161 1.28 127 1.28  78 1.49
  55  0.524  0.335  0.070- 146 1.28 129 1.28  79 1.49
  56  0.476  0.664  0.930- 147 1.28 128 1.28  80 1.49
  57  0.336  0.070  0.525- 148 1.28 131 1.28  81 1.49
  58  0.665  0.927  0.475- 130 1.28 149 1.28  82 1.49
  59  0.067  0.075  0.526- 133 1.27 159 1.29  83 1.49
  60  0.924  0.932  0.475- 158 1.27 132 1.29  84 1.49
  61  0.071  0.523  0.071- 157 1.28 135 1.28  85 1.49
  62  0.930  0.475  0.930- 134 1.28 156 1.28  86 1.49
  63  0.068  0.075  0.332- 150 1.27 136 1.29  87 1.49
  64  0.925  0.931  0.669- 137 1.27 151 1.29  88 1.49
  65  0.116  0.242  0.532- 107 1.40  89 1.40  41 1.49
  66  0.886  0.756  0.469-  90 1.40 108 1.40  42 1.49
  67  0.115  0.529  0.242-  99 1.40  91 1.40  43 1.49
  68  0.886  0.470  0.758-  92 1.40 100 1.40  44 1.49
  69  0.530  0.114  0.114-  93 1.40 103 1.40  45 1.49
  70  0.471  0.885  0.886- 104 1.40  94 1.40  46 1.49
  71  0.243  0.113  0.112-  95 1.40 111 1.40  47 1.49
  72  0.758  0.883  0.891- 112 1.40  96 1.40  48 1.49
  73  0.530  0.114  0.242-  93 1.40  97 1.40  49 1.49
  74  0.471  0.885  0.758-  98 1.40  94 1.40  50 1.49
  75  0.242  0.530  0.114- 109 1.40  99 1.40  51 1.49
  76  0.758  0.470  0.886- 100 1.40 110 1.40  52 1.49
  77  0.116  0.242  0.110- 101 1.40  95 1.40  53 1.49
  78  0.887  0.756  0.889-  96 1.40 102 1.40  54 1.49
  79  0.530  0.242  0.114-  97 1.40 103 1.40  55 1.49
  80  0.470  0.757  0.886- 104 1.40  98 1.40  56 1.49
  81  0.243  0.114  0.531-  89 1.40 105 1.40  57 1.49
  82  0.758  0.884  0.468- 106 1.40  90 1.40  58 1.49
  83  0.114  0.115  0.532- 105 1.40 107 1.40  59 1.49
  84  0.885  0.885  0.469- 108 1.40 106 1.40  60 1.49
  85  0.115  0.529  0.114- 109 1.40  91 1.40  61 1.49
  86  0.886  0.470  0.886-  92 1.40 110 1.40  62 1.49
  87  0.115  0.115  0.239- 111 1.40 101 1.40  63 1.49
  88  0.885  0.884  0.762- 102 1.40 112 1.40  64 1.49
  89  0.201  0.199  0.531-   1 1.09  65 1.40  81 1.40
  90  0.801  0.798  0.469-   2 1.09  82 1.40  66 1.40
  91  0.072  0.528  0.200-   3 1.09  67 1.40  85 1.40
  92  0.929  0.470  0.801-   4 1.09  68 1.40  86 1.40
  93  0.530  0.071  0.199-   5 1.09  73 1.40  69 1.40
  94  0.471  0.928  0.800-   6 1.09  74 1.40  70 1.40
  95  0.202  0.199  0.068-   7 1.09  77 1.40  71 1.40
  96  0.801  0.798  0.933-   8 1.09  72 1.40  78 1.40
  97  0.530  0.199  0.200-   9 1.09  73 1.40  79 1.40
  98  0.470  0.800  0.801-  10 1.09  80 1.40  74 1.40
  99  0.200  0.530  0.200-  11 1.09  75 1.40  67 1.40
 100  0.801  0.470  0.801-  12 1.09  68 1.40  76 1.40
 101  0.072  0.200  0.196-  13 1.09  77 1.40  87 1.40
 102  0.929  0.799  0.803-  14 1.09  88 1.40  78 1.40
 103  0.530  0.199  0.071-  15 1.09  69 1.40  79 1.40
 104  0.471  0.800  0.929-  16 1.09  80 1.40  70 1.40
 105  0.200  0.071  0.531-  17 1.09  83 1.40  81 1.40
 106  0.800  0.927  0.468-  18 1.09  82 1.40  84 1.40
 107  0.072  0.200  0.532-  19 1.09  65 1.40  83 1.40
 108  0.929  0.799  0.469-  20 1.09  84 1.40  66 1.40
 109  0.200  0.529  0.071-  21 1.09  75 1.40  85 1.40
 110  0.801  0.470  0.929-  22 1.09  86 1.40  76 1.40
 111  0.200  0.071  0.198-  23 1.09  87 1.40  71 1.40
 112  0.800  0.927  0.806-  24 1.09  72 1.40  88 1.40
 113  0.890  0.337  0.389-  28 1.10  27 1.10  26 1.10  25 1.10
 114  0.117  0.370  0.522-  41 1.28  29 2.03
 115  0.885  0.628  0.479-  42 1.28  30 2.03
 116  0.007  0.479  0.630-  44 1.28  29 2.04
 117  0.994  0.519  0.371-  43 1.28  30 2.03
 118  0.481  0.006  0.885-  46 1.28  31 2.03
 119  0.521  0.993  0.116-  45 1.28  32 2.04
 120  0.372  0.114  0.992-  47 1.28  31 2.03
 121  0.629  0.882  0.011-  48 1.28  32 2.03
 122  0.522  0.114  0.370-  49 1.28  33 2.03
 123  0.479  0.884  0.630-  50 1.28  34 2.04
 124  0.371  0.521  0.115-  51 1.28  35 2.03
 125  0.630  0.479  0.885-  52 1.28  36 2.04
 126  0.996  0.369  0.113-  53 1.28  38 2.03
 127  0.008  0.628  0.886-  54 1.28  37 2.03
 128  0.479  0.629  0.007-  56 1.28  35 2.03
 129  0.521  0.370  0.993-  55 1.28  36 2.04
 130  0.630  0.004  0.478-  58 1.28  33 2.03
 131  0.371  0.993  0.522-  57 1.28  34 2.03
 132  0.002  0.890  0.479-  60 1.29  39 2.02
 133  0.991  0.122  0.523-  59 1.27  40 2.15
 134  0.886  0.478  0.007-  62 1.28  38 2.03
 135  0.116  0.520  0.993-  61 1.28  37 2.04
 136  0.110  0.997  0.372-  63 1.29  39 2.02
 137  0.879  0.008  0.637-  64 1.27  40 2.15
 138  0.116  0.520  0.371-  43 1.28  29 2.04
 139  0.885  0.478  0.630-  44 1.28  30 2.03
 140  0.007  0.629  0.478-  42 1.28  29 2.03
 141  0.995  0.369  0.522-  41 1.28  30 2.03
 142  0.480  0.884  0.007-  46 1.28  32 2.04
 143  0.522  0.114  0.993-  45 1.28  31 2.03
 144  0.371  0.992  0.115-  47 1.28  32 2.03
 145  0.631  0.004  0.888-  48 1.28  31 2.03
 146  0.521  0.370  0.115-  55 1.28  35 2.04
 147  0.479  0.629  0.885-  56 1.28  36 2.03
 148  0.372  0.114  0.522-  57 1.28  33 2.03
 149  0.629  0.882  0.478-  58 1.28  34 2.03
 150  0.991  0.121  0.364-  63 1.27  40 2.15
 151  0.002  0.889  0.629-  64 1.29  39 2.02
 152  0.480  0.006  0.629-  50 1.28  33 2.03
 153  0.521  0.993  0.370-  49 1.28  34 2.04
 154  0.630  0.479  0.007-  52 1.28  35 2.04
 155  0.371  0.521  0.993-  51 1.28  36 2.03
 156  0.007  0.479  0.884-  62 1.28  37 2.04
 157  0.994  0.519  0.116-  61 1.28  38 2.03
 158  0.877  0.008  0.478-  60 1.27  40 2.14
 159  0.109  0.998  0.521-  59 1.29  39 2.02
 160  0.118  0.370  0.990-  53 1.28  37 2.03
 161  0.886  0.627  0.008-  54 1.28  38 2.03
 162  0.825  0.171  0.502-  40 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=    450
   number of dos      NEDOS =    301   number of ions     NIONS =    162
   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 =              28  12  73  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 =     734.0000    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.               =      29.41       198.49
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.877588  1.658400 10.478667  0.770160
  Thomas-Fermi vector in A             =   1.997557
 
 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           83
 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) 
   0.23604201  0.23206067  0.52920838
   0.76769054  0.76332293  0.47059362
   0.00599114  0.52603376  0.23412900
   0.99509260  0.47117861  0.76697438
   0.52876792  0.00475645  0.23312978
   0.47304974  0.99406470  0.76632013
   0.23628998  0.23169366  0.00262416
   0.76807299  0.76290818  0.99848506
   0.52827181  0.23302395  0.23341444
   0.47152181  0.76633961  0.76695752
   0.23343605  0.52844752  0.23317842
   0.76683182  0.47163874  0.76670723
   0.00633611  0.23395545  0.22882815
   0.99490008  0.76538155  0.76903572
   0.52873278  0.23295533  0.00502527
   0.47205525  0.76626440  0.99487399
   0.23329986  0.00532557  0.52906378
   0.76555698  0.99320709  0.46915347
   0.00578849  0.23403360  0.53157383
   0.99451385  0.76589057  0.47068894
   0.23350873  0.52789282  0.00527362
   0.76690281  0.47118294  0.99509057
   0.23357424  0.00497008  0.23228165
   0.76607630  0.99286349  0.77228042
   0.86417803  0.28316485  0.42768753
   0.91714377  0.34361067  0.32023621
   0.94049516  0.32471499  0.41053806
   0.83718053  0.39730420  0.39807020
   0.06930565  0.49980272  0.50012211
   0.93258955  0.49844249  0.50042104
   0.50138805  0.06683542  0.93204254
   0.50000892  0.93013092  0.06978059
   0.50104962  0.06710973  0.49974408
   0.49970336  0.93038780  0.50008386
   0.50008670  0.49978269  0.06862964
   0.50008322  0.49977742  0.93151213
   0.06955899  0.49948264  0.93084491
   0.93284474  0.49812891  0.06862445
   0.05629413  0.94304972  0.50034647
   0.92445167  0.07439884  0.50065706
   0.07232521  0.33490119  0.52561937
   0.93008491  0.66339428  0.47511961
   0.07112672  0.52287540  0.33554416
   0.93002261  0.47560682  0.66495554
   0.52434027  0.06973822  0.07069940
   0.47699901  0.92860776  0.92971017
   0.33633448  0.06926192  0.06951668
   0.66507070  0.92674019  0.93374660
   0.52414822  0.06981321  0.33519920
   0.47668391  0.92871849  0.66468256
   0.33534047  0.52402971  0.07033305
   0.66485901  0.47580006  0.92968747
   0.07266606  0.33460335  0.06718625
   0.93045112  0.66301030  0.93144600
   0.52412563  0.33499596  0.07042836
   0.47588095  0.66448638  0.92980549
   0.33602433  0.06964140  0.52482181
   0.66467877  0.92708032  0.47458985
   0.06721920  0.07516986  0.52572376
   0.92437344  0.93172699  0.47496982
   0.07121874  0.52258265  0.07068708
   0.93010589  0.47540341  0.92956427
   0.06772030  0.07477038  0.33184167
   0.92500038  0.93124113  0.66920076
   0.11577302  0.24204007  0.53177808
   0.88618167  0.75626564  0.46892653
   0.11454847  0.52874932  0.24249754
   0.88613994  0.47001233  0.75791398
   0.53005596  0.11368895  0.11401724
   0.47108340  0.88531447  0.88583404
   0.24345613  0.11318661  0.11240462
   0.75800907  0.88316303  0.89065052
   0.52991379  0.11370355  0.24219926
   0.47088148  0.88534107  0.75773567
   0.24241940  0.52951422  0.11407884
   0.75789962  0.47011625  0.88602792
   0.11614375  0.24177262  0.11047297
   0.88655772  0.75585207  0.88873508
   0.52984757  0.24194095  0.11407430
   0.47037204  0.75739929  0.88607785
   0.24312372  0.11352808  0.53091827
   0.75759595  0.88352421  0.46836370
   0.11419504  0.11488056  0.53175214
   0.88483096  0.88491661  0.46850376
   0.11457036  0.52854788  0.11444325
   0.88615701  0.46986984  0.88610508
   0.11463394  0.11461974  0.23919577
   0.88533206  0.88447092  0.76194717
   0.20137833  0.19891393  0.53121655
   0.80077016  0.79798696  0.46869569
   0.07171710  0.52831335  0.20007193
   0.92907247  0.46977914  0.80063592
   0.53017349  0.07077193  0.19946825
   0.47112707  0.92821635  0.80025789
   0.20168742  0.19857928  0.06848310
   0.80115975  0.79759678  0.93265725
   0.52990846  0.19925187  0.19960442
   0.47029022  0.80002048  0.80059183
   0.19979883  0.52956174  0.19957848
   0.80059111  0.47003465  0.80050948
   0.07240685  0.19987580  0.19563089
   0.92907882  0.79898107  0.80324971
   0.53013103  0.19921365  0.07105863
   0.47055626  0.79997769  0.92888732
   0.19981065  0.07112956  0.53111928
   0.79958173  0.92715055  0.46791434
   0.07196555  0.20007197  0.53246865
   0.92865391  0.79944807  0.46879101
   0.19983863  0.52928328  0.07129855
   0.80062883  0.46981439  0.92904943
   0.20016732  0.07081196  0.19791398
   0.80007750  0.92677557  0.80551919
   0.88989272  0.33726732  0.38896376
   0.11724232  0.37049819  0.52210362
   0.88530745  0.62774126  0.47850631
   0.00700432  0.47919065  0.62972029
   0.99419937  0.51919347  0.37101868
   0.48069811  0.00554178  0.88467661
   0.52072222  0.99277780  0.11611294
   0.37194155  0.11402400  0.99243982
   0.62931988  0.88187608  0.01071323
   0.52153731  0.11448895  0.37047142
   0.47917250  0.88378062  0.62974558
   0.37057156  0.52099766  0.11531862
   0.62961929  0.47883467  0.88470708
   0.99560627  0.36917355  0.11282090
   0.00753743  0.62849058  0.88576077
   0.47891555  0.62929143  0.00698415
   0.52107595  0.37025309  0.99324840
   0.63015010  0.00415343  0.47766661
   0.37064027  0.99252624  0.52177033
   0.00200266  0.88977774  0.47907563
   0.99101323  0.12165429  0.52332460
   0.88550959  0.47780668  0.00697313
   0.11617883  0.51998900  0.99333399
   0.11011599  0.99749102  0.37174167
   0.87856639  0.00755476  0.63740279
   0.11604830  0.52031853  0.37054858
   0.88537238  0.47805699  0.62976503
   0.00717249  0.62885841  0.47822684
   0.99527840  0.36947425  0.52245377
   0.47954222  0.88361684  0.00707558
   0.52177337  0.11436338  0.99334372
   0.37093478  0.99214649  0.11508714
   0.63055126  0.00379320  0.88809379
   0.52106972  0.37024121  0.11541524
   0.47890069  0.62926990  0.88481667
   0.37161843  0.11441417  0.52154209
   0.62897646  0.88217674  0.47823268
   0.99127013  0.12088277  0.36381082
   0.00221702  0.88898414  0.62907122
   0.48037460  0.00565280  0.62912439
   0.52055250  0.99284225  0.37039231
   0.62960803  0.47882498  0.00687652
   0.37055054  0.52098113  0.99315632
   0.00708063  0.47900071  0.88419613
   0.99428588  0.51890438  0.11579197
   0.87748741  0.00766925  0.47801870
   0.10941454  0.99764929  0.52134108
   0.11752823  0.37019620  0.99015089
   0.88566544  0.62737078  0.00848201
   0.82503227  0.17080943  0.50223402
 
 position of ions in cartesian coordinates  (Angst):
  11.64781000  6.68149000  8.16148000
  26.15326000 15.05204000  7.25752000
   7.29209000  9.88123000  3.61075000
  30.48851000 11.88931000 11.82832000
  12.23403000  1.34896000  3.59534000
  25.56001000 20.43888000 11.81823000
   6.67594000  3.80425000  0.04047000
  31.14200000 17.92362000 15.39869000
  14.38308000  5.08441000  3.59973000
  23.38656000 16.71733000 11.82806000
  11.60191000  9.91553000  3.59609000
  26.17892000 11.89538000 11.82420000
   4.49019000  5.07464000  3.52900000
  33.28276000 16.71299000 11.86011000
  12.23422000  3.83798000  0.07750000
  25.54838000 17.95883000 15.34300000
   9.45339000  2.97187000  8.15925000
  28.27036000 18.80453000  7.23531000
   7.33973000  6.72666000  8.19796000
  30.46267000 15.09456000  7.25899000
   9.44570000  8.66379000  0.08133000
  28.33282000 13.13320000 15.34634000
   6.65239000  1.34783000  3.58226000
  31.13967000 20.45173000 11.91015000
  23.03596000  6.96388000  6.59582000
  23.59245000  7.36674000  4.93870000
  24.70788000  7.55003000  6.33134000
  23.32424000  8.66943000  6.13906000
  10.75231000 10.90250000  7.71291000
  27.04808000 10.88188000  7.71752000
  18.90371000  6.17529000 14.37401000
  18.88728000 15.59515000  1.07616000
  14.81726000  3.82264000  7.70708000
  22.94774000 17.94561000  7.71232000
  14.81372000  8.54943000  1.05841000
  22.96271000 13.25427000 14.36583000
  14.82184000 13.24581000 14.35554000
  22.97203000  8.52235000  1.05833000
  14.69464000 18.15416000  7.71637000
  22.89198000  3.94685000  7.72116000
   9.49283000  8.34414000  8.10613000
  28.31961000 13.44213000  7.32732000
   9.45032000 10.38254000  5.17478000
  28.33781000 11.40548000 10.25498000
  11.23008000  1.52624000  1.09033000
  26.55950000 20.25906000 14.33804000
   7.66334000  1.51200000  1.07209000
  30.13230000 20.25052000 14.40029000
  13.72511000  2.96967000  5.16946000
  24.05166000 18.81579000 10.25077000
  11.94705000  8.95534000  1.08468000
  25.83134000 12.85211000 14.33769000
   5.16699000  5.83963000  1.03615000
  32.63247000 15.92400000 14.36481000
  13.72853000  5.86373000  1.08615000
  24.04495000 15.93920000 14.33951000
  11.96099000  4.00079000  8.09383000
  25.79181000 17.75250000  7.31915000
   6.94450000  4.09614000  8.10774000
  30.74442000 17.83058000  7.32501000
   6.94797000  8.93360000  1.09014000
  30.83644000 12.84495000 14.33579000
   5.11916000  3.03245000  5.11768000
  32.58600000 18.88169000 10.32045000
   9.49467000  6.85874000  8.20111000
  28.30894000 14.92751000  7.23181000
   9.44721000  9.97128000  3.73981000
  28.33402000 11.82083000 11.68859000
  12.16220000  2.48136000  1.75838000
  25.62454000 19.31165000 13.66138000
   6.72890000  2.46435000  1.73351000
  31.06919000 19.30272000 13.73566000
  13.37021000  3.18052000  3.73521000
  24.41121000 18.61362000 11.68584000
  10.65688000  9.28358000  1.75933000
  27.12270000 12.52108000 13.66437000
   5.52032000  4.55717000  1.70372000
  32.27683000 17.20978000 13.70612000
  13.37000000  4.57956000  1.75926000
  24.40539000 17.22060000 13.66514000
  10.67831000  4.75191000  8.18785000
  27.07670000 17.00608000  7.22313000
   8.26374000  4.77858000  8.20071000
  29.49440000 17.02962000  7.22529000
   8.23637000  9.26976000  1.76495000
  29.54364000 12.51747000 13.66556000
   5.50665000  3.17913000  3.68889000
  32.27095000 18.62235000 11.75079000
  10.69901000  6.15024000  8.19245000
  27.08751000 15.60871000  7.22825000
   8.23342000  9.73282000  3.08552000
  29.54620000 12.04996000 12.34745000
  12.56612000  2.24527000  3.07621000
  25.22234000 19.54681000 12.34162000
   6.33161000  3.62168000  1.05615000
  31.47286000 18.13211000 14.38349000
  13.77575000  4.34763000  3.07831000
  23.99902000 17.45166000 12.34677000
  10.65977000  9.75055000  3.07791000
  27.12065000 12.05345000 12.34550000
   5.10278000  4.33617000  3.01703000
  32.67995000 17.44915000 12.38776000
  12.56560000  3.64610000  1.09587000
  25.21527000 18.15050000 14.32535000
   9.46170000  4.05947000  8.19095000
  28.27749000 17.71725000  7.21620000
   8.27741000  6.17601000  8.21176000
  29.51769000 15.63313000  7.22972000
   9.44641000  9.04654000  1.09957000
  28.33322000 12.75072000 14.32785000
   6.31863000  2.23745000  3.05224000
  31.47167000 19.55193000 12.42276000
  23.66689000  7.63772000  5.99862000
  10.64420000  8.90725000  8.05191000
  27.16913000 12.87740000  7.37955000
  10.60483000 11.27198000  9.71158000
  27.18566000 10.51574000  5.72187000
  17.48674000  4.91441000 13.64353000
  20.30771000 16.87253000  1.79070000
  17.47475000  7.27650000 15.30546000
  20.31617000 14.48375000  0.16522000
  14.43082000  3.89278000  5.71343000
  23.34433000 17.89022000  9.71197000
  13.00871000  9.15103000  1.77845000
  24.76959000 12.65649000 13.64400000
  23.35703000  6.65394000  1.73993000
  14.44293000 15.11024000 13.66025000
  15.05472000 10.33175000  0.10771000
  22.71905000 11.47219000 15.31793000
  16.45267000  2.67245000  7.36660000
  21.30162000 19.08029000  8.04677000
  12.96520000 17.16678000  7.38833000
  24.80955000  4.84343000  8.07074000
  21.30380000  7.85377000  0.10754000
  16.48621000 13.92197000 15.31925000
  15.01082000 18.34346000  5.73302000
  22.68546000  3.59906000  9.83006000
  10.60524000 10.53158000  5.71462000
  27.18525000 11.25368000  9.71227000
  10.59074000 12.89415000  7.37524000
  27.22227000  8.89241000  8.05731000
  17.46924000 14.49239000  0.10912000
  20.31653000  7.28698000 15.31940000
  17.46286000 16.85661000  1.77488000
  20.33294000  4.90444000 13.69623000
  14.42852000  6.68555000  1.77994000
  23.34453000 15.11784000 13.64569000
  13.02515000  4.71528000  8.04325000
  24.72780000 17.03785000  7.37533000
  23.30066000  3.96105000  5.61071000
  14.37832000 17.97166000  9.70157000
  15.06823000  3.52281000  9.70239000
  22.70654000 18.26006000  5.71221000
  16.47901000  7.86990000  0.10605000
  21.29850000 13.93723000 15.31651000
  13.00776000 12.65642000 13.63612000
  24.77419000  9.11937000  1.78575000
  21.16093000  2.73188000  7.37203000
  16.41189000 19.16175000  8.04015000
  15.06701000 11.45437000 15.27016000
  22.73346000 10.30850000  0.13081000
  21.93952000  5.53249000  7.74548000
 


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


 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   175909. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      20300. kBytes
   fftplans  :      18819. kBytes
   grid      :      59870. kBytes
   one-center:        264. kBytes
   wavefun   :      46656. kBytes
 
     INWAV:  cpu time    3.4558: real time    3.4669
 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          415 (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    0.0091: real time    0.0091


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


    POTLOK:  cpu time    1.0742: real time    1.0751
    SETDIJ:  cpu time    0.0456: real time    0.0456
    TRIAL :  cpu time    9.6426: real time    9.6563
    CORREC:  cpu time    4.5679: real time    4.5793
    CHARGE:  cpu time    1.3856: real time    1.3887
    --------------------------------------------
      LOOP:  cpu time   16.7373: real time   16.7656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1146107E+04  (-0.9181828E-06)
 number of electron     734.0000028 magnetization       1.9997808
 augmentation part       88.5591777 magnetization       0.7729629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       536.73662313
  Ewald energy   TEWEN  =     29481.40477203
  -Hartree energ DENC   =    -67906.86142351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2112.08606976
  PAW double counting   =     67587.33446289   -67025.56755809
  entropy T*S    EENTRO =        -0.00001228
  eigenvalues    EBANDS =     -7925.26747458
  atomic energy  EATOM  =     41994.02740222
  ---------------------------------------------------
  free energy    TOTEN  =     -1146.10713857 eV

  energy without entropy =    -1146.10712629  energy(sigma->0) =    -1146.10713243


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




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


    POTLOK:  cpu time    1.0695: real time    1.0707
    SETDIJ:  cpu time    0.0663: real time    0.0666
    TRIAL :  cpu time    9.7185: real time    9.7596
    CORREC:  cpu time    4.5004: real time    4.5628
    CHARGE:  cpu time    1.3494: real time    1.3717
    --------------------------------------------
      LOOP:  cpu time   16.7052: real time   16.8355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8743082E-06  (-0.7121781E-06)
 number of electron     734.0000028 magnetization       1.9997990
 augmentation part       88.5591873 magnetization       0.7729592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       536.73662313
  Ewald energy   TEWEN  =     29481.40477203
  -Hartree energ DENC   =    -67906.81123575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2112.08587883
  PAW double counting   =     67587.30208281   -67025.53520175
  entropy T*S    EENTRO =        -0.00001132
  eigenvalues    EBANDS =     -7925.31744869
  atomic energy  EATOM  =     41994.02740222
  ---------------------------------------------------
  free energy    TOTEN  =     -1146.10713945 eV

  energy without entropy =    -1146.10712812  energy(sigma->0) =    -1146.10713378


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


  average scaling for gradient   1.0151


 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 -40.2693       2 -40.2688       3 -40.2054       4 -40.2267       5 -40.2258
       6 -40.2214       7 -40.2683       8 -40.2693       9 -40.2194      10 -40.2266
      11 -40.2251      12 -40.2188      13 -40.2026      14 -40.3388      15 -40.2200
      16 -40.2256      17 -40.3377      18 -40.1910      19 -40.2084      20 -40.3367
      21 -40.2244      22 -40.2199      23 -40.3372      24 -40.1932      25 -38.5035
      26 -38.6884      27 -38.7075      28 -38.6622      29 -83.1656      30 -83.1575
      31 -83.1548      32 -83.1630      33 -83.1538      34 -83.1620      35 -83.1399
      36 -83.1400      37 -83.1677      38 -83.1605      39 -84.4554      40 -84.6141
      41 -60.0617      42 -60.0713      43 -60.0374      44 -60.0405      45 -60.0419
      46 -60.0407      47 -60.0706      48 -60.0595      49 -60.0410      50 -60.0403
      51 -60.0376      52 -60.0331      53 -60.0641      54 -60.0731      55 -60.0332
      56 -60.0387      57 -60.0708      58 -60.0589      59 -60.1196      60 -60.1157
      61 -60.0386      62 -60.0414      63 -60.1121      64 -60.1103      65 -57.5584
      66 -57.5770      67 -57.5341      68 -57.5351      69 -57.5352      70 -57.5394
      71 -57.5798      72 -57.5578      73 -57.5350      74 -57.5394      75 -57.5338
      76 -57.5364      77 -57.5568      78 -57.5762      79 -57.5369      80 -57.5357
      81 -57.5817      82 -57.5562      83 -57.5940      84 -57.5890      85 -57.5342
      86 -57.5355      87 -57.5901      88 -57.5887      89 -57.3804      90 -57.3796
      91 -57.3307      92 -57.3302      93 -57.3287      94 -57.3392      95 -57.3798
      96 -57.3806      97 -57.3345      98 -57.3343      99 -57.3322     100 -57.3338
     101 -57.3413     102 -57.4139     103 -57.3356     104 -57.3330     105 -57.4197
     106 -57.3365     107 -57.3432     108 -57.4153     109 -57.3312     110 -57.3349
     111 -57.4163     112 -57.3386     113 -55.0465     114 -79.1174     115 -79.1109
     116 -79.0666     117 -79.0679     118 -79.0741     119 -79.0647     120 -79.1037
     121 -79.1164     122 -79.0771     123 -79.0630     124 -79.0696     125 -79.0616
     126 -79.1018     127 -79.1249     128 -79.0711     129 -79.0621     130 -79.0908
     131 -79.1181     132 -79.3262     133 -78.9508     134 -79.0743     135 -79.0642
     136 -79.3237     137 -78.9388     138 -79.0648     139 -79.0722     140 -79.1200
     141 -79.0990     142 -79.0618     143 -79.0797     144 -79.1192     145 -79.0887
     146 -79.0616     147 -79.0716     148 -79.1040     149 -79.1160     150 -78.9396
     151 -79.3232     152 -79.0720     153 -79.0649     154 -79.0621     155 -79.0692
     156 -79.0662     157 -79.0706     158 -78.9476     159 -79.3283     160 -79.1207
     161 -79.1146     162 -77.8705
 
 
 
 E-fermi :  -2.3898     XC(G=0):  -4.1916     alpha+bet : -3.0880


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5977      1.00000
      2     -25.4701      1.00000
      3     -25.4669      1.00000
      4     -25.4640      1.00000
      5     -25.4635      1.00000
      6     -25.4610      1.00000
      7     -25.4478      1.00000
      8     -25.4337      1.00000
      9     -25.4333      1.00000
     10     -25.3298      1.00000
     11     -25.3270      1.00000
     12     -25.3196      1.00000
     13     -25.3188      1.00000
     14     -25.2877      1.00000
     15     -25.2799      1.00000
     16     -25.2764      1.00000
     17     -25.2725      1.00000
     18     -25.2717      1.00000
     19     -25.2706      1.00000
     20     -25.2676      1.00000
     21     -25.2657      1.00000
     22     -25.2628      1.00000
     23     -25.2599      1.00000
     24     -25.2423      1.00000
     25     -23.4210      1.00000
     26     -23.3633      1.00000
     27     -23.3601      1.00000
     28     -23.3553      1.00000
     29     -23.3542      1.00000
     30     -23.3200      1.00000
     31     -23.2884      1.00000
     32     -23.2763      1.00000
     33     -23.2635      1.00000
     34     -23.2141      1.00000
     35     -23.2105      1.00000
     36     -23.2033      1.00000
     37     -23.2030      1.00000
     38     -23.1965      1.00000
     39     -23.1936      1.00000
     40     -23.1932      1.00000
     41     -23.1909      1.00000
     42     -23.1694      1.00000
     43     -23.1568      1.00000
     44     -23.1546      1.00000
     45     -23.1542      1.00000
     46     -23.1510      1.00000
     47     -23.1493      1.00000
     48     -23.1394      1.00000
     49     -20.3835      1.00000
     50     -19.9843      1.00000
     51     -19.9800      1.00000
     52     -19.9736      1.00000
     53     -19.9727      1.00000
     54     -19.9110      1.00000
     55     -19.9063      1.00000
     56     -19.9007      1.00000
     57     -19.8991      1.00000
     58     -17.5119      1.00000
     59     -17.4916      1.00000
     60     -17.4895      1.00000
     61     -17.4859      1.00000
     62     -17.4714      1.00000
     63     -17.4711      1.00000
     64     -17.4539      1.00000
     65     -17.4522      1.00000
     66     -17.4301      1.00000
     67     -17.4179      1.00000
     68     -17.4143      1.00000
     69     -17.4054      1.00000
     70     -17.3901      1.00000
     71     -17.3897      1.00000
     72     -17.3885      1.00000
     73     -17.3881      1.00000
     74     -14.4100      1.00000
     75     -14.3910      1.00000
     76     -14.3862      1.00000
     77     -14.3758      1.00000
     78     -14.3296      1.00000
     79     -14.3083      1.00000
     80     -14.3059      1.00000
     81     -14.2981      1.00000
     82     -14.2877      1.00000
     83     -14.2854      1.00000
     84     -14.2819      1.00000
     85     -14.2788      1.00000
     86     -14.2265      1.00000
     87     -14.2233      1.00000
     88     -14.2216      1.00000
     89     -14.2211      1.00000
     90     -14.0248      1.00000
     91     -14.0090      1.00000
     92     -13.9486      1.00000
     93     -13.8933      1.00000
     94     -13.8682      1.00000
     95     -13.6902      1.00000
     96     -13.6882      1.00000
     97     -13.6150      1.00000
     98     -13.6133      1.00000
     99     -11.9178      1.00000
    100     -11.8595      1.00000
    101     -11.8580      1.00000
    102     -11.8351      1.00000
    103     -11.8047      1.00000
    104     -11.7603      1.00000
    105     -11.7337      1.00000
    106     -11.7199      1.00000
    107     -11.5239      1.00000
    108     -11.5158      1.00000
    109     -11.4928      1.00000
    110     -11.4821      1.00000
    111     -11.4533      1.00000
    112     -11.4471      1.00000
    113     -11.4434      1.00000
    114     -11.4404      1.00000
    115     -11.3595      1.00000
    116     -11.3411      1.00000
    117     -11.3013      1.00000
    118     -11.2550      1.00000
    119     -11.1491      1.00000
    120     -11.0919      1.00000
    121     -11.0533      1.00000
    122     -11.0482      1.00000
    123     -11.0450      1.00000
    124     -11.0259      1.00000
    125     -10.9689      1.00000
    126     -10.9627      1.00000
    127     -10.8824      1.00000
    128     -10.8733      1.00000
    129     -10.8341      1.00000
    130     -10.8047      1.00000
    131     -10.7854      1.00000
    132     -10.7806      1.00000
    133     -10.7798      1.00000
    134     -10.7626      1.00000
    135     -10.6591      1.00000
    136     -10.6567      1.00000
    137     -10.5998      1.00000
    138     -10.5977      1.00000
    139     -10.0689      1.00000
    140     -10.0657      1.00000
    141     -10.0538      1.00000
    142     -10.0276      1.00000
    143      -9.9969      1.00000
    144      -9.9852      1.00000
    145      -9.9833      1.00000
    146      -9.9796      1.00000
    147      -9.9783      1.00000
    148      -9.8996      1.00000
    149      -9.8779      1.00000
    150      -9.8688      1.00000
    151      -9.8526      1.00000
    152      -9.8259      1.00000
    153      -9.8210      1.00000
    154      -9.8135      1.00000
    155      -9.7946      1.00000
    156      -9.7859      1.00000
    157      -9.7714      1.00000
    158      -9.7402      1.00000
    159      -9.7377      1.00000
    160      -9.7306      1.00000
    161      -9.7271      1.00000
    162      -9.7245      1.00000
    163      -9.7228      1.00000
    164      -9.7216      1.00000
    165      -9.7176      1.00000
    166      -9.6922      1.00000
    167      -9.6872      1.00000
    168      -9.6835      1.00000
    169      -9.6341      1.00000
    170      -9.6332      1.00000
    171      -9.6305      1.00000
    172      -9.5935      1.00000
    173      -9.5916      1.00000
    174      -9.5485      1.00000
    175      -9.5267      1.00000
    176      -9.5132      1.00000
    177      -9.4912      1.00000
    178      -9.3967      1.00000
    179      -9.3720      1.00000
    180      -9.3400      1.00000
    181      -9.2555      1.00000
    182      -9.2542      1.00000
    183      -9.2289      1.00000
    184      -9.2027      1.00000
    185      -9.1994      1.00000
    186      -9.1975      1.00000
    187      -9.1835      1.00000
    188      -9.1516      1.00000
    189      -9.1408      1.00000
    190      -9.0589      1.00000
    191      -9.0318      1.00000
    192      -9.0275      1.00000
    193      -9.0258      1.00000
    194      -9.0168      1.00000
    195      -9.0099      1.00000
    196      -8.9736      1.00000
    197      -8.9709      1.00000
    198      -8.9418      1.00000
    199      -8.9284      1.00000
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    407       1.8067      0.00000
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    447       3.1480      0.00000
    448       3.1805      0.00000
    449       3.2003      0.00000
    450       3.2182      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5400      1.00000
      2     -25.4699      1.00000
      3     -25.4667      1.00000
      4     -25.4635      1.00000
      5     -25.4609      1.00000
      6     -25.4337      1.00000
      7     -25.4045      1.00000
      8     -25.3881      1.00000
      9     -25.3732      1.00000
     10     -25.3296      1.00000
     11     -25.3268      1.00000
     12     -25.3195      1.00000
     13     -25.3188      1.00000
     14     -25.2876      1.00000
     15     -25.2798      1.00000
     16     -25.2764      1.00000
     17     -25.2724      1.00000
     18     -25.2716      1.00000
     19     -25.2705      1.00000
     20     -25.2676      1.00000
     21     -25.2656      1.00000
     22     -25.2628      1.00000
     23     -25.2599      1.00000
     24     -25.2423      1.00000
     25     -23.3633      1.00000
     26     -23.3600      1.00000
     27     -23.3556      1.00000
     28     -23.3541      1.00000
     29     -23.3424      1.00000
     30     -23.3200      1.00000
     31     -23.2143      1.00000
     32     -23.2109      1.00000
     33     -23.2095      1.00000
     34     -23.2049      1.00000
     35     -23.2034      1.00000
     36     -23.1995      1.00000
     37     -23.1963      1.00000
     38     -23.1934      1.00000
     39     -23.1932      1.00000
     40     -23.1908      1.00000
     41     -23.1860      1.00000
     42     -23.1694      1.00000
     43     -23.1568      1.00000
     44     -23.1545      1.00000
     45     -23.1540      1.00000
     46     -23.1509      1.00000
     47     -23.1492      1.00000
     48     -23.1394      1.00000
     49     -19.9818      1.00000
     50     -19.9772      1.00000
     51     -19.9707      1.00000
     52     -19.9701      1.00000
     53     -19.9110      1.00000
     54     -19.9063      1.00000
     55     -19.9007      1.00000
     56     -19.8991      1.00000
     57     -19.1357      1.00000
     58     -17.5030      1.00000
     59     -17.4887      1.00000
     60     -17.4851      1.00000
     61     -17.4826      1.00000
     62     -17.4633      1.00000
     63     -17.4625      1.00000
     64     -17.4527      1.00000
     65     -17.4511      1.00000
     66     -17.4300      1.00000
     67     -17.4177      1.00000
     68     -17.4142      1.00000
     69     -17.4054      1.00000
     70     -17.3901      1.00000
     71     -17.3897      1.00000
     72     -17.3885      1.00000
     73     -17.3881      1.00000
     74     -14.3976      1.00000
     75     -14.3871      1.00000
     76     -14.3819      1.00000
     77     -14.3648      1.00000
     78     -14.3292      1.00000
     79     -14.3056      1.00000
     80     -14.3017      1.00000
     81     -14.2913      1.00000
     82     -14.2837      1.00000
     83     -14.2830      1.00000
     84     -14.2805      1.00000
     85     -14.2764      1.00000
     86     -14.2265      1.00000
     87     -14.2233      1.00000
     88     -14.2216      1.00000
     89     -14.2211      1.00000
     90     -14.0123      1.00000
     91     -13.9825      1.00000
     92     -13.9309      1.00000
     93     -13.8910      1.00000
     94     -13.8682      1.00000
     95     -13.6778      1.00000
     96     -13.6762      1.00000
     97     -13.6149      1.00000
     98     -13.6133      1.00000
     99     -11.9109      1.00000
    100     -11.8578      1.00000
    101     -11.8458      1.00000
    102     -11.8335      1.00000
    103     -11.8045      1.00000
    104     -11.7586      1.00000
    105     -11.7332      1.00000
    106     -11.7197      1.00000
    107     -11.5096      1.00000
    108     -11.5022      1.00000
    109     -11.4841      1.00000
    110     -11.4744      1.00000
    111     -11.4529      1.00000
    112     -11.4467      1.00000
    113     -11.4406      1.00000
    114     -11.4396      1.00000
    115     -11.3318      1.00000
    116     -11.3073      1.00000
    117     -11.3010      1.00000
    118     -11.2457      1.00000
    119     -11.1435      1.00000
    120     -11.0856      1.00000
    121     -11.0476      1.00000
    122     -11.0454      1.00000
    123     -11.0390      1.00000
    124     -11.0258      1.00000
    125     -10.9688      1.00000
    126     -10.9626      1.00000
    127     -10.8808      1.00000
    128     -10.8719      1.00000
    129     -10.8044      1.00000
    130     -10.7957      1.00000
    131     -10.7800      1.00000
    132     -10.7652      1.00000
    133     -10.7561      1.00000
    134     -10.6502      1.00000
    135     -10.6373      1.00000
    136     -10.6344      1.00000
    137     -10.5996      1.00000
    138     -10.5976      1.00000
    139     -10.0487      1.00000
    140     -10.0274      1.00000
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    142     -10.0183      1.00000
    143      -9.9966      1.00000
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    145      -9.9807      1.00000
    146      -9.9775      1.00000
    147      -9.9683      1.00000
    148      -9.8914      1.00000
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    150      -9.8685      1.00000
    151      -9.8218      1.00000
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    156      -9.7830      1.00000
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    159      -9.7373      1.00000
    160      -9.7298      1.00000
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    163      -9.7172      1.00000
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    165      -9.7147      1.00000
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    167      -9.6794      1.00000
    168      -9.6775      1.00000
    169      -9.6341      1.00000
    170      -9.6305      1.00000
    171      -9.6165      1.00000
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    173      -9.5903      1.00000
    174      -9.5435      1.00000
    175      -9.5261      1.00000
    176      -9.5130      1.00000
    177      -9.4852      1.00000
    178      -9.3925      1.00000
    179      -9.3675      1.00000
    180      -9.3399      1.00000
    181      -9.2464      1.00000
    182      -9.2395      1.00000
    183      -9.2221      1.00000
    184      -9.2026      1.00000
    185      -9.1993      1.00000
    186      -9.1974      1.00000
    187      -9.1735      1.00000
    188      -9.1515      1.00000
    189      -9.1399      1.00000
    190      -9.0554      1.00000
    191      -9.0274      1.00000
    192      -9.0184      1.00000
    193      -9.0151      1.00000
    194      -9.0099      1.00000
    195      -9.0048      1.00000
    196      -8.9735      1.00000
    197      -8.9709      1.00000
    198      -8.9414      1.00000
    199      -8.9284      1.00000
    200      -8.7332      1.00000
    201      -8.6838      1.00000
    202      -8.6706      1.00000
    203      -7.8882      1.00000
    204      -7.6475      1.00000
    205      -7.6319      1.00000
    206      -7.5328      1.00000
    207      -7.5019      1.00000
    208      -7.4480      1.00000
    209      -7.4445      1.00000
    210      -7.4318      1.00000
    211      -7.4298      1.00000
    212      -7.4009      1.00000
    213      -7.3907      1.00000
    214      -7.3823      1.00000
    215      -7.3582      1.00000
    216      -7.3568      1.00000
    217      -7.3533      1.00000
    218      -7.3478      1.00000
    219      -7.3461      1.00000
    220      -7.3459      1.00000
    221      -7.3333      1.00000
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    224      -7.3226      1.00000
    225      -7.3181      1.00000
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    238      -6.8883      1.00000
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    242      -6.8021      1.00000
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    256      -6.1242      1.00000
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    259      -6.0763      1.00000
    260      -6.0552      1.00000
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    262      -6.0361      1.00000
    263      -6.0310      1.00000
    264      -6.0253      1.00000
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    268      -5.9931      1.00000
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    300      -5.3740      1.00000
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    333      -4.3381      1.00000
    334      -4.3368      1.00000
    335      -4.3340      1.00000
    336      -4.3304      1.00000
    337      -4.3156      1.00000
    338      -4.3121      1.00000
    339      -4.3064      1.00000
    340      -4.3047      1.00000
    341      -4.3032      1.00000
    342      -4.2968      1.00000
    343      -4.2954      1.00000
    344      -4.2818      1.00000
    345      -4.2138      1.00000
    346      -3.6459      1.00000
    347      -3.6450      1.00000
    348      -3.6444      1.00000
    349      -3.6437      1.00000
    350      -3.6336      1.00000
    351      -3.4676      1.00000
    352      -3.4650      1.00000
    353      -3.4636      1.00000
    354      -3.4593      1.00000
    355      -3.4590      1.00000
    356      -3.4543      1.00000
    357      -3.4523      1.00000
    358      -3.4499      1.00000
    359      -3.4455      1.00000
    360      -3.4361      1.00000
    361      -2.7546      1.00000
    362      -2.4420      1.00000
    363      -2.4369      1.00000
    364      -2.4352      1.00000
    365      -2.4299      1.00000
    366      -2.4160      0.99989
    367      -2.3648      0.00021
    368      -2.1921      0.00000
    369      -1.8086      0.00000
    370      -1.6584      0.00000
    371      -1.6576      0.00000
    372      -1.6502      0.00000
    373      -1.6321      0.00000
    374      -1.6305      0.00000
    375      -1.5898      0.00000
    376      -1.1704      0.00000
    377      -1.1624      0.00000
    378      -1.1048      0.00000
    379      -1.0642      0.00000
    380      -1.0582      0.00000
    381      -0.7852      0.00000
    382      -0.7824      0.00000
    383      -0.7729      0.00000
    384      -0.7711      0.00000
    385      -0.7434      0.00000
    386      -0.7292      0.00000
    387      -0.7189      0.00000
    388      -0.7112      0.00000
    389      -0.6789      0.00000
    390      -0.6326      0.00000
    391      -0.6312      0.00000
    392      -0.6277      0.00000
    393      -0.6003      0.00000
    394      -0.5844      0.00000
    395      -0.5717      0.00000
    396      -0.5625      0.00000
    397       0.1753      0.00000
    398       0.2237      0.00000
    399       0.2462      0.00000
    400       0.2599      0.00000
    401       0.3584      0.00000
    402       0.4822      0.00000
    403       0.5012      0.00000
    404       0.5223      0.00000
    405       1.2431      0.00000
    406       1.7039      0.00000
    407       1.8046      0.00000
    408       1.8457      0.00000
    409       1.8476      0.00000
    410       1.9464      0.00000
    411       1.9509      0.00000
    412       1.9614      0.00000
    413       2.0596      0.00000
    414       2.1052      0.00000
    415       2.1345      0.00000
    416       2.1363      0.00000
    417       2.1547      0.00000
    418       2.1868      0.00000
    419       2.2562      0.00000
    420       2.4012      0.00000
    421       2.4804      0.00000
    422       2.4870      0.00000
    423       2.4888      0.00000
    424       2.4908      0.00000
    425       2.4944      0.00000
    426       2.5064      0.00000
    427       2.5136      0.00000
    428       2.5191      0.00000
    429       2.5226      0.00000
    430       2.5615      0.00000
    431       2.5639      0.00000
    432       2.5682      0.00000
    433       2.5717      0.00000
    434       2.5732      0.00000
    435       2.5761      0.00000
    436       2.7157      0.00000
    437       2.7215      0.00000
    438       2.7657      0.00000
    439       2.7780      0.00000
    440       2.7836      0.00000
    441       2.8546      0.00000
    442       2.8891      0.00000
    443       2.9214      0.00000
    444       2.9251      0.00000
    445       3.0529      0.00000
    446       3.0841      0.00000
    447       3.1495      0.00000
    448       3.1822      0.00000
    449       3.2021      0.00000
    450       3.2183      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  -6.804   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  -6.804   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
  3.340  -0.564  -0.227   0.014  -0.406
 -0.564   0.110   0.038  -0.002   0.069
 -0.227   0.038   0.021  -0.001   0.025
  0.014  -0.002  -0.001   0.009  -0.002
 -0.406   0.069   0.025  -0.002   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        0.635   0.049   0.000   0.684
  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   0.050   0.000   0.684
 19        0.635   0.050   0.000   0.685
 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        0.630   0.045   0.000   0.675
 26        0.641   0.043   0.000   0.684
 27        0.642   0.043   0.000   0.685
 28        0.640   0.043   0.000   0.684
 29        0.476   0.534   8.461   9.471
 30        0.477   0.537   8.462   9.475
 31        0.477   0.536   8.462   9.474
 32        0.475   0.533   8.460   9.468
 33        0.476   0.536   8.462   9.474
 34        0.475   0.533   8.460   9.469
 35        0.473   0.530   8.459   9.462
 36        0.473   0.530   8.459   9.462
 37        0.476   0.534   8.461   9.471
 38        0.477   0.538   8.462   9.477
 39        0.499   0.566   8.400   9.466
 40        0.432   0.623   8.289   9.344
 41        0.863   1.699   0.000   2.561
 42        0.863   1.698   0.000   2.561
 43        0.862   1.695   0.000   2.557
 44        0.862   1.695   0.000   2.557
 45        0.862   1.695   0.000   2.557
 46        0.862   1.695   0.000   2.557
 47        0.863   1.698   0.000   2.560
 48        0.863   1.698   0.000   2.561
 49        0.862   1.695   0.000   2.557
 50        0.862   1.695   0.000   2.557
 51        0.862   1.695   0.000   2.557
 52        0.862   1.695   0.000   2.557
 53        0.863   1.698   0.000   2.561
 54        0.863   1.699   0.000   2.561
 55        0.862   1.695   0.000   2.557
 56        0.862   1.696   0.000   2.558
 57        0.863   1.698   0.000   2.560
 58        0.863   1.698   0.000   2.561
 59        0.865   1.704   0.000   2.569
 60        0.865   1.704   0.000   2.569
 61        0.862   1.695   0.000   2.557
 62        0.862   1.695   0.000   2.557
 63        0.865   1.704   0.000   2.570
 64        0.865   1.705   0.000   2.570
 65        0.868   1.788   0.000   2.655
 66        0.867   1.784   0.000   2.651
 67        0.866   1.781   0.000   2.647
 68        0.866   1.782   0.000   2.648
 69        0.866   1.782   0.000   2.648
 70        0.866   1.781   0.000   2.647
 71        0.867   1.784   0.000   2.650
 72        0.868   1.787   0.000   2.655
 73        0.866   1.782   0.000   2.648
 74        0.866   1.781   0.000   2.647
 75        0.866   1.782   0.000   2.648
 76        0.866   1.781   0.000   2.646
 77        0.868   1.788   0.000   2.655
 78        0.867   1.785   0.000   2.652
 79        0.866   1.780   0.000   2.646
 80        0.866   1.782   0.000   2.648
 81        0.867   1.783   0.000   2.650
 82        0.868   1.787   0.000   2.655
 83        0.867   1.787   0.000   2.654
 84        0.867   1.787   0.000   2.654
 85        0.866   1.781   0.000   2.647
 86        0.866   1.782   0.000   2.648
 87        0.867   1.787   0.000   2.654
 88        0.867   1.787   0.000   2.655
 89        0.876   1.763   0.000   2.639
 90        0.876   1.763   0.000   2.639
 91        0.876   1.761   0.000   2.636
 92        0.876   1.762   0.000   2.638
 93        0.876   1.763   0.000   2.639
 94        0.876   1.760   0.000   2.636
 95        0.876   1.763   0.000   2.639
 96        0.876   1.762   0.000   2.639
 97        0.876   1.761   0.000   2.637
 98        0.876   1.762   0.000   2.638
 99        0.876   1.762   0.000   2.638
100        0.876   1.761   0.000   2.637
101        0.878   1.765   0.000   2.643
102        0.876   1.763   0.000   2.639
103        0.876   1.761   0.000   2.636
104        0.876   1.762   0.000   2.638
105        0.875   1.762   0.000   2.637
106        0.878   1.765   0.000   2.643
107        0.878   1.765   0.000   2.643
108        0.875   1.762   0.000   2.638
109        0.876   1.762   0.000   2.638
110        0.876   1.761   0.000   2.636
111        0.875   1.762   0.000   2.638
112        0.878   1.765   0.000   2.643
113        0.841   1.803   0.000   2.645
114        1.575   3.530   0.000   5.105
115        1.575   3.532   0.000   5.106
116        1.574   3.529   0.000   5.104
117        1.575   3.530   0.000   5.104
118        1.575   3.530   0.000   5.105
119        1.574   3.529   0.000   5.104
120        1.575   3.531   0.000   5.106
121        1.575   3.530   0.000   5.105
122        1.575   3.530   0.000   5.105
123        1.574   3.529   0.000   5.103
124        1.574   3.530   0.000   5.104
125        1.574   3.529   0.000   5.104
126        1.574   3.532   0.000   5.107
127        1.574   3.532   0.000   5.106
128        1.574   3.530   0.000   5.104
129        1.574   3.529   0.000   5.104
130        1.575   3.532   0.000   5.106
131        1.574   3.532   0.000   5.106
132        1.576   3.521   0.000   5.097
133        1.583   3.527   0.000   5.109
134        1.575   3.530   0.000   5.105
135        1.574   3.529   0.000   5.104
136        1.576   3.521   0.000   5.097
137        1.583   3.528   0.000   5.110
138        1.574   3.529   0.000   5.104
139        1.575   3.530   0.000   5.105
140        1.574   3.532   0.000   5.106
141        1.575   3.532   0.000   5.107
142        1.574   3.529   0.000   5.103
143        1.575   3.530   0.000   5.105
144        1.574   3.532   0.000   5.106
145        1.575   3.532   0.000   5.106
146        1.574   3.529   0.000   5.104
147        1.574   3.530   0.000   5.104
148        1.575   3.531   0.000   5.106
149        1.575   3.530   0.000   5.105
150        1.583   3.528   0.000   5.110
151        1.576   3.521   0.000   5.097
152        1.575   3.530   0.000   5.105
153        1.574   3.529   0.000   5.104
154        1.574   3.529   0.000   5.104
155        1.574   3.530   0.000   5.104
156        1.574   3.529   0.000   5.104
157        1.575   3.530   0.000   5.104
158        1.583   3.526   0.000   5.109
159        1.576   3.522   0.000   5.097
160        1.575   3.530   0.000   5.105
161        1.575   3.532   0.000   5.106
162        1.604   3.171   0.000   4.776
------------------------------------------------
tot      164.092 308.111 101.295 573.498
 


 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        0.003   0.002   0.000   0.005
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.001   0.001
 30        0.000   0.000   0.001   0.002
 31        0.000   0.000   0.001   0.001
 32        0.000   0.000   0.001   0.001
 33        0.000   0.000   0.001   0.001
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.001   0.001
 38        0.000   0.000   0.001   0.002
 39       -0.001  -0.000   0.017   0.016
 40       -0.002   0.001   0.725   0.724
 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   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.000  -0.000   0.000  -0.000
 59       -0.000  -0.001   0.000  -0.001
 60       -0.000  -0.001   0.000  -0.001
 61       -0.000   0.000   0.000  -0.000
 62       -0.000  -0.000   0.000  -0.000
 63       -0.001  -0.001   0.000  -0.001
 64       -0.001  -0.001   0.000  -0.001
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.001
 67       -0.000  -0.000   0.000  -0.000
 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   0.001
 72        0.000   0.000   0.000   0.000
 73       -0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 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   0.001
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.001
 82        0.000   0.000   0.000   0.000
 83        0.001   0.003   0.000   0.003
 84        0.001   0.003   0.000   0.003
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000   0.000   0.000  -0.000
 87        0.001   0.003   0.000   0.004
 88        0.001   0.003   0.000   0.004
 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   0.000   0.000   0.000
 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   0.000
102        0.000   0.001   0.000   0.001
103        0.000   0.000   0.000   0.000
104        0.000   0.000   0.000   0.000
105        0.000   0.001   0.000   0.001
106        0.000  -0.000   0.000   0.000
107        0.000  -0.000   0.000   0.000
108        0.000   0.001   0.000   0.001
109        0.000   0.000   0.000   0.000
110        0.000  -0.000   0.000   0.000
111        0.000   0.001   0.000   0.001
112        0.000  -0.000   0.000   0.000
113        0.002   0.014   0.000   0.016
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       -0.000  -0.000   0.000  -0.000
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130       -0.000   0.000   0.000   0.000
131       -0.000  -0.000   0.000  -0.000
132        0.001   0.002   0.000   0.003
133        0.006   0.079   0.000   0.085
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.001   0.003   0.000   0.004
137        0.006   0.083   0.000   0.089
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       -0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
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        0.006   0.084   0.000   0.091
151        0.001   0.003   0.000   0.004
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.000   0.000   0.000   0.000
158        0.006   0.077   0.000   0.083
159        0.001   0.002   0.000   0.003
160       -0.000   0.000   0.000   0.000
161        0.000   0.000   0.000   0.000
162        0.008   0.613   0.000   0.621
------------------------------------------------
tot        0.042   0.977   0.749   1.768
 
    FORLOC:  cpu time    0.3090: real time    0.3098
    FORNL :  cpu time   10.4201: real time   10.4681
    STRESS:  cpu time   13.6344: real time   13.7908
    FORCOR:  cpu time    1.2101: real time    1.2232
    OFIELD:  cpu time    0.0033: real time    0.0033

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -10.18900

 E6    (eV) :    -6.9440
 E8    (eV) :    -3.2450
 % E8        : 31.85
    FORVDW:  cpu time    1.3946: real time    1.3997

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   536.73662   536.73662   536.73662
  Ewald    9484.00575 10343.52128  9653.63771   268.58672  -464.68795  -132.50959
  Hartree 22337.20387 23003.13512 22566.46295   362.06849  -426.48164  -113.67011
  E(xc)   -3273.84706 -3272.23147 -3274.69969    -1.36586    -0.03551    -0.05673
  Local  -41622.65136-43120.32138-42041.00907  -655.04005   885.17989   235.11350
  n-local -1516.84004 -1510.04443 -1521.48093    -5.96846    -1.63388    -2.79668
  augment  1191.66443  1178.23717  1199.59162    11.80179     1.20030     2.19271
  Kinetic 12874.20798 12853.52242 12890.71386    19.08777     5.63487    11.14002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.96826    -6.13333    -6.00211    -0.00041     0.04092    -0.03185
  -------------------------------------------------------------------------------------
  Total       4.51193     6.42200     3.95096    -0.83000    -0.78300    -0.61874
  in kB       1.51713     2.15940     1.32851    -0.27909    -0.26328    -0.20805
  external pressure =        1.67 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
 -----------------------------------------------------------------------------------------------
   -.758E+02 -.428E+02 -.184E+02   0.811E+02 0.458E+02 0.182E+02   -.527E+01 -.295E+01 0.178E+00
   0.745E+02 0.420E+02 0.178E+02   -.797E+02 -.450E+02 -.176E+02   0.519E+01 0.310E+01 -.169E+00
   0.694E+02 -.345E+02 -.302E+02   -.746E+02 0.353E+02 0.331E+02   0.523E+01 -.815E+00 -.292E+01
   -.740E+02 0.312E+02 0.344E+02   0.793E+02 -.321E+02 -.372E+02   -.523E+01 0.887E+00 0.288E+01
   0.954E+01 0.796E+02 -.341E+02   -.114E+02 -.846E+02 0.369E+02   0.185E+01 0.498E+01 -.288E+01
   -.901E+01 -.790E+02 0.334E+02   0.109E+02 0.840E+02 -.363E+02   -.188E+01 -.495E+01 0.291E+01
   -.103E+02 -.510E+01 0.882E+02   0.123E+02 0.611E+01 -.939E+02   -.192E+01 -.101E+01 0.564E+01
   0.107E+02 0.505E+01 -.865E+02   -.125E+02 -.620E+01 0.922E+02   0.184E+01 0.116E+01 -.564E+01
   -.635E+02 -.482E+02 -.338E+02   0.669E+02 0.523E+02 0.367E+02   -.337E+01 -.409E+01 -.290E+01
   0.648E+02 0.478E+02 0.334E+02   -.682E+02 -.518E+02 -.363E+02   0.340E+01 0.408E+01 0.288E+01
   -.751E+02 -.327E+02 -.331E+02   0.804E+02 0.336E+02 0.360E+02   -.523E+01 -.910E+00 -.288E+01
   0.733E+02 0.301E+02 0.330E+02   -.785E+02 -.310E+02 -.359E+02   0.523E+01 0.875E+00 0.290E+01
   0.637E+02 -.402E+02 -.240E+02   -.671E+02 0.443E+02 0.268E+02   0.342E+01 -.412E+01 -.287E+01
   -.648E+02 0.484E+02 0.368E+02   0.682E+02 -.525E+02 -.397E+02   -.333E+01 0.409E+01 0.291E+01
   0.952E+01 -.575E+01 0.859E+02   -.114E+02 0.682E+01 -.916E+02   0.184E+01 -.107E+01 0.565E+01
   -.896E+01 0.553E+01 -.864E+02   0.108E+02 -.660E+01 0.921E+02   -.186E+01 0.107E+01 -.565E+01
   0.756E+00 0.878E+02 -.183E+02   -.783E+00 -.938E+02 0.182E+02   0.272E-01 0.602E+01 0.181E+00
   0.365E+01 -.803E+02 0.194E+02   -.369E+01 0.864E+02 -.193E+02   0.330E-01 -.608E+01 -.113E+00
   0.627E+02 -.405E+02 -.260E+02   -.679E+02 0.436E+02 0.259E+02   0.524E+01 -.307E+01 0.776E-01
   -.763E+02 0.417E+02 0.180E+02   0.815E+02 -.447E+02 -.178E+02   -.522E+01 0.300E+01 -.167E+00
   -.109E+01 0.104E+02 0.876E+02   0.109E+01 -.125E+02 -.933E+02   0.450E-02 0.213E+01 0.565E+01
   0.975E+00 -.113E+02 -.852E+02   -.977E+00 0.135E+02 0.909E+02   0.322E-02 -.213E+01 -.565E+01
   -.982E+01 0.817E+02 -.359E+02   0.117E+02 -.866E+02 0.388E+02   -.186E+01 0.493E+01 -.292E+01
   0.912E+01 -.771E+02 0.283E+02   -.110E+02 0.821E+02 -.312E+02   0.186E+01 -.502E+01 0.287E+01
   0.570E+02 -.292E+02 -.234E+02   -.602E+02 0.258E+02 0.264E+02   0.319E+01 0.337E+01 -.302E+01
   0.335E+02 -.183E+02 0.298E+02   -.339E+02 0.170E+02 -.352E+02   0.394E+00 0.136E+01 0.531E+01
   -.137E+02 -.232E+02 -.157E+02   0.189E+02 0.228E+02 0.174E+02   -.520E+01 0.436E+00 -.168E+01
   0.555E+02 -.748E+02 -.180E+02   -.572E+02 0.800E+02 0.187E+02   0.174E+01 -.518E+01 -.722E+00
   -.726E+03 -.172E+02 -.164E+01   0.724E+03 0.172E+02 0.164E+01   0.178E+01 0.321E-01 0.203E-03
   0.669E+03 -.290E+02 -.152E+02   -.667E+03 0.290E+02 0.152E+02   -.180E+01 0.353E-02 0.582E-02
   0.364E+01 -.401E+03 0.565E+03   -.363E+01 0.400E+03 -.564E+03   -.962E-02 0.102E+01 -.147E+01
   0.104E+02 0.406E+03 -.583E+03   -.104E+02 -.405E+03 0.582E+03   -.316E-01 -.101E+01 0.147E+01
   -.344E+03 -.602E+03 -.243E+01   0.343E+03 0.600E+03 0.242E+01   0.899E+00 0.156E+01 0.177E-01
   0.364E+03 0.610E+03 -.541E+01   -.363E+03 -.609E+03 0.540E+01   -.935E+00 -.152E+01 0.128E-01
   -.348E+03 -.206E+03 -.571E+03   0.348E+03 0.206E+03 0.570E+03   0.904E+00 0.510E+00 0.147E+01
   0.352E+03 0.198E+03 0.572E+03   -.351E+03 -.198E+03 -.571E+03   -.896E+00 -.529E+00 -.147E+01
   -.356E+03 0.197E+03 0.601E+03   0.356E+03 -.196E+03 -.600E+03   0.885E+00 -.493E+00 -.147E+01
   0.355E+03 -.209E+03 -.528E+03   -.355E+03 0.208E+03 0.527E+03   -.905E+00 0.507E+00 0.147E+01
   -.342E+03 0.612E+03 -.628E+01   0.341E+03 -.610E+03 0.627E+01   0.153E+01 -.268E+01 0.101E-01
   0.244E+03 -.355E+03 -.226E+02   -.246E+03 0.358E+03 0.227E+02   0.197E+01 -.319E+01 -.842E-01
   -.242E+02 0.158E+03 -.985E+02   0.243E+02 -.163E+03 0.989E+02   -.556E-01 0.524E+01 -.482E+00
   -.348E+01 -.165E+03 0.906E+02   0.343E+01 0.170E+03 -.911E+02   0.523E-01 -.525E+01 0.459E+00
   -.136E+02 -.384E+02 0.186E+03   0.136E+02 0.370E+02 -.192E+03   0.508E-02 0.133E+01 0.511E+01
   -.521E+01 0.256E+02 -.187E+03   0.520E+01 -.243E+02 0.192E+03   0.635E-02 -.135E+01 -.511E+01
   -.167E+03 -.662E+02 -.484E+02   0.170E+03 0.695E+02 0.508E+02   -.341E+01 -.331E+01 -.233E+01
   0.170E+03 0.672E+02 0.451E+02   -.173E+03 -.705E+02 -.475E+02   0.340E+01 0.329E+01 0.234E+01
   0.167E+03 -.612E+02 -.446E+02   -.171E+03 0.645E+02 0.468E+02   0.339E+01 -.331E+01 -.228E+01
   -.166E+03 0.695E+02 0.345E+02   0.170E+03 -.728E+02 -.367E+02   -.342E+01 0.330E+01 0.226E+01
   -.248E+02 0.160E+02 0.184E+03   0.236E+02 -.154E+02 -.189E+03   0.115E+01 -.675E+00 0.511E+01
   0.288E+02 -.142E+02 -.185E+03   -.277E+02 0.135E+02 0.191E+03   -.116E+01 0.664E+00 -.510E+01
   0.138E+03 -.115E+03 -.439E+02   -.142E+03 0.116E+03 0.462E+02   0.456E+01 -.129E+01 -.234E+01
   -.139E+03 0.110E+03 0.462E+02   0.144E+03 -.112E+03 -.485E+02   -.455E+01 0.128E+01 0.233E+01
   0.228E+02 0.185E+03 -.221E+02   -.216E+02 -.189E+03 0.244E+02   -.116E+01 0.462E+01 -.227E+01
   -.281E+02 -.179E+03 0.505E+02   0.269E+02 0.184E+03 -.528E+02   0.117E+01 -.461E+01 0.229E+01
   -.269E+02 0.177E+03 -.461E+02   0.258E+02 -.181E+03 0.484E+02   0.116E+01 0.458E+01 -.233E+01
   0.286E+02 -.179E+03 0.458E+02   -.274E+02 0.184E+03 -.481E+02   -.117E+01 -.459E+01 0.234E+01
   0.137E+03 -.784E+02 -.926E+02   -.142E+03 0.810E+02 0.930E+02   0.451E+01 -.266E+01 -.444E+00
   -.132E+03 0.894E+02 0.914E+02   0.136E+03 -.921E+02 -.919E+02   -.451E+01 0.267E+01 0.483E+00
   -.166E+03 -.475E+02 -.100E+03   0.170E+03 0.502E+02 0.101E+03   -.475E+01 -.271E+01 -.525E+00
   0.134E+03 0.112E+03 0.907E+02   -.138E+03 -.115E+03 -.913E+02   0.471E+01 0.278E+01 0.549E+00
   -.148E+03 -.116E+03 -.334E+02   0.152E+03 0.117E+03 0.357E+02   -.456E+01 -.130E+01 -.234E+01
   0.143E+03 0.111E+03 0.540E+02   -.147E+03 -.112E+03 -.563E+02   0.457E+01 0.128E+01 0.233E+01
   0.126E+02 0.558E+02 0.191E+03   -.114E+02 -.552E+02 -.197E+03   -.118E+01 -.635E+00 0.533E+01
   -.405E+02 0.135E+02 -.192E+03   0.394E+02 -.142E+02 0.198E+03   0.110E+01 0.712E+00 -.533E+01
   -.239E+02 0.141E+02 -.101E+03   0.239E+02 -.148E+02 0.101E+03   -.250E-01 0.722E+00 -.210E+00
   -.285E+01 -.112E+02 0.927E+02   0.283E+01 0.119E+02 -.929E+02   0.336E-01 -.737E+00 0.211E+00
   -.113E+02 -.891E+02 0.467E+02   0.113E+02 0.890E+02 -.475E+02   0.189E-01 0.745E-01 0.786E+00
   -.164E+01 0.799E+02 -.422E+02   0.163E+01 -.798E+02 0.430E+02   0.155E-01 -.703E-01 -.786E+00
   -.816E+02 0.356E+02 0.257E+02   0.822E+02 -.352E+02 -.254E+02   -.606E+00 -.432E+00 -.279E+00
   0.831E+02 -.359E+02 -.264E+02   -.837E+02 0.355E+02 0.261E+02   0.595E+00 0.403E+00 0.310E+00
   0.794E+02 0.441E+02 0.287E+02   -.799E+02 -.437E+02 -.285E+02   0.582E+00 -.406E+00 -.254E+00
   -.828E+02 -.305E+02 -.363E+02   0.833E+02 0.301E+02 0.360E+02   -.588E+00 0.389E+00 0.251E+00
   -.718E+02 0.413E+02 0.411E+02   0.718E+02 -.413E+02 -.419E+02   0.484E-01 -.495E-01 0.790E+00
   0.738E+02 -.413E+02 -.424E+02   -.737E+02 0.413E+02 0.432E+02   -.722E-01 0.220E-01 -.779E+00
   0.375E+01 -.918E+02 0.302E+02   -.439E+01 0.921E+02 -.299E+02   0.658E+00 -.306E+00 -.296E+00
   -.795E+01 0.861E+02 -.257E+02   0.859E+01 -.864E+02 0.254E+02   -.649E+00 0.305E+00 0.290E+00
   0.663E+02 0.658E+02 0.460E+02   -.662E+02 -.665E+02 -.457E+02   -.512E-01 0.710E+00 -.260E+00
   -.736E+02 -.523E+02 -.233E+02   0.735E+02 0.530E+02 0.231E+02   0.603E-01 -.728E+00 0.252E+00
   -.721E+02 0.513E+02 0.260E+02   0.721E+02 -.520E+02 -.257E+02   0.583E-01 0.714E+00 -.287E+00
   0.741E+02 -.529E+02 -.267E+02   -.741E+02 0.536E+02 0.264E+02   -.615E-01 -.723E+00 0.294E+00
   0.323E+01 0.516E+00 -.949E+02   -.384E+01 -.140E+00 0.952E+02   0.614E+00 -.386E+00 -.204E+00
   -.330E+01 0.155E+02 0.940E+02   0.390E+01 -.159E+02 -.942E+02   -.615E+00 0.381E+00 0.214E+00
   -.307E+02 0.167E+02 -.101E+03   0.316E+02 -.163E+02 0.102E+03   -.845E+00 -.404E+00 -.217E+00
   0.458E+01 0.238E+02 0.939E+02   -.534E+01 -.243E+02 -.941E+02   0.775E+00 0.529E+00 0.228E+00
   -.177E+02 -.927E+02 0.354E+02   0.183E+02 0.930E+02 -.351E+02   -.652E+00 -.317E+00 -.315E+00
   0.107E+02 0.870E+02 -.227E+02   -.113E+02 -.873E+02 0.224E+02   0.674E+00 0.305E+00 0.283E+00
   0.625E+02 0.698E+02 0.508E+02   -.623E+02 -.698E+02 -.517E+02   -.133E+00 -.442E-02 0.958E+00
   -.813E+02 -.255E+02 -.464E+02   0.812E+02 0.254E+02 0.473E+02   0.533E-01 0.110E+00 -.960E+00
   -.133E+03 -.675E+02 -.889E+02   0.136E+03 0.689E+02 0.888E+02   -.247E+01 -.139E+01 0.125E+00
   0.123E+03 0.721E+02 0.857E+02   -.126E+03 -.735E+02 -.856E+02   0.243E+01 0.143E+01 -.127E+00
   0.108E+03 -.111E+03 -.265E+02   -.110E+03 0.111E+03 0.278E+02   0.246E+01 -.344E+00 -.139E+01
   -.121E+03 0.103E+03 0.382E+02   0.124E+03 -.103E+03 -.395E+02   -.241E+01 0.367E+00 0.135E+01
   -.302E+02 0.157E+03 -.371E+02   0.293E+02 -.159E+03 0.384E+02   0.889E+00 0.227E+01 -.135E+01
   0.317E+02 -.156E+03 0.354E+02   -.308E+02 0.158E+03 -.367E+02   -.911E+00 -.228E+01 0.136E+01
   0.259E+02 0.241E+02 0.170E+03   -.250E+02 -.236E+02 -.173E+03   -.928E+00 -.499E+00 0.262E+01
   -.289E+02 -.160E+02 -.163E+03   0.280E+02 0.155E+02 0.166E+03   0.907E+00 0.549E+00 -.262E+01
   -.150E+03 -.529E+02 -.365E+02   0.151E+03 0.549E+02 0.379E+02   -.154E+01 -.192E+01 -.135E+01
   0.153E+03 0.520E+02 0.354E+02   -.154E+03 -.539E+02 -.367E+02   0.154E+01 0.190E+01 0.135E+01
   -.128E+03 -.109E+03 -.327E+02   0.131E+03 0.109E+03 0.340E+02   -.241E+01 -.383E+00 -.134E+01
   0.120E+03 0.100E+03 0.351E+02   -.122E+03 -.101E+03 -.365E+02   0.243E+01 0.374E+00 0.135E+01
   0.144E+03 -.281E+02 -.130E+02   -.146E+03 0.302E+02 0.144E+02   0.168E+01 -.209E+01 -.141E+01
   -.156E+03 0.584E+02 0.418E+02   0.157E+03 -.603E+02 -.431E+02   -.145E+01 0.188E+01 0.129E+01
   -.302E+02 0.166E+02 0.160E+03   0.293E+02 -.161E+02 -.162E+03   0.878E+00 -.519E+00 0.261E+01
   0.320E+02 -.172E+02 -.161E+03   -.311E+02 0.167E+02 0.163E+03   -.887E+00 0.505E+00 -.260E+01
   -.637E+01 0.153E+03 -.887E+02   0.641E+01 -.156E+03 0.886E+02   -.348E-01 0.269E+01 0.129E+00
   0.589E+01 -.123E+03 0.891E+02   -.595E+01 0.126E+03 -.890E+02   0.584E-01 -.302E+01 -.966E-01
   0.900E+02 -.586E+02 -.102E+03   -.926E+02 0.601E+02 0.102E+03   0.258E+01 -.156E+01 0.759E-01
   -.128E+03 0.738E+02 0.858E+02   0.131E+03 -.752E+02 -.857E+02   -.232E+01 0.138E+01 -.124E+00
   -.599E+01 -.375E+02 0.166E+03   0.599E+01 0.365E+02 -.169E+03   0.668E-02 0.102E+01 0.259E+01
   0.223E+01 0.329E+02 -.158E+03   -.224E+01 -.319E+02 0.160E+03   0.901E-02 -.102E+01 -.261E+01
   0.255E+02 0.171E+03 -.374E+02   -.246E+02 -.173E+03 0.387E+02   -.897E+00 0.219E+01 -.128E+01
   -.343E+02 -.146E+03 0.234E+02   0.333E+02 0.149E+03 -.248E+02   0.972E+00 -.249E+01 0.141E+01
   0.132E+03 -.143E+03 -.278E+02   -.133E+03 0.143E+03 0.282E+02   0.474E+00 0.388E+00 -.387E+00
   -.441E+03 0.149E+03 -.120E+03   0.485E+03 -.145E+03 0.120E+03   -.443E+02 -.373E+01 -.546E+00
   0.411E+03 -.164E+03 0.113E+03   -.455E+03 0.160E+03 -.114E+03   0.442E+02 0.384E+01 0.593E+00
   -.424E+03 0.470E+02 -.187E+03   0.469E+03 -.485E+02 0.183E+03   -.441E+02 0.148E+01 0.339E+01
   0.389E+03 -.754E+02 0.188E+03   -.433E+03 0.769E+02 -.184E+03   0.442E+02 -.147E+01 -.344E+01
   0.185E+03 -.188E+03 0.372E+03   -.183E+03 0.216E+03 -.406E+03   -.201E+01 -.282E+02 0.342E+02
   -.179E+03 0.189E+03 -.378E+03   0.177E+03 -.217E+03 0.413E+03   0.191E+01 0.280E+02 -.342E+02
   0.184E+03 -.285E+03 0.308E+03   -.182E+03 0.308E+03 -.346E+03   -.175E+01 -.226E+02 0.382E+02
   -.178E+03 0.293E+03 -.317E+03   0.176E+03 -.316E+03 0.355E+03   0.180E+01 0.228E+02 -.381E+02
   -.254E+03 -.330E+03 0.186E+03   0.278E+03 0.368E+03 -.183E+03   -.239E+02 -.372E+02 -.328E+01
   0.262E+03 0.332E+03 -.188E+03   -.286E+03 -.369E+03 0.185E+03   0.239E+02 0.371E+02 0.326E+01
   -.766E+02 -.258E+03 -.372E+03   0.102E+03 0.271E+03 0.406E+03   -.253E+02 -.127E+02 -.341E+02
   0.753E+02 0.251E+03 0.371E+03   -.101E+03 -.263E+03 -.405E+03   0.254E+02 0.127E+02 0.341E+02
   0.255E+03 0.752E+02 -.327E+03   -.279E+03 -.602E+02 0.361E+03   0.236E+02 -.149E+02 -.344E+02
   -.260E+03 -.688E+02 0.385E+03   0.284E+03 0.538E+02 -.419E+03   -.236E+02 0.150E+02 0.343E+02
   -.156E+03 -.306E+03 -.305E+03   0.176E+03 0.316E+03 0.343E+03   -.205E+02 -.995E+01 -.380E+02
   0.158E+03 0.301E+03 0.304E+03   -.178E+03 -.310E+03 -.342E+03   0.205E+02 0.991E+01 0.381E+02
   -.329E+03 -.269E+03 0.117E+03   0.348E+03 0.308E+03 -.118E+03   -.194E+02 -.399E+02 0.817E+00
   0.345E+03 0.285E+03 -.119E+03   -.364E+03 -.325E+03 0.120E+03   0.193E+02 0.398E+02 -.779E+00
   -.813E+02 0.459E+03 0.111E+03   0.107E+03 -.494E+03 -.112E+03   -.254E+02 0.350E+02 0.336E+00
   0.303E+02 -.376E+03 -.147E+03   -.595E+02 0.414E+03 0.147E+03   0.292E+02 -.372E+02 -.596E+00
   0.349E+03 0.140E+02 -.289E+03   -.367E+03 -.150E+01 0.328E+03   0.188E+02 -.125E+02 -.382E+02
   -.349E+03 -.183E+02 0.319E+03   0.368E+03 0.578E+01 -.357E+03   -.188E+02 0.125E+02 0.381E+02
   -.174E+03 0.417E+03 0.182E+03   0.195E+03 -.455E+03 -.178E+03   -.205E+02 0.378E+02 -.427E+01
   0.138E+03 -.344E+03 -.212E+03   -.159E+03 0.386E+03 0.206E+03   0.206E+02 -.421E+02 0.601E+01
   -.430E+03 -.656E+02 0.187E+03   0.475E+03 0.677E+02 -.184E+03   -.441E+02 -.209E+01 -.324E+01
   0.406E+03 0.469E+02 -.195E+03   -.450E+03 -.491E+02 0.192E+03   0.442E+02 0.220E+01 0.329E+01
   -.424E+03 -.164E+03 0.117E+03   0.468E+03 0.161E+03 -.118E+03   -.441E+02 0.315E+01 0.778E+00
   0.372E+03 0.142E+03 -.135E+03   -.416E+03 -.139E+03 0.136E+03   0.442E+02 -.307E+01 -.767E+00
   0.189E+03 0.289E+03 -.307E+03   -.187E+03 -.312E+03 0.345E+03   -.145E+01 0.225E+02 -.381E+02
   -.183E+03 -.290E+03 0.301E+03   0.182E+03 0.312E+03 -.339E+03   0.145E+01 -.226E+02 0.382E+02
   0.188E+03 0.195E+03 -.377E+03   -.187E+03 -.223E+03 0.411E+03   -.122E+01 0.280E+02 -.343E+02
   -.182E+03 -.184E+03 0.356E+03   0.181E+03 0.212E+03 -.390E+03   0.115E+01 -.280E+02 0.344E+02
   -.256E+03 0.614E+02 -.372E+03   0.280E+03 -.458E+02 0.406E+03   -.237E+02 -.156E+02 -.341E+02
   0.260E+03 -.661E+02 0.373E+03   -.284E+03 0.505E+02 -.407E+03   0.237E+02 0.155E+02 0.341E+02
   -.779E+02 -.436E+03 -.118E+03   0.103E+03 0.473E+03 0.119E+03   -.255E+02 -.364E+02 -.622E+00
   0.847E+02 0.445E+03 0.113E+03   -.110E+03 -.482E+03 -.113E+03   0.254E+02 0.365E+02 0.456E+00
   0.247E+03 -.252E+03 0.204E+03   -.274E+03 0.290E+03 -.198E+03   0.263E+02 -.388E+02 -.614E+01
   -.261E+03 0.358E+03 -.185E+03   0.284E+03 -.395E+03 0.180E+03   -.225E+02 0.367E+02 0.443E+01
   -.156E+03 -.385E+03 -.187E+03   0.177E+03 0.424E+03 0.183E+03   -.208E+02 -.390E+02 0.350E+01
   0.165E+03 0.388E+03 0.183E+03   -.186E+03 -.426E+03 -.180E+03   0.207E+02 0.389E+02 -.339E+01
   -.338E+03 0.123E+02 -.304E+03   0.357E+03 0.493E+00 0.342E+03   -.188E+02 -.128E+02 -.381E+02
   0.340E+03 -.181E+02 0.308E+03   -.359E+03 0.535E+01 -.346E+03   0.188E+02 0.127E+02 0.380E+02
   -.731E+02 0.250E+03 0.386E+03   0.983E+02 -.262E+03 -.420E+03   -.252E+02 0.123E+02 0.342E+02
   0.640E+02 -.263E+03 -.345E+03   -.894E+02 0.275E+03 0.380E+03   0.254E+02 -.124E+02 -.343E+02
   0.343E+03 -.228E+03 0.113E+03   -.360E+03 0.272E+03 -.113E+03   0.178E+02 -.438E+02 0.223E+00
   -.356E+03 0.311E+03 -.118E+03   0.374E+03 -.350E+03 0.118E+03   -.177E+02 0.394E+02 -.114E+00
   -.165E+03 0.308E+03 0.330E+03   0.186E+03 -.318E+03 -.368E+03   -.206E+02 0.996E+01 0.382E+02
   0.161E+03 -.309E+03 -.296E+03   -.181E+03 0.319E+03 0.334E+03   0.205E+02 -.988E+01 -.381E+02
   0.349E+03 -.495E+03 -.376E+02   -.361E+03 0.513E+03 0.384E+02   0.115E+02 -.180E+02 -.744E+00
 -----------------------------------------------------------------------------------------------
   -.234E+02 0.369E+02 0.130E+01   0.284E-12 -.796E-12 -.249E-12   0.234E+02 -.369E+02 -.130E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     11.64781      6.68149      8.16148         0.000536      0.001847      0.003269
     26.15326     15.05204      7.25752        -0.001128      0.004070     -0.001770
      7.29209      9.88123      3.61075        -0.001834     -0.001961     -0.001616
     30.48851     11.88931     11.82832         0.000615     -0.001222     -0.003852
     12.23403      1.34896      3.59534        -0.000505     -0.001480      0.004689
     25.56001     20.43888     11.81823         0.002197      0.001065      0.001898
      6.67594      3.80425      0.04047        -0.002134     -0.000710     -0.001008
     31.14200     17.92362     15.39869        -0.000570      0.005512     -0.000195
     14.38308      5.08441      3.59973         0.002320      0.000994      0.000376
     23.38656     16.71733     11.82806         0.000416     -0.001778     -0.001486
     11.60191      9.91553      3.59609         0.002170     -0.001876      0.002404
     26.17892     11.89538     11.82420        -0.001625     -0.001497      0.000002
      4.49019      5.07464      3.52900        -0.002488     -0.000664      0.003973
     33.28276     16.71299     11.86011         0.001111      0.002502     -0.004497
     12.23422      3.83798      0.07750        -0.002376     -0.000912      0.000439
     25.54838     17.95883     15.34300        -0.001375     -0.002190      0.003290
      9.45339      2.97187      8.15925        -0.000358      0.000125      0.002446
     28.27036     18.80453      7.23531        -0.004662      0.006411      0.000779
      7.33973      6.72666      8.19796        -0.003306      0.004962      0.002333
     30.46267     15.09456      7.25899         0.002021      0.005028      0.001303
      9.44570      8.66379      0.08133         0.002203     -0.000945     -0.003260
     28.33282     13.13320     15.34634         0.001710      0.001945      0.000962
      6.65239      1.34783      3.58226         0.000993     -0.003911     -0.001570
     31.13967     20.45173     11.91015        -0.001851      0.003944     -0.002281
     23.03596      6.96388      6.59582         0.008556      0.023090     -0.014016
     23.59245      7.36674      4.93870         0.006793      0.008055     -0.016056
     24.70788      7.55003      6.33134         0.011773      0.007648     -0.009764
     23.32424      8.66943      6.13906         0.011616      0.013658     -0.012102
     10.75231     10.90250      7.71291        -0.000165     -0.000219      0.000900
     27.04808     10.88188      7.71752         0.001184     -0.000338     -0.000440
     18.90371      6.17529     14.37401        -0.002412     -0.001578      0.001562
     18.88728     15.59515      1.07616         0.000601      0.001300     -0.001143
     14.81726      3.82264      7.70708        -0.002263     -0.000438      0.001944
     22.94774     17.94561      7.71232        -0.002673     -0.000087      0.002423
     14.81372      8.54943      1.05841         0.001976     -0.002296      0.001594
     22.96271     13.25427     14.36583         0.000554     -0.002681     -0.000613
     14.82184     13.24581     14.35554        -0.002436     -0.001011      0.001289
     22.97203      8.52235      1.05833        -0.001736     -0.001213      0.001689
     14.69464     18.15416      7.71637        -0.007647      0.005063     -0.000115
     22.89198      3.94685      7.72116        -0.006693      0.009875      0.002417
      9.49283      8.34414      8.10613        -0.001802     -0.000763      0.001297
     28.31961     13.44213      7.32732         0.004489      0.005192     -0.004377
      9.45032     10.38254      5.17478         0.000504     -0.004338      0.000159
     28.33781     11.40548     10.25498         0.000467      0.003137     -0.000222
     11.23008      1.52624      1.09033        -0.000425     -0.000110      0.002978
     26.55950     20.25906     14.33804         0.001266     -0.004578      0.000284
      7.66334      1.51200      1.07209        -0.004173     -0.000091      0.000851
     30.13230     20.25052     14.40029        -0.002514      0.004843     -0.001543
     13.72511      2.96967      5.16946        -0.004081     -0.000458     -0.000152
     24.05166     18.81579     10.25077         0.001629     -0.002743      0.001761
     11.94705      8.95534      1.08468        -0.000373     -0.001583      0.000738
     25.83134     12.85211     14.33769         0.002278     -0.002476     -0.001505
      5.16699      5.83963      1.03615        -0.001552     -0.000622      0.004202
     32.63247     15.92400     14.36481         0.003095      0.002195      0.001265
     13.72853      5.86373      1.08615        -0.000424     -0.004867      0.001576
     24.04495     15.93920     14.33951         0.001535     -0.001022     -0.000349
     11.96099      4.00079      8.09383        -0.005912     -0.001597      0.002267
     25.79181     17.75250      7.31915        -0.000146      0.002336     -0.001120
      6.94450      4.09614      8.10774        -0.000188     -0.001567      0.000382
     30.74442     17.83058      7.32501         0.000749      0.000699      0.001980
      6.94797      8.93360      1.09014         0.001773     -0.005786      0.002216
     30.83644     12.84495     14.33579        -0.000164     -0.000385     -0.001406
      5.11916      3.03245      5.11768         0.000506     -0.000986      0.001452
     32.58600     18.88169     10.32045        -0.002725      0.001010      0.001502
      9.49467      6.85874      8.20111        -0.002974     -0.000075      0.001236
     28.30894     14.92751      7.23181         0.003795      0.001853     -0.002111
      9.44721      9.97128      3.73981         0.001058     -0.002251      0.000166
     28.33402     11.82083     11.68859         0.000642      0.000871     -0.002276
     12.16220      2.48136      1.75838        -0.001813     -0.000586      0.001245
     25.62454     19.31165     13.66138         0.002272     -0.002627      0.002877
      6.72890      2.46435      1.73351        -0.002834     -0.000367     -0.001736
     31.06919     19.30272     13.73566         0.002084      0.000950     -0.000826
     13.37021      3.18052      3.73521        -0.000844      0.000580      0.002672
     24.41121     18.61362     11.68584        -0.000091     -0.003095     -0.000641
     10.65688      9.28358      1.75933         0.001960     -0.000699     -0.002421
     27.12270     12.52108     13.66437         0.000043      0.000179      0.001431
      5.52032      4.55717      1.70372        -0.001327     -0.002712      0.001645
     32.27683     17.20978     13.70612         0.001785      0.003134      0.000472
     13.37000      4.57956      1.75926         0.000058     -0.002236      0.000844
     24.40539     17.22060     13.66514         0.000521     -0.000683      0.000416
     10.67831      4.75191      8.18785        -0.001670     -0.003987      0.002479
     27.07670     17.00608      7.22313        -0.001889      0.005471     -0.001831
      8.26374      4.77858      8.20071         0.000642     -0.002458     -0.001961
     29.49440     17.02962      7.22529         0.000749      0.001012      0.002180
      8.23637      9.26976      1.76495         0.000130     -0.002977     -0.000136
     29.54364     12.51747     13.66556         0.001659      0.000722     -0.000604
      5.50665      3.17913      3.68889         0.002540     -0.005172      0.001724
     32.27095     18.62235     11.75079        -0.003041      0.001270     -0.000693
     10.69901      6.15024      8.19245        -0.007476     -0.002958      0.003091
     27.08751     15.60871      7.22825         0.005377      0.005159     -0.004149
      8.23342      9.73282      3.08552         0.003971     -0.004670     -0.003810
     29.54620     12.04996     12.34745        -0.003086      0.001817      0.000501
     12.56612      2.24527      3.07621        -0.000389      0.003765     -0.000253
     25.22234     19.54681     12.34162         0.001028     -0.004916      0.003045
      6.33161      3.62168      1.05615        -0.002777     -0.002708      0.003374
     31.47286     18.13211     14.38349         0.001038      0.006273     -0.002536
     13.77575      4.34763      3.07831        -0.004060     -0.004527     -0.000891
     23.99902     17.45166     12.34677         0.003695      0.001270      0.003100
     10.65977      9.75055      3.07791        -0.004910     -0.002646     -0.000771
     27.12065     12.05345     12.34550         0.003320      0.000824      0.001628
      5.10278      4.33617      3.01703         0.004808     -0.005370     -0.005543
     32.67995     17.44915     12.38776        -0.003361      0.005827      0.002819
     12.56560      3.64610      1.09587        -0.001168     -0.001494      0.005082
     25.21527     18.15050     14.32535        -0.001213     -0.003419     -0.002955
      9.46170      4.05947      8.19095        -0.001287      0.000340      0.001315
     28.27749     17.71725      7.21620        -0.001131      0.001152     -0.000090
      8.27741      6.17601      8.21176         0.005078     -0.002208      0.000981
     29.51769     15.63313      7.22972        -0.003727      0.003851     -0.001096
      9.44641      9.04654      1.09957         0.003454     -0.000325      0.003513
     28.33322     12.75072     14.32785         0.001767     -0.001092     -0.006215
      6.31863      2.23745      3.05224        -0.000381      0.000289     -0.001217
     31.47167     19.55193     12.42276         0.000582     -0.001137      0.000870
     23.66689      7.63772      5.99862         0.009089      0.009024     -0.012722
     10.64420      8.90725      8.05191        -0.003133     -0.002436      0.000906
     27.16913     12.87740      7.37955         0.003392      0.000049     -0.003198
     10.60483     11.27198      9.71158        -0.001467      0.001944      0.000274
     27.18566     10.51574      5.72187        -0.000715     -0.004889     -0.000289
     17.48674      4.91441     13.64353         0.001259     -0.004217     -0.000901
     20.30771     16.87253      1.79070        -0.000775     -0.001614      0.002959
     17.47475      7.27650     15.30546        -0.002142     -0.001094     -0.002361
     20.31617     14.48375      0.16522         0.001117      0.000443     -0.005447
     14.43082      3.89278      5.71343        -0.004025      0.000841      0.002506
     23.34433     17.89022      9.71197         0.000557     -0.002159      0.001439
     13.00871      9.15103      1.77845         0.001762     -0.002499      0.000396
     24.76959     12.65649     13.64400         0.002512     -0.003544      0.001005
     23.35703      6.65394      1.73993         0.000144     -0.002868      0.005598
     14.44293     15.11024     13.66025         0.001399      0.001578      0.002987
     15.05472     10.33175      0.10771         0.000466     -0.004481      0.000500
     22.71905     11.47219     15.31793         0.001958     -0.003356     -0.000969
     16.45267      2.67245      7.36660        -0.001701     -0.002280     -0.001149
     21.30162     19.08029      8.04677        -0.005403     -0.004128     -0.000102
     12.96520     17.16678      7.38833         0.001771      0.001427      0.001401
     24.80955      4.84343      8.07074        -0.001635     -0.001580     -0.003738
     21.30380      7.85377      0.10754        -0.000650      0.001959      0.000251
     16.48621     13.92197     15.31925         0.001303     -0.006238      0.001734
     15.01082     18.34346      5.73302        -0.001660      0.000758      0.002377
     22.68546      3.59906      9.83006        -0.004841      0.003777      0.000999
     10.60524     10.53158      5.71462        -0.000170     -0.004736      0.000065
     27.18525     11.25368      9.71227        -0.001646      0.004060     -0.001453
     10.59074     12.89415      7.37524         0.003700      0.000212     -0.000921
     27.22227      8.89241      8.05731         0.000971     -0.002455      0.000545
     17.46924     14.49239      0.10912         0.000586     -0.003153      0.000324
     20.31653      7.28698     15.31940        -0.002057      0.000111      0.002731
     17.46286     16.85661      1.77488        -0.000179     -0.003750      0.000656
     20.33294      4.90444     13.69623         0.000500      0.000129     -0.002274
     14.42852      6.68555      1.77994         0.001774     -0.003435      0.000091
     23.34453     15.11784     13.64569         0.000137     -0.004772      0.000039
     13.02515      4.71528      8.04325        -0.003285     -0.005964      0.002459
     24.72780     17.03785      7.37533         0.003037      0.001843     -0.001527
     23.30066      3.96105      5.61071        -0.001318      0.003611     -0.001083
     14.37832     17.97166      9.70157        -0.002718      0.003276     -0.001837
     15.06823      3.52281      9.70239         0.000254     -0.001557      0.000930
     22.70654     18.26006      5.71221        -0.002747     -0.000317      0.001155
     16.47901      7.86990      0.10605         0.001551     -0.003434      0.001143
     21.29850     13.93723     15.31651         0.002435     -0.002688      0.000804
     13.00776     12.65642     13.63612         0.000310     -0.000903      0.001013
     24.77419      9.11937      1.78575         0.003418     -0.006079      0.002972
     21.16093      2.73188      7.37203         0.000186      0.004059      0.001589
     16.41189     19.16175      8.04015        -0.000176     -0.006744      0.001514
     15.06701     11.45437     15.27016        -0.001790     -0.001326      0.007044
     22.73346     10.30850      0.13081         0.001851      0.002833      0.003245
     21.93952      5.53249      7.74548        -0.008734      0.014023      0.001940
 -----------------------------------------------------------------------------------
    total drift:                                0.001403     -0.006849      0.001881


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1156.29614206 eV

  energy  without entropy=    -1156.29613074  energy(sigma->0) =    -1156.29613640
 


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


    POTLOK:  cpu time    1.1312: real time    1.1348


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


 stress matrix after NEB project (eV)
      4.51193     -0.83000     -0.61874
     -0.83000      6.42200     -0.78300
     -0.61874     -0.78300      3.95096
  FORCES: max atom, RMS     0.028334    0.005943
  FORCE total and by dimension    0.075638    0.023090
  Stress total and by dimension    8.976606    6.422005
 writing wavefunctions
     LOOP+:  cpu time  106.4335: real time  107.3890
    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        0.635   0.049   0.000   0.684
  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   0.050   0.000   0.684
 19        0.635   0.050   0.000   0.685
 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        0.630   0.045   0.000   0.675
 26        0.641   0.043   0.000   0.684
 27        0.642   0.043   0.000   0.685
 28        0.640   0.043   0.000   0.684
 29        0.476   0.534   8.461   9.471
 30        0.477   0.537   8.462   9.475
 31        0.477   0.536   8.462   9.474
 32        0.475   0.533   8.460   9.468
 33        0.476   0.536   8.462   9.474
 34        0.475   0.533   8.460   9.469
 35        0.473   0.530   8.459   9.462
 36        0.473   0.530   8.459   9.462
 37        0.476   0.534   8.461   9.471
 38        0.477   0.538   8.462   9.477
 39        0.499   0.566   8.400   9.466
 40        0.432   0.623   8.289   9.344
 41        0.863   1.699   0.000   2.561
 42        0.863   1.698   0.000   2.561
 43        0.862   1.695   0.000   2.557
 44        0.862   1.695   0.000   2.557
 45        0.862   1.695   0.000   2.557
 46        0.862   1.695   0.000   2.557
 47        0.863   1.698   0.000   2.560
 48        0.863   1.698   0.000   2.561
 49        0.862   1.695   0.000   2.557
 50        0.862   1.695   0.000   2.557
 51        0.862   1.695   0.000   2.557
 52        0.862   1.695   0.000   2.557
 53        0.863   1.698   0.000   2.561
 54        0.863   1.699   0.000   2.561
 55        0.862   1.695   0.000   2.557
 56        0.862   1.696   0.000   2.558
 57        0.863   1.698   0.000   2.560
 58        0.863   1.698   0.000   2.561
 59        0.865   1.704   0.000   2.569
 60        0.865   1.704   0.000   2.569
 61        0.862   1.695   0.000   2.557
 62        0.862   1.695   0.000   2.557
 63        0.865   1.704   0.000   2.570
 64        0.865   1.705   0.000   2.570
 65        0.868   1.788   0.000   2.655
 66        0.867   1.784   0.000   2.651
 67        0.866   1.781   0.000   2.647
 68        0.866   1.782   0.000   2.648
 69        0.866   1.782   0.000   2.648
 70        0.866   1.781   0.000   2.647
 71        0.867   1.784   0.000   2.650
 72        0.868   1.787   0.000   2.655
 73        0.866   1.782   0.000   2.648
 74        0.866   1.781   0.000   2.647
 75        0.866   1.782   0.000   2.648
 76        0.866   1.781   0.000   2.646
 77        0.868   1.788   0.000   2.655
 78        0.867   1.785   0.000   2.652
 79        0.866   1.780   0.000   2.646
 80        0.866   1.782   0.000   2.648
 81        0.867   1.783   0.000   2.650
 82        0.868   1.787   0.000   2.655
 83        0.867   1.787   0.000   2.654
 84        0.867   1.787   0.000   2.654
 85        0.866   1.781   0.000   2.647
 86        0.866   1.782   0.000   2.648
 87        0.867   1.787   0.000   2.654
 88        0.867   1.787   0.000   2.655
 89        0.876   1.763   0.000   2.639
 90        0.876   1.763   0.000   2.639
 91        0.876   1.761   0.000   2.636
 92        0.876   1.762   0.000   2.638
 93        0.876   1.763   0.000   2.639
 94        0.876   1.760   0.000   2.636
 95        0.876   1.763   0.000   2.639
 96        0.876   1.762   0.000   2.639
 97        0.876   1.761   0.000   2.637
 98        0.876   1.762   0.000   2.638
 99        0.876   1.762   0.000   2.638
100        0.876   1.761   0.000   2.637
101        0.878   1.765   0.000   2.643
102        0.876   1.763   0.000   2.639
103        0.876   1.761   0.000   2.636
104        0.876   1.762   0.000   2.638
105        0.875   1.762   0.000   2.637
106        0.878   1.765   0.000   2.643
107        0.878   1.765   0.000   2.643
108        0.875   1.762   0.000   2.638
109        0.876   1.762   0.000   2.638
110        0.876   1.761   0.000   2.636
111        0.875   1.762   0.000   2.638
112        0.878   1.765   0.000   2.643
113        0.841   1.803   0.000   2.645
114        1.575   3.530   0.000   5.105
115        1.575   3.532   0.000   5.106
116        1.574   3.529   0.000   5.104
117        1.575   3.530   0.000   5.104
118        1.575   3.530   0.000   5.105
119        1.574   3.529   0.000   5.104
120        1.575   3.531   0.000   5.106
121        1.575   3.530   0.000   5.105
122        1.575   3.530   0.000   5.105
123        1.574   3.529   0.000   5.103
124        1.574   3.530   0.000   5.104
125        1.574   3.529   0.000   5.104
126        1.574   3.532   0.000   5.107
127        1.574   3.532   0.000   5.106
128        1.574   3.530   0.000   5.104
129        1.574   3.529   0.000   5.104
130        1.575   3.532   0.000   5.106
131        1.574   3.532   0.000   5.106
132        1.576   3.521   0.000   5.097
133        1.583   3.527   0.000   5.109
134        1.575   3.530   0.000   5.105
135        1.574   3.529   0.000   5.104
136        1.576   3.521   0.000   5.097
137        1.583   3.528   0.000   5.110
138        1.574   3.529   0.000   5.104
139        1.575   3.530   0.000   5.105
140        1.574   3.532   0.000   5.106
141        1.575   3.532   0.000   5.107
142        1.574   3.529   0.000   5.103
143        1.575   3.530   0.000   5.105
144        1.574   3.532   0.000   5.106
145        1.575   3.532   0.000   5.106
146        1.574   3.529   0.000   5.104
147        1.574   3.530   0.000   5.104
148        1.575   3.531   0.000   5.106
149        1.575   3.530   0.000   5.105
150        1.583   3.528   0.000   5.110
151        1.576   3.521   0.000   5.097
152        1.575   3.530   0.000   5.105
153        1.574   3.529   0.000   5.104
154        1.574   3.529   0.000   5.104
155        1.574   3.530   0.000   5.104
156        1.574   3.529   0.000   5.104
157        1.575   3.530   0.000   5.104
158        1.583   3.526   0.000   5.109
159        1.576   3.522   0.000   5.097
160        1.575   3.530   0.000   5.105
161        1.575   3.532   0.000   5.106
162        1.604   3.171   0.000   4.776
------------------------------------------------
tot      164.092 308.111 101.295 573.498
 


 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        0.003   0.002   0.000   0.005
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.001   0.001
 30        0.000   0.000   0.001   0.002
 31        0.000   0.000   0.001   0.001
 32        0.000   0.000   0.001   0.001
 33        0.000   0.000   0.001   0.001
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.001   0.001
 38        0.000   0.000   0.001   0.002
 39       -0.001  -0.000   0.017   0.016
 40       -0.002   0.001   0.725   0.724
 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   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.000  -0.000   0.000  -0.000
 59       -0.000  -0.001   0.000  -0.001
 60       -0.000  -0.001   0.000  -0.001
 61       -0.000   0.000   0.000  -0.000
 62       -0.000  -0.000   0.000  -0.000
 63       -0.001  -0.001   0.000  -0.001
 64       -0.001  -0.001   0.000  -0.001
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.001
 67       -0.000  -0.000   0.000  -0.000
 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   0.001
 72        0.000   0.000   0.000   0.000
 73       -0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 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   0.001
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.001
 82        0.000   0.000   0.000   0.000
 83        0.001   0.003   0.000   0.003
 84        0.001   0.003   0.000   0.003
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000   0.000   0.000  -0.000
 87        0.001   0.003   0.000   0.004
 88        0.001   0.003   0.000   0.004
 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   0.000   0.000   0.000
 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   0.000
102        0.000   0.001   0.000   0.001
103        0.000   0.000   0.000   0.000
104        0.000   0.000   0.000   0.000
105        0.000   0.001   0.000   0.001
106        0.000  -0.000   0.000   0.000
107        0.000  -0.000   0.000   0.000
108        0.000   0.001   0.000   0.001
109        0.000   0.000   0.000   0.000
110        0.000  -0.000   0.000   0.000
111        0.000   0.001   0.000   0.001
112        0.000  -0.000   0.000   0.000
113        0.002   0.014   0.000   0.016
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       -0.000  -0.000   0.000  -0.000
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130       -0.000   0.000   0.000   0.000
131       -0.000  -0.000   0.000  -0.000
132        0.001   0.002   0.000   0.003
133        0.006   0.079   0.000   0.085
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.001   0.003   0.000   0.004
137        0.006   0.083   0.000   0.089
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       -0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
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        0.006   0.084   0.000   0.091
151        0.001   0.003   0.000   0.004
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.000   0.000   0.000   0.000
158        0.006   0.077   0.000   0.083
159        0.001   0.002   0.000   0.003
160       -0.000   0.000   0.000   0.000
161        0.000   0.000   0.000   0.000
162        0.008   0.613   0.000   0.621
------------------------------------------------
tot        0.042   0.977   0.749   1.768
 

 total amount of memory used by VASP on root node   175909. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      20300. kBytes
   fftplans  :      18819. kBytes
   grid      :      59870. kBytes
   one-center:        264. kBytes
   wavefun   :      46656. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      219.745
                            User time (sec):      216.901
                          System time (sec):        2.843
                         Elapsed time (sec):      222.496
  
                   Maximum memory used (kb):      443852.
                   Average memory used (kb):           0.
  
                          Minor page faults:       100250
                          Major page faults:            8
                 Voluntary context switches:         5566
