 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.09.09  18:18:22
 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-  86 1.09
   2  0.767  0.764  0.471-  87 1.09
   3  0.006  0.528  0.233-  88 1.09
   4  0.995  0.471  0.767-  89 1.09
   5  0.529  0.005  0.233-  90 1.09
   6  0.472  0.994  0.767-  91 1.09
   7  0.236  0.233  0.001-  92 1.09
   8  0.768  0.764  0.998-  93 1.09
   9  0.529  0.233  0.233-  94 1.09
  10  0.471  0.767  0.767-  95 1.09
  11  0.233  0.529  0.233-  96 1.09
  12  0.767  0.471  0.767-  97 1.09
  13  0.007  0.234  0.228-  98 1.09
  14  0.995  0.767  0.768-  99 1.09
  15  0.529  0.233  0.005- 100 1.09
  16  0.471  0.767  0.995- 101 1.09
  17  0.232  0.006  0.529- 102 1.09
  18  0.765  0.994  0.469- 103 1.09
  19  0.005  0.236  0.530- 104 1.09
  20  0.994  0.767  0.471- 105 1.09
  21  0.233  0.528  0.005- 106 1.09
  22  0.767  0.471  0.995- 107 1.09
  23  0.235  0.005  0.230- 108 1.09
  24  0.765  0.994  0.772- 109 1.09
  25  0.808  0.195  0.541- 158 0.98
  26  0.069  0.501  0.500- 136 2.03 110 2.03 112 2.04 134 2.04  27 2.59
  27  0.932  0.499  0.500- 137 2.03 111 2.03 135 2.03 113 2.03  26 2.59
  28  0.502  0.067  0.932- 141 2.02 116 2.02 139 2.03 114 2.04  29 2.59
  29  0.500  0.931  0.069- 140 2.02 117 2.03 138 2.04 115 2.04  28 2.59
  30  0.500  0.067  0.500- 126 2.03 144 2.03 118 2.03 148 2.03  31 2.59
  31  0.499  0.931  0.500- 145 2.03 127 2.03 149 2.04 119 2.04  30 2.59
  32  0.500  0.500  0.069- 120 2.03 124 2.03 150 2.04 142 2.04  33 2.59
  33  0.500  0.500  0.931- 143 2.03 151 2.03 125 2.04 121 2.04  32 2.59
  34  0.069  0.500  0.930- 156 2.03 123 2.03 152 2.04 131 2.04  35 2.59
  35  0.933  0.499  0.068- 122 2.03 157 2.03 130 2.03 153 2.03  34 2.59
  36  0.057  0.943  0.499- 128 2.02 155 2.02 132 2.02 147 2.02  37 2.46
  37  0.927  0.073  0.499- 158 1.96 154 2.13 129 2.13 146 2.15 133 2.15  36 2.46
  38  0.072  0.336  0.525- 110 1.28 137 1.28  62 1.49
  39  0.930  0.664  0.475- 111 1.28 136 1.28  63 1.49
  40  0.071  0.524  0.335- 113 1.28 134 1.28  64 1.49
  41  0.930  0.476  0.665- 135 1.28 112 1.28  65 1.49
  42  0.525  0.070  0.070- 139 1.28 115 1.28  66 1.49
  43  0.477  0.929  0.930- 114 1.28 138 1.28  67 1.49
  44  0.337  0.070  0.068- 116 1.28 140 1.28  68 1.49
  45  0.665  0.927  0.933- 117 1.28 141 1.28  69 1.49
  46  0.524  0.070  0.335- 118 1.28 149 1.28  70 1.49
  47  0.476  0.929  0.665- 148 1.28 119 1.28  71 1.49
  48  0.335  0.524  0.070- 120 1.28 151 1.28  72 1.49
  49  0.665  0.476  0.930- 150 1.28 121 1.28  73 1.49
  50  0.073  0.335  0.067- 122 1.28 156 1.28  74 1.49
  51  0.930  0.664  0.931- 157 1.28 123 1.28  75 1.49
  52  0.524  0.335  0.070- 142 1.28 125 1.28  76 1.49
  53  0.476  0.665  0.930- 124 1.28 143 1.28  77 1.49
  54  0.335  0.070  0.525- 144 1.28 127 1.28  78 1.49
  55  0.664  0.928  0.475- 126 1.28 145 1.28  79 1.49
  56  0.066  0.076  0.525- 129 1.27 155 1.29  80 1.49
  57  0.925  0.932  0.474- 154 1.27 128 1.29  81 1.49
  58  0.071  0.524  0.070- 153 1.28 131 1.28  82 1.49
  59  0.930  0.475  0.929- 130 1.28 152 1.28  83 1.49
  60  0.069  0.074  0.330- 146 1.26 132 1.30  84 1.49
  61  0.925  0.933  0.669- 133 1.27 147 1.29  85 1.49
  62  0.115  0.243  0.531- 104 1.40  86 1.40  38 1.49
  63  0.886  0.757  0.469-  87 1.40 105 1.40  39 1.49
  64  0.114  0.530  0.242-  96 1.40  88 1.40  40 1.49
  65  0.886  0.470  0.758-  89 1.40  97 1.40  41 1.49
  66  0.530  0.114  0.114-  90 1.40 100 1.40  42 1.49
  67  0.470  0.886  0.886- 101 1.40  91 1.40  43 1.49
  68  0.244  0.114  0.111-  92 1.40 108 1.40  44 1.49
  69  0.758  0.884  0.890- 109 1.40  93 1.40  45 1.49
  70  0.530  0.114  0.242-  90 1.40  94 1.40  46 1.49
  71  0.470  0.886  0.758-  95 1.40  91 1.40  47 1.49
  72  0.242  0.530  0.114- 106 1.40  96 1.40  48 1.49
  73  0.758  0.470  0.886-  97 1.40 107 1.40  49 1.49
  74  0.116  0.242  0.110-  98 1.40  92 1.40  50 1.49
  75  0.886  0.757  0.888-  93 1.40  99 1.40  51 1.49
  76  0.530  0.242  0.114-  94 1.40 100 1.40  52 1.49
  77  0.470  0.758  0.886- 101 1.40  95 1.40  53 1.49
  78  0.242  0.114  0.531-  86 1.40 102 1.40  54 1.49
  79  0.757  0.884  0.469- 103 1.40  87 1.40  55 1.49
  80  0.113  0.116  0.531- 104 1.40 102 1.40  56 1.49
  81  0.884  0.886  0.469- 105 1.40 103 1.40  57 1.49
  82  0.114  0.530  0.114- 106 1.40  88 1.40  58 1.49
  83  0.886  0.469  0.886-  89 1.40 107 1.40  59 1.49
  84  0.115  0.115  0.238- 108 1.40  98 1.40  60 1.49
  85  0.885  0.886  0.761- 109 1.40  99 1.40  61 1.49
  86  0.201  0.199  0.531-   1 1.09  62 1.40  78 1.40
  87  0.800  0.799  0.469-   2 1.09  79 1.40  63 1.40
  88  0.071  0.530  0.199-   3 1.09  82 1.40  64 1.40
  89  0.929  0.469  0.801-   4 1.09  83 1.40  65 1.40
  90  0.531  0.071  0.199-   5 1.09  66 1.40  70 1.40
  91  0.470  0.929  0.800-   6 1.09  67 1.40  71 1.40
  92  0.202  0.199  0.067-   7 1.09  74 1.40  68 1.40
  93  0.801  0.798  0.932-   8 1.09  69 1.40  75 1.40
  94  0.530  0.199  0.199-   9 1.09  70 1.40  76 1.40
  95  0.470  0.800  0.801-  10 1.09  77 1.40  71 1.40
  96  0.200  0.530  0.199-  11 1.09  72 1.40  64 1.40
  97  0.801  0.470  0.801-  12 1.09  65 1.40  73 1.40
  98  0.073  0.200  0.195-  13 1.09  74 1.40  84 1.40
  99  0.929  0.800  0.803-  14 1.09  85 1.40  75 1.40
 100  0.531  0.199  0.071-  15 1.09  66 1.40  76 1.40
 101  0.470  0.800  0.929-  16 1.09  77 1.40  67 1.40
 102  0.199  0.072  0.531-  17 1.09  80 1.40  78 1.40
 103  0.799  0.928  0.468-  18 1.09  79 1.40  81 1.40
 104  0.071  0.201  0.532-  19 1.09  62 1.40  80 1.40
 105  0.928  0.800  0.469-  20 1.09  81 1.40  63 1.40
 106  0.200  0.530  0.071-  21 1.09  82 1.40  72 1.40
 107  0.801  0.469  0.929-  22 1.09  83 1.40  73 1.40
 108  0.201  0.071  0.196-  23 1.09  84 1.40  68 1.40
 109  0.800  0.928  0.805-  24 1.09  69 1.40  85 1.40
 110  0.117  0.371  0.522-  38 1.28  26 2.03
 111  0.885  0.629  0.478-  39 1.28  27 2.03
 112  0.007  0.480  0.630-  41 1.28  26 2.04
 113  0.994  0.520  0.371-  40 1.28  27 2.03
 114  0.481  0.006  0.884-  43 1.28  28 2.04
 115  0.521  0.993  0.116-  42 1.28  29 2.04
 116  0.372  0.115  0.991-  44 1.28  28 2.02
 117  0.629  0.882  0.010-  45 1.28  29 2.03
 118  0.521  0.115  0.371-  46 1.28  30 2.03
 119  0.478  0.884  0.630-  47 1.28  31 2.04
 120  0.371  0.521  0.115-  48 1.28  32 2.03
 121  0.630  0.479  0.885-  49 1.28  33 2.04
 122  0.996  0.370  0.112-  50 1.28  35 2.03
 123  0.007  0.629  0.885-  51 1.28  34 2.03
 124  0.479  0.629  0.007-  53 1.28  32 2.03
 125  0.521  0.370  0.993-  52 1.28  33 2.04
 126  0.629  0.005  0.478-  55 1.28  30 2.03
 127  0.370  0.993  0.522-  54 1.28  31 2.03
 128  0.002  0.890  0.478-  57 1.29  36 2.02
 129  0.990  0.123  0.522-  56 1.27  37 2.13
 130  0.886  0.478  0.007-  59 1.28  35 2.03
 131  0.116  0.521  0.993-  58 1.28  34 2.04
 132  0.111  0.997  0.371-  60 1.30  36 2.02
 133  0.879  0.010  0.637-  61 1.27  37 2.15
 134  0.116  0.521  0.370-  40 1.28  26 2.04
 135  0.885  0.479  0.630-  41 1.28  27 2.03
 136  0.007  0.630  0.478-  39 1.28  26 2.03
 137  0.995  0.370  0.522-  38 1.28  27 2.03
 138  0.479  0.884  0.007-  43 1.28  29 2.04
 139  0.522  0.115  0.993-  42 1.28  28 2.03
 140  0.371  0.993  0.114-  44 1.28  29 2.02
 141  0.630  0.004  0.888-  45 1.28  28 2.02
 142  0.521  0.370  0.115-  52 1.28  32 2.04
 143  0.479  0.629  0.885-  53 1.28  33 2.03
 144  0.371  0.115  0.522-  54 1.28  30 2.03
 145  0.628  0.883  0.478-  55 1.28  31 2.03
 146  0.992  0.120  0.362-  60 1.26  37 2.15
 147  0.001  0.890  0.628-  61 1.29  36 2.02
 148  0.479  0.006  0.629-  47 1.28  30 2.03
 149  0.520  0.993  0.370-  46 1.28  31 2.04
 150  0.630  0.479  0.007-  49 1.28  32 2.04
 151  0.371  0.521  0.993-  48 1.28  33 2.03
 152  0.007  0.479  0.884-  59 1.28  34 2.04
 153  0.994  0.520  0.115-  58 1.28  35 2.03
 154  0.878  0.008  0.477-  57 1.27  37 2.13
 155  0.109  0.999  0.521-  56 1.29  36 2.02
 156  0.118  0.371  0.990-  50 1.28  34 2.03
 157  0.886  0.628  0.008-  51 1.28  35 2.03
 158  0.823  0.177  0.493-  25 0.98  37 1.96
 

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=    444
   number of dos      NEDOS =    301   number of ions     NIONS =    158
   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 =              25  12  72  49
 NGX,Y,Z   is equivalent  to a cutoff of  12.32, 12.32, 12.32 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.64, 24.64, 24.64 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
 SYSTEM =  unknown system                          
 POSCAR =   H Pd  C  O                             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.12 35.12 35.12*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.815E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00106.42 12.01 16.00
  Ionic Valenz
   ZVAL   =   1.00 10.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     727.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.56E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      30.16       203.51
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.874789  1.653112 10.411939  0.765256
  Thomas-Fermi vector in A             =   1.994369
 
 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           80
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     4764.85
      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) 
   0.23572531  0.23219682  0.52932445
   0.76713273  0.76423051  0.47067143
   0.00552333  0.52795210  0.23332950
   0.99525386  0.47092472  0.76698411
   0.52908242  0.00474003  0.23302863
   0.47204607  0.99447318  0.76657107
   0.23641231  0.23273073  0.00147905
   0.76794853  0.76356278  0.99779773
   0.52889220  0.23292429  0.23317971
   0.47116832  0.76654814  0.76696466
   0.23342519  0.52888490  0.23295017
   0.76699399  0.47131875  0.76679607
   0.00686296  0.23367828  0.22829515
   0.99470413  0.76692411  0.76821546
   0.52899931  0.23294471  0.00493060
   0.47143818  0.76655339  0.99499006
   0.23176643  0.00592994  0.52948266
   0.76520312  0.99398238  0.46945758
   0.00545563  0.23587315  0.53021473
   0.99412039  0.76674226  0.47052359
   0.23346584  0.52848845  0.00496497
   0.76712992  0.47078901  0.99517746
   0.23457218  0.00529979  0.23039020
   0.76527806  0.99367122  0.77188748
   0.80784306  0.19522088  0.54061931
   0.06918333  0.50060280  0.49984199
   0.93241051  0.49942228  0.50013184
   0.50150309  0.06724835  0.93150435
   0.50001635  0.93056949  0.06929752
   0.50031118  0.06747402  0.49991851
   0.49914268  0.93073860  0.50014286
   0.50018003  0.49982693  0.06854275
   0.50020246  0.49978257  0.93144535
   0.06949432  0.50022403  0.93038323
   0.93282953  0.49879007  0.06817056
   0.05699135  0.94295774  0.49946332
   0.92692795  0.07311667  0.49919228
   0.07222398  0.33576559  0.52518298
   0.92970953  0.66422404  0.47507876
   0.07088272  0.52399155  0.33512463
   0.92999168  0.47589641  0.66483688
   0.52464640  0.06983292  0.07042447
   0.47663592  0.92892990  0.92958373
   0.33666207  0.07012190  0.06825356
   0.66489699  0.92720752  0.93328362
   0.52406692  0.06993836  0.33518688
   0.47584376  0.92910653  0.66484077
   0.33539586  0.52424963  0.07018132
   0.66504222  0.47553170  0.92971860
   0.07278940  0.33524484  0.06667400
   0.93037890  0.66384399  0.93069642
   0.52445862  0.33495548  0.07028571
   0.47574972  0.66459727  0.92977177
   0.33525576  0.06978522  0.52486720
   0.66409071  0.92774389  0.47493934
   0.06618621  0.07642912  0.52515185
   0.92460060  0.93227921  0.47441542
   0.07104950  0.52352063  0.07023902
   0.93021681  0.47541108  0.92949360
   0.06853548  0.07443095  0.33047026
   0.92454893  0.93293207  0.66861394
   0.11540540  0.24288417  0.53136957
   0.88570882  0.75703952  0.46899461
   0.11431857  0.52985003  0.24205466
   0.88629184  0.46977309  0.75794575
   0.53048572  0.11363663  0.11382207
   0.47041686  0.88562418  0.88593195
   0.24388372  0.11396649  0.11099300
   0.75774108  0.88382146  0.89007278
   0.53027207  0.11367810  0.24204818
   0.47011450  0.88566935  0.75787508
   0.24238655  0.53004980  0.11380910
   0.75813534  0.46964880  0.88614464
   0.11644162  0.24232032  0.10963131
   0.88643771  0.75676009  0.88797708
   0.53034521  0.24186198  0.11388756
   0.46994018  0.75760769  0.88613491
   0.24228940  0.11388863  0.53102137
   0.75704585  0.88429797  0.46869439
   0.11312914  0.11604541  0.53137541
   0.88445394  0.88565805  0.46852061
   0.11437624  0.52959926  0.11396861
   0.88638111  0.46948457  0.88618613
   0.11541361  0.11464062  0.23793005
   0.88487961  0.88575947  0.76128189
   0.20087120  0.19933264  0.53118737
   0.80025324  0.79879933  0.46886104
   0.07143037  0.52971114  0.19948057
   0.92925505  0.46944679  0.80069946
   0.53056062  0.07073812  0.19929642
   0.47027969  0.92856490  0.80042453
   0.20198144  0.19939735  0.06732372
   0.80099991  0.79831028  0.93199132
   0.53043421  0.19917028  0.19940535
   0.46979010  0.80025789  0.80066639
   0.19971675  0.53022134  0.19927048
   0.80079058  0.46965675  0.80059961
   0.07296729  0.20000040  0.19471791
   0.92877457  0.80023461  0.80253904
   0.53054683  0.19915738  0.07091014
   0.46996945  0.80025421  0.92898394
   0.19862584  0.07184613  0.53123276
   0.79910782  0.92792157  0.46818538
   0.07139891  0.20132532  0.53173658
   0.92820395  0.80022250  0.46877674
   0.19975847  0.52999735  0.07095553
   0.80087428  0.46936273  0.92914993
   0.20088344  0.07119650  0.19640640
   0.79958173  0.92767614  0.80497062
   0.11728254  0.37126876  0.52155441
   0.88497760  0.62858597  0.47834356
   0.00693041  0.47957211  0.62956078
   0.99392612  0.52035161  0.37061990
   0.48057815  0.00576613  0.88437769
   0.52096580  0.99290026  0.11577122
   0.37235242  0.11484428  0.99117475
   0.62922621  0.88227291  0.01021784
   0.52119612  0.11469899  0.37053820
   0.47843687  0.88416294  0.62984025
   0.37064804  0.52113302  0.11519867
   0.62978801  0.47863696  0.88469865
   0.99575195  0.36975596  0.11236117
   0.00744655  0.62927507  0.88502676
   0.47888688  0.62937264  0.00691477
   0.52134978  0.37022012  0.99311807
   0.62940230  0.00480362  0.47808743
   0.36990535  0.99273254  0.52165945
   0.00244118  0.88991572  0.47809132
   0.98993874  0.12280217  0.52239541
   0.88552122  0.47811152  0.00679222
   0.11599089  0.52096151  0.99288139
   0.11144750  0.99743488  0.37050708
   0.87906179  0.00992176  0.63690610
   0.11582231  0.52133322  0.37017120
   0.88519022  0.47871689  0.62954781
   0.00680115  0.62964625  0.47821452
   0.99508516  0.37047021  0.52218208
   0.47927354  0.88397999  0.00691412
   0.52202675  0.11455477  0.99308500
   0.37115231  0.99303335  0.11398547
   0.63038952  0.00432582  0.88766972
   0.52127916  0.37025595  0.11529398
   0.47890048  0.62931798  0.88475312
   0.37089354  0.11451231  0.52159980
   0.62846652  0.88281109  0.47849010
   0.99177409  0.11998322  0.36211520
   0.00119497  0.88986172  0.62847791
   0.47939485  0.00609330  0.62935263
   0.52031878  0.99302453  0.37040852
   0.62973355  0.47871388  0.00684669
   0.37064642  0.52108498  0.99304285
   0.00713045  0.47914247  0.88406061
   0.99418085  0.51967242  0.11539708
   0.87822780  0.00828474  0.47736250
   0.10861180  0.99891791  0.52094100
   0.11761405  0.37101966  0.98967041
   0.88562713  0.62817360  0.00775902
   0.82324690  0.17668807  0.49329877
 
 position of ions in cartesian coordinates  (Angst):
  11.64421000  6.68435000  8.16327000
  26.15203000 15.06731000  7.25872000
   7.29382000  9.90825000  3.59842000
  30.48925000 11.88521000 11.82847000
  12.23886000  1.34814000  3.59378000
  25.54728000 20.44693000 11.82210000
   6.67723000  3.81497000  0.02281000
  31.13934000 17.93058000 15.38809000
  14.39164000  5.08150000  3.59611000
  23.38192000 16.72078000 11.82817000
  11.60368000  9.92144000  3.59257000
  26.17980000 11.89063000 11.82557000
   4.49249000  5.06720000  3.52078000
  33.28588000 16.73375000 11.84746000
  12.23826000  3.83729000  0.07604000
  25.54055000 17.96419000 15.34479000
   9.43409000  2.98404000  8.16571000
  28.27387000 18.81887000  7.24000000
   7.33798000  6.74934000  8.17700000
  30.46172000 15.10759000  7.25644000
   9.44760000  8.67185000  0.07657000
  28.33421000 13.12723000 15.34768000
   6.65649000  1.34291000  3.55309000
  31.12851000 20.46280000 11.90409000
  22.20790000  6.14110000  8.33746000
  10.75491000 10.91406000  7.70859000
  27.05122000 10.89633000  7.71306000
  18.90470000  6.17911000 14.36571000
  18.88700000 15.59969000  1.06871000
  14.80840000  3.82955000  7.70977000
  22.94102000 17.95167000  7.71323000
  14.81508000  8.54968000  1.05707000
  22.96438000 13.25399000 14.36480000
  14.82326000 13.25542000 14.34842000
  22.97370000  8.53069000  1.05133000
  14.69860000 18.14784000  7.70275000
  22.91281000  3.91789000  7.69857000
   9.49496000  8.35590000  8.09940000
  28.31997000 13.45548000  7.32669000
   9.45229000 10.39851000  5.16831000
  28.33884000 11.40957000 10.25315000
  11.23416000  1.52629000  1.08609000
  26.55449000 20.26364000 14.33609000
   7.66572000  1.51918000  1.05261000
  30.12906000 20.25564000 14.39315000
  13.72464000  2.97165000  5.16927000
  24.04095000 18.82300000 10.25321000
  11.94874000  8.95811000  1.08234000
  25.83256000 12.84789000 14.33817000
   5.17054000  5.84733000  1.02825000
  32.63190000 15.93355000 14.35325000
  13.73309000  5.86229000  1.08395000
  24.04320000 15.94083000 14.33899000
  11.94826000  4.00339000  8.09453000
  25.79027000 17.76526000  7.32454000
   6.93148000  4.11362000  8.09892000
  30.74869000 17.83659000  7.31646000
   6.94940000  8.94650000  1.08323000
  30.83794000 12.84469000 14.33470000
   5.11840000  3.01942000  5.09653000
  32.58790000 18.90615000 10.31140000
   9.49184000  6.87032000  8.19481000
  28.30796000 14.94054000  7.23286000
   9.44908000  9.98687000  3.73298000
  28.33493000 11.81709000 11.68908000
  12.16798000  2.47944000  1.75537000
  25.61580000 19.31725000 13.66289000
   6.73101000  2.46941000  1.71174000
  31.06489000 19.31034000 13.72675000
  13.37531000  3.17928000  3.73288000
  24.40114000 18.61975000 11.68799000
  10.65877000  9.29087000  1.75517000
  27.12384000 12.51407000 13.66617000
   5.52317000  4.56154000  1.69074000
  32.27598000 17.22050000 13.69443000
  13.37689000  4.57725000  1.75638000
  24.39974000 17.22432000 13.66602000
  10.66693000  4.75837000  8.18944000
  27.07674000 17.02054000  7.22823000
   8.25105000  4.79558000  8.19490000
  29.49444000 17.04184000  7.22555000
   8.23815000  9.28437000  1.75763000
  29.54500000 12.51161000 13.66681000
   5.50962000  3.17257000  3.66937000
  32.26829000 18.63980000 11.74053000
  10.69311000  6.15693000  8.19200000
  27.08698000 15.62290000  7.23080000
   8.23562000  9.75246000  3.07640000
  29.54711000 12.04487000 12.34843000
  12.57149000  2.24378000  3.07356000
  25.21120000 19.55342000 12.34419000
   6.33394000  3.62874000  1.03827000
  31.47029000 18.14015000 14.37322000
  13.78303000  4.34521000  3.07524000
  23.99252000 17.45595000 12.34792000
  10.66154000  9.75966000  3.07316000
  27.12170000 12.04776000 12.34689000
   5.10592000  4.33323000  3.00295000
  32.67933000 17.46578000 12.37680000
  12.57152000  3.64437000  1.09358000
  25.20771000 18.15555000 14.32684000
   9.44716000  4.07181000  8.19270000
  28.27838000 17.73134000  7.22038000
   8.27163000  6.19252000  8.20047000
  29.51637000 15.64572000  7.22950000
   9.44840000  9.05635000  1.09428000
  28.33454000 12.74388000 14.32940000
   6.32155000  2.23552000  3.02899000
  31.46563000 19.56367000 12.41430000
  10.64705000  8.91686000  8.04344000
  27.16934000 12.89033000  7.37704000
  10.60553000 11.27735000  9.70912000
  27.18767000 10.53251000  5.71572000
  17.48377000  4.91645000 13.63892000
  20.31024000 16.87267000  1.78543000
  17.47831000  7.28302000 15.28595000
  20.31347000 14.48754000  0.15758000
  14.42699000  3.89658000  5.71446000
  23.33494000 17.89699000  9.71343000
  13.01030000  9.15259000  1.77660000
  24.77083000 12.65321000 13.64387000
  23.36094000  6.66096000  1.73284000
  14.44169000 15.11907000 13.64893000
  15.05429000 10.33270000  0.10664000
  22.72268000 11.47094000 15.31592000
  16.44866000  2.68538000  7.37309000
  21.28864000 19.08306000  8.04506000
  12.96549000 17.16367000  7.37315000
  24.79132000  4.85714000  8.05641000
  21.30519000  7.85777000  0.10475000
  16.48757000 13.93541000 15.31227000
  15.02378000 18.33581000  5.71398000
  22.71248000  3.63507000  9.82240000
  10.60699000 10.54612000  5.70880000
  27.18599000 11.26329000  9.70892000
  10.59105000 12.90697000  7.37505000
  27.22546000  8.90722000  8.05312000
  17.46607000 14.49745000  0.10663000
  20.32068000  7.28870000 15.31541000
  17.46494000 16.86511000  1.75789000
  20.33091000  4.91084000 13.68969000
  14.43147000  6.68513000  1.77807000
  23.34438000 15.11828000 13.64471000
  13.01293000  4.71720000  8.04414000
  24.72659000 17.04963000  7.37930000
  23.28567000  3.93709000  5.58456000
  14.36170000 17.98278000  9.69242000
  15.05604000  3.53126000  9.70591000
  22.70400000 18.26313000  5.71246000
  16.48005000  7.86792000  0.10559000
  21.30022000 13.93831000 15.31476000
  13.00876000 12.65800000 13.63403000
  24.77573000  9.12978000  1.77966000
  21.17453000  2.73837000  7.36191000
  16.40493000 19.18032000  8.03398000
  15.07187000 11.46522000 15.26275000
  22.73349000 10.31769000  0.11966000
  21.87693000  5.57993000  7.60768000
 


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


 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   174859. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19890. kBytes
   fftplans  :      18819. kBytes
   grid      :      59870. kBytes
   one-center:        248. kBytes
   wavefun   :      46032. kBytes
 
     INWAV:  cpu time    3.0771: real time    3.0847
 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          414 (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    0.0080: real time    0.0080


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


    POTLOK:  cpu time    0.9689: real time    0.9768
    SETDIJ:  cpu time    0.0419: real time    0.0422
    TRIAL :  cpu time    8.8440: real time    8.9039
    CORREC:  cpu time    3.9743: real time    3.9786
    CHARGE:  cpu time    1.1348: real time    1.1369
    --------------------------------------------
      LOOP:  cpu time   14.9805: real time   15.0557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1127744E+04  (-0.1326423E-05)
 number of electron     727.0000044 magnetization       1.0000000
 augmentation part       88.4662051 magnetization       0.4964240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.36938143
  Ewald energy   TEWEN  =     29651.01612077
  -Hartree energ DENC   =    -67900.82676970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2090.74796932
  PAW double counting   =     67171.48189241   -66608.62901179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7868.32068237
  atomic energy  EATOM  =     41809.41759627
  ---------------------------------------------------
  free energy    TOTEN  =     -1127.74350364 eV

  energy without entropy =    -1127.74350364  energy(sigma->0) =    -1127.74350364


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




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


    POTLOK:  cpu time    0.9665: real time    0.9673
    SETDIJ:  cpu time    0.0456: real time    0.0457
    TRIAL :  cpu time    8.7826: real time    8.7934
    CORREC:  cpu time    4.0062: real time    4.0135
    CHARGE:  cpu time    1.2166: real time    1.2185
    --------------------------------------------
      LOOP:  cpu time   15.0187: real time   15.0408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1341105E-05  (-0.4229887E-06)
 number of electron     727.0000044 magnetization       1.0000000
 augmentation part       88.4662208 magnetization       0.4964238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.36938143
  Ewald energy   TEWEN  =     29651.01612077
  -Hartree energ DENC   =    -67900.83435335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2090.74851731
  PAW double counting   =     67171.50391737   -66608.65097153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7868.31371326
  atomic energy  EATOM  =     41809.41759627
  ---------------------------------------------------
  free energy    TOTEN  =     -1127.74350498 eV

  energy without entropy =    -1127.74350498  energy(sigma->0) =    -1127.74350498


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




----------------------------------------- Iteration    1(   3)  ---------------------------------------


    POTLOK:  cpu time    0.9677: real time    0.9693
    SETDIJ:  cpu time    0.0410: real time    0.0410
    TRIAL :  cpu time    8.7570: real time    8.7742
    CORREC:  cpu time    4.0446: real time    4.0536
    CHARGE:  cpu time    1.2184: real time    1.2213
    --------------------------------------------
      LOOP:  cpu time   15.0298: real time   15.0607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4047251E-06  (-0.7186717E-07)
 number of electron     727.0000044 magnetization       1.0000000
 augmentation part       88.4662096 magnetization       0.4964238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.36938143
  Ewald energy   TEWEN  =     29651.01612077
  -Hartree energ DENC   =    -67900.83216582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2090.74808615
  PAW double counting   =     67171.50655985   -66608.65362460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7868.31545944
  atomic energy  EATOM  =     41809.41759627
  ---------------------------------------------------
  free energy    TOTEN  =     -1127.74350538 eV

  energy without entropy =    -1127.74350538  energy(sigma->0) =    -1127.74350538


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


  average scaling for gradient   0.9520


 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 -40.2864       2 -40.2659       3 -40.2349       4 -40.2398       5 -40.2396
       6 -40.2328       7 -40.2544       8 -40.2734       9 -40.2339      10 -40.2414
      11 -40.2414      12 -40.2450      13 -40.1432      14 -40.3281      15 -40.2428
      16 -40.2384      17 -40.3471      18 -40.1667      19 -40.2606      20 -40.3184
      21 -40.2395      22 -40.2326      23 -40.3033      24 -40.2267      25 -41.4961
      26 -83.1809      27 -83.1790      28 -83.1691      29 -83.1721      30 -83.1606
      31 -83.1699      32 -83.1594      33 -83.1623      34 -83.1626      35 -83.1533
      36 -84.4218      37 -84.0884      38 -60.0879      39 -60.0800      40 -60.0585
      41 -60.0622      42 -60.0548      43 -60.0508      44 -60.0691      45 -60.0744
      46 -60.0530      47 -60.0519      48 -60.0569      49 -60.0541      50 -60.0492
      51 -60.0720      52 -60.0539      53 -60.0567      54 -60.0829      55 -60.0593
      56 -60.1291      57 -60.0529      58 -60.0463      59 -60.0469      60 -59.9989
      61 -60.0671      62 -57.5818      63 -57.5687      64 -57.5547      65 -57.5539
      66 -57.5520      67 -57.5517      68 -57.5506      69 -57.5595      70 -57.5509
      71 -57.5522      72 -57.5520      73 -57.5549      74 -57.5315      75 -57.5790
      76 -57.5546      77 -57.5512      78 -57.6006      79 -57.5497      80 -57.6141
      81 -57.5653      82 -57.5510      83 -57.5499      84 -57.5396      85 -57.5825
      86 -57.3993      87 -57.3719      88 -57.3517      89 -57.3460      90 -57.3455
      91 -57.3508      92 -57.3564      93 -57.3801      94 -57.3509      95 -57.3485
      96 -57.3500      97 -57.3539      98 -57.2997      99 -57.4110     100 -57.3530
     101 -57.3476     102 -57.4356     103 -57.3229     104 -57.3732     105 -57.3955
     106 -57.3479     107 -57.3508     108 -57.3749     109 -57.3440     110 -79.1409
     111 -79.1264     112 -79.0867     113 -79.0874     114 -79.0790     115 -79.0760
     116 -79.1195     117 -79.1332     118 -79.0868     119 -79.0753     120 -79.0891
     121 -79.0833     122 -79.0853     123 -79.1210     124 -79.0883     125 -79.0838
     126 -79.0923     127 -79.1259     128 -79.2701     129 -78.9825     130 -79.0794
     131 -79.0670     132 -79.2226     133 -78.8752     134 -79.0831     135 -79.0951
     136 -79.1304     137 -79.1251     138 -79.0728     139 -79.0860     140 -79.1246
     141 -79.1146     142 -79.0818     143 -79.0896     144 -79.1115     145 -79.1154
     146 -78.7940     147 -79.2606     148 -79.0823     149 -79.0778     150 -79.0824
     151 -79.0890     152 -79.0683     153 -79.0760     154 -78.8895     155 -79.3117
     156 -79.1104     157 -79.1066     158 -77.4344
 
 
 
 E-fermi :  -2.3384     XC(G=0):  -4.1388     alpha+bet : -3.0496


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5436      1.00000
      2     -25.4844      1.00000
      3     -25.4770      1.00000
      4     -25.4686      1.00000
      5     -25.4630      1.00000
      6     -25.4522      1.00000
      7     -25.4225      1.00000
      8     -25.3771      1.00000
      9     -25.3450      1.00000
     10     -25.3430      1.00000
     11     -25.3344      1.00000
     12     -25.3241      1.00000
     13     -25.3176      1.00000
     14     -25.3046      1.00000
     15     -25.2948      1.00000
     16     -25.2894      1.00000
     17     -25.2859      1.00000
     18     -25.2826      1.00000
     19     -25.2808      1.00000
     20     -25.2785      1.00000
     21     -25.2773      1.00000
     22     -25.2720      1.00000
     23     -25.2665      1.00000
     24     -25.2610      1.00000
     25     -23.3776      1.00000
     26     -23.3715      1.00000
     27     -23.3697      1.00000
     28     -23.3594      1.00000
     29     -23.3551      1.00000
     30     -23.3386      1.00000
     31     -23.2472      1.00000
     32     -23.2272      1.00000
     33     -23.2205      1.00000
     34     -23.2139      1.00000
     35     -23.2120      1.00000
     36     -23.2080      1.00000
     37     -23.2044      1.00000
     38     -23.2034      1.00000
     39     -23.1970      1.00000
     40     -23.1917      1.00000
     41     -23.1870      1.00000
     42     -23.1755      1.00000
     43     -23.1707      1.00000
     44     -23.1683      1.00000
     45     -23.1647      1.00000
     46     -23.1623      1.00000
     47     -23.1585      1.00000
     48     -23.1555      1.00000
     49     -21.0677      1.00000
     50     -19.9975      1.00000
     51     -19.9789      1.00000
     52     -19.9614      1.00000
     53     -19.9468      1.00000
     54     -19.9264      1.00000
     55     -19.9222      1.00000
     56     -19.9163      1.00000
     57     -19.9156      1.00000
     58     -17.5119      1.00000
     59     -17.4974      1.00000
     60     -17.4843      1.00000
     61     -17.4822      1.00000
     62     -17.4608      1.00000
     63     -17.4521      1.00000
     64     -17.4462      1.00000
     65     -17.4420      1.00000
     66     -17.4388      1.00000
     67     -17.4301      1.00000
     68     -17.4265      1.00000
     69     -17.4207      1.00000
     70     -17.4059      1.00000
     71     -17.4047      1.00000
     72     -17.4042      1.00000
     73     -17.4037      1.00000
     74     -14.4057      1.00000
     75     -14.3895      1.00000
     76     -14.3813      1.00000
     77     -14.3628      1.00000
     78     -14.3447      1.00000
     79     -14.3180      1.00000
     80     -14.3119      1.00000
     81     -14.2995      1.00000
     82     -14.2928      1.00000
     83     -14.2807      1.00000
     84     -14.2733      1.00000
     85     -14.2638      1.00000
     86     -14.2410      1.00000
     87     -14.2385      1.00000
     88     -14.2372      1.00000
     89     -14.2358      1.00000
     90     -14.0155      1.00000
     91     -13.9347      1.00000
     92     -13.9003      1.00000
     93     -13.8818      1.00000
     94     -13.6873      1.00000
     95     -13.6663      1.00000
     96     -13.6293      1.00000
     97     -13.6275      1.00000
     98     -11.8952      1.00000
     99     -11.8646      1.00000
    100     -11.8407      1.00000
    101     -11.8302      1.00000
    102     -11.8187      1.00000
    103     -11.7638      1.00000
    104     -11.7433      1.00000
    105     -11.7339      1.00000
    106     -11.5146      1.00000
    107     -11.4938      1.00000
    108     -11.4868      1.00000
    109     -11.4787      1.00000
    110     -11.4658      1.00000
    111     -11.4600      1.00000
    112     -11.4558      1.00000
    113     -11.4530      1.00000
    114     -11.3506      1.00000
    115     -11.3225      1.00000
    116     -11.3130      1.00000
    117     -11.2605      1.00000
    118     -11.1474      1.00000
    119     -11.0879      1.00000
    120     -11.0594      1.00000
    121     -11.0419      1.00000
    122     -11.0399      1.00000
    123     -11.0223      1.00000
    124     -10.9833      1.00000
    125     -10.9780      1.00000
    126     -10.8848      1.00000
    127     -10.8748      1.00000
    128     -10.8177      1.00000
    129     -10.8113      1.00000
    130     -10.7891      1.00000
    131     -10.7813      1.00000
    132     -10.7781      1.00000
    133     -10.6991      1.00000
    134     -10.6567      1.00000
    135     -10.6305      1.00000
    136     -10.6140      1.00000
    137     -10.6117      1.00000
    138     -10.0572      1.00000
    139     -10.0530      1.00000
    140     -10.0301      1.00000
    141     -10.0138      1.00000
    142     -10.0080      1.00000
    143      -9.9987      1.00000
    144      -9.9945      1.00000
    145      -9.9877      1.00000
    146      -9.9596      1.00000
    147      -9.8888      1.00000
    148      -9.8767      1.00000
    149      -9.8724      1.00000
    150      -9.8409      1.00000
    151      -9.8309      1.00000
    152      -9.8203      1.00000
    153      -9.7990      1.00000
    154      -9.7947      1.00000
    155      -9.7823      1.00000
    156      -9.7564      1.00000
    157      -9.7520      1.00000
    158      -9.7454      1.00000
    159      -9.7429      1.00000
    160      -9.7394      1.00000
    161      -9.7347      1.00000
    162      -9.7283      1.00000
    163      -9.7204      1.00000
    164      -9.7164      1.00000
    165      -9.7087      1.00000
    166      -9.6866      1.00000
    167      -9.6677      1.00000
    168      -9.6491      1.00000
    169      -9.6467      1.00000
    170      -9.6055      1.00000
    171      -9.6008      1.00000
    172      -9.6004      1.00000
    173      -9.5505      1.00000
    174      -9.5357      1.00000
    175      -9.5268      1.00000
    176      -9.4810      1.00000
    177      -9.3916      1.00000
    178      -9.3678      1.00000
    179      -9.3508      1.00000
    180      -9.2554      1.00000
    181      -9.2341      1.00000
    182      -9.2175      1.00000
    183      -9.2153      1.00000
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    400       0.5068      0.00000
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    443       3.1221      0.00000
    444       3.1429      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4931      1.00000
      2     -25.4837      1.00000
      3     -25.4768      1.00000
      4     -25.4685      1.00000
      5     -25.4629      1.00000
      6     -25.4522      1.00000
      7     -25.3715      1.00000
      8     -25.3429      1.00000
      9     -25.3360      1.00000
     10     -25.3243      1.00000
     11     -25.3206      1.00000
     12     -25.3169      1.00000
     13     -25.3046      1.00000
     14     -25.2948      1.00000
     15     -25.2895      1.00000
     16     -25.2861      1.00000
     17     -25.2848      1.00000
     18     -25.2825      1.00000
     19     -25.2808      1.00000
     20     -25.2783      1.00000
     21     -25.2773      1.00000
     22     -25.2718      1.00000
     23     -25.2664      1.00000
     24     -25.2610      1.00000
     25     -23.3773      1.00000
     26     -23.3708      1.00000
     27     -23.3596      1.00000
     28     -23.3551      1.00000
     29     -23.3386      1.00000
     30     -23.3026      1.00000
     31     -23.2272      1.00000
     32     -23.2204      1.00000
     33     -23.2121      1.00000
     34     -23.2083      1.00000
     35     -23.2044      1.00000
     36     -23.2035      1.00000
     37     -23.1972      1.00000
     38     -23.1916      1.00000
     39     -23.1870      1.00000
     40     -23.1786      1.00000
     41     -23.1755      1.00000
     42     -23.1707      1.00000
     43     -23.1646      1.00000
     44     -23.1623      1.00000
     45     -23.1585      1.00000
     46     -23.1555      1.00000
     47     -23.1437      1.00000
     48     -23.0929      1.00000
     49     -21.1055      1.00000
     50     -19.9955      1.00000
     51     -19.9765      1.00000
     52     -19.9594      1.00000
     53     -19.9444      1.00000
     54     -19.9264      1.00000
     55     -19.9222      1.00000
     56     -19.9163      1.00000
     57     -19.9156      1.00000
     58     -17.5055      1.00000
     59     -17.4967      1.00000
     60     -17.4827      1.00000
     61     -17.4755      1.00000
     62     -17.4553      1.00000
     63     -17.4508      1.00000
     64     -17.4458      1.00000
     65     -17.4397      1.00000
     66     -17.4351      1.00000
     67     -17.4278      1.00000
     68     -17.4259      1.00000
     69     -17.4206      1.00000
     70     -17.4059      1.00000
     71     -17.4047      1.00000
     72     -17.4041      1.00000
     73     -17.4037      1.00000
     74     -14.3982      1.00000
     75     -14.3846      1.00000
     76     -14.3770      1.00000
     77     -14.3567      1.00000
     78     -14.3440      1.00000
     79     -14.3144      1.00000
     80     -14.3105      1.00000
     81     -14.2988      1.00000
     82     -14.2874      1.00000
     83     -14.2781      1.00000
     84     -14.2674      1.00000
     85     -14.2603      1.00000
     86     -14.2410      1.00000
     87     -14.2385      1.00000
     88     -14.2372      1.00000
     89     -14.2358      1.00000
     90     -14.0074      1.00000
     91     -13.9188      1.00000
     92     -13.8961      1.00000
     93     -13.8818      1.00000
     94     -13.6774      1.00000
     95     -13.6544      1.00000
     96     -13.6293      1.00000
     97     -13.6275      1.00000
     98     -11.8874      1.00000
     99     -11.8632      1.00000
    100     -11.8379      1.00000
    101     -11.8217      1.00000
    102     -11.8160      1.00000
    103     -11.7576      1.00000
    104     -11.7428      1.00000
    105     -11.7336      1.00000
    106     -11.5039      1.00000
    107     -11.4883      1.00000
    108     -11.4792      1.00000
    109     -11.4742      1.00000
    110     -11.4640      1.00000
    111     -11.4573      1.00000
    112     -11.4536      1.00000
    113     -11.4524      1.00000
    114     -11.3272      1.00000
    115     -11.3127      1.00000
    116     -11.3035      1.00000
    117     -11.2484      1.00000
    118     -11.1433      1.00000
    119     -11.0824      1.00000
    120     -11.0576      1.00000
    121     -11.0410      1.00000
    122     -11.0362      1.00000
    123     -11.0171      1.00000
    124     -10.9833      1.00000
    125     -10.9779      1.00000
    126     -10.8835      1.00000
    127     -10.8730      1.00000
    128     -10.8174      1.00000
    129     -10.8006      1.00000
    130     -10.7887      1.00000
    131     -10.7800      1.00000
    132     -10.7290      1.00000
    133     -10.6398      1.00000
    134     -10.6198      1.00000
    135     -10.6134      1.00000
    136     -10.6117      1.00000
    137     -10.5730      1.00000
    138     -10.0502      1.00000
    139     -10.0272      1.00000
    140     -10.0257      1.00000
    141     -10.0079      1.00000
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    144      -9.9877      1.00000
    145      -9.9603      1.00000
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    148      -9.8723      1.00000
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    150      -9.8303      1.00000
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    152      -9.8162      1.00000
    153      -9.7942      1.00000
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    156      -9.7563      1.00000
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    159      -9.7405      1.00000
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    167      -9.6596      1.00000
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    169      -9.6467      1.00000
    170      -9.6003      1.00000
    171      -9.5987      1.00000
    172      -9.5907      1.00000
    173      -9.5424      1.00000
    174      -9.5352      1.00000
    175      -9.5264      1.00000
    176      -9.4776      1.00000
    177      -9.3887      1.00000
    178      -9.3641      1.00000
    179      -9.3507      1.00000
    180      -9.2458      1.00000
    181      -9.2213      1.00000
    182      -9.2161      1.00000
    183      -9.2150      1.00000
    184      -9.2101      1.00000
    185      -9.2031      1.00000
    186      -9.1616      1.00000
    187      -9.1545      1.00000
    188      -9.1479      1.00000
    189      -9.0525      1.00000
    190      -9.0388      1.00000
    191      -9.0329      1.00000
    192      -9.0277      1.00000
    193      -8.9956      1.00000
    194      -8.9893      1.00000
    195      -8.9869      1.00000
    196      -8.9787      1.00000
    197      -8.9489      1.00000
    198      -8.9420      1.00000
    199      -8.7278      1.00000
    200      -8.7222      1.00000
    201      -8.6934      1.00000
    202      -8.6843      1.00000
    203      -7.6226      1.00000
    204      -7.5950      1.00000
    205      -7.5459      1.00000
    206      -7.5155      1.00000
    207      -7.4571      1.00000
    208      -7.4379      1.00000
    209      -7.4095      1.00000
    210      -7.4013      1.00000
    211      -7.3903      1.00000
    212      -7.3836      1.00000
    213      -7.3713      1.00000
    214      -7.3656      1.00000
    215      -7.3597      1.00000
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    218      -7.3495      1.00000
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    220      -7.3398      1.00000
    221      -7.3348      1.00000
    222      -7.3325      1.00000
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    238      -6.8717      1.00000
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    240      -6.8525      1.00000
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    250      -6.1601      1.00000
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    254      -6.0794      1.00000
    255      -6.0678      1.00000
    256      -6.0606      1.00000
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    258      -6.0404      1.00000
    259      -6.0336      1.00000
    260      -6.0228      1.00000
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    262      -6.0091      1.00000
    263      -6.0073      1.00000
    264      -5.9736      1.00000
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    268      -5.9349      1.00000
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    276      -5.8808      1.00000
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    280      -5.8642      1.00000
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    300      -5.3080      1.00000
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    312      -4.9148      1.00000
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    322      -4.8047      1.00000
    323      -4.7966      1.00000
    324      -4.7882      1.00000
    325      -4.5831      1.00000
    326      -4.5099      1.00000
    327      -4.3739      1.00000
    328      -4.3693      1.00000
    329      -4.3534      1.00000
    330      -4.3503      1.00000
    331      -4.3467      1.00000
    332      -4.3380      1.00000
    333      -4.3267      1.00000
    334      -4.3227      1.00000
    335      -4.3191      1.00000
    336      -4.3155      1.00000
    337      -4.3144      1.00000
    338      -4.3124      1.00000
    339      -4.3090      1.00000
    340      -4.2891      1.00000
    341      -4.0610      1.00000
    342      -4.0356      1.00000
    343      -3.6645      1.00000
    344      -3.6542      1.00000
    345      -3.6539      1.00000
    346      -3.6536      1.00000
    347      -3.6448      1.00000
    348      -3.4841      1.00000
    349      -3.4764      1.00000
    350      -3.4754      1.00000
    351      -3.4703      1.00000
    352      -3.4667      1.00000
    353      -3.4653      1.00000
    354      -3.4604      1.00000
    355      -3.4599      1.00000
    356      -3.4570      1.00000
    357      -3.4522      1.00000
    358      -3.1516      1.00000
    359      -2.4580      1.00000
    360      -2.4494      1.00000
    361      -2.4430      1.00000
    362      -2.4366      1.00000
    363      -2.4326      1.00000
    364      -2.0347      0.00000
    365      -1.9742      0.00000
    366      -1.6733      0.00000
    367      -1.6705      0.00000
    368      -1.6438      0.00000
    369      -1.6403      0.00000
    370      -1.6021      0.00000
    371      -1.5245      0.00000
    372      -1.1866      0.00000
    373      -1.1740      0.00000
    374      -1.1124      0.00000
    375      -1.0811      0.00000
    376      -1.0661      0.00000
    377      -0.7907      0.00000
    378      -0.7823      0.00000
    379      -0.7717      0.00000
    380      -0.7629      0.00000
    381      -0.7577      0.00000
    382      -0.7352      0.00000
    383      -0.7324      0.00000
    384      -0.7265      0.00000
    385      -0.6605      0.00000
    386      -0.6368      0.00000
    387      -0.6244      0.00000
    388      -0.6214      0.00000
    389      -0.6171      0.00000
    390      -0.5891      0.00000
    391      -0.5835      0.00000
    392      -0.5771      0.00000
    393       0.1740      0.00000
    394       0.2253      0.00000
    395       0.2442      0.00000
    396       0.2450      0.00000
    397       0.3598      0.00000
    398       0.4866      0.00000
    399       0.5022      0.00000
    400       0.5069      0.00000
    401       1.2221      0.00000
    402       1.6970      0.00000
    403       1.7886      0.00000
    404       1.8210      0.00000
    405       1.8374      0.00000
    406       1.8825      0.00000
    407       1.9332      0.00000
    408       1.9375      0.00000
    409       2.0166      0.00000
    410       2.0851      0.00000
    411       2.0953      0.00000
    412       2.1178      0.00000
    413       2.1220      0.00000
    414       2.1589      0.00000
    415       2.2409      0.00000
    416       2.4023      0.00000
    417       2.4671      0.00000
    418       2.4674      0.00000
    419       2.4732      0.00000
    420       2.4777      0.00000
    421       2.4855      0.00000
    422       2.5009      0.00000
    423       2.5108      0.00000
    424       2.5140      0.00000
    425       2.5200      0.00000
    426       2.5525      0.00000
    427       2.5591      0.00000
    428       2.5608      0.00000
    429       2.5620      0.00000
    430       2.5677      0.00000
    431       2.5942      0.00000
    432       2.7006      0.00000
    433       2.7171      0.00000
    434       2.7430      0.00000
    435       2.7658      0.00000
    436       2.7732      0.00000
    437       2.7781      0.00000
    438       2.8923      0.00000
    439       2.9089      0.00000
    440       2.9166      0.00000
    441       2.9880      0.00000
    442       3.0399      0.00000
    443       3.1348      0.00000
    444       3.1432      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.324  -4.002   0.001  -0.000   0.002
 -4.002  -6.805   0.003  -0.000   0.005
  0.001   0.003  -0.341  -0.000   0.002
 -0.000  -0.000  -0.000  -0.342  -0.000
  0.002   0.005   0.002  -0.000  -0.339
 pseudopotential strength for first ion, spin component:           2
 -2.324  -4.002   0.001  -0.000   0.002
 -4.002  -6.805   0.003  -0.000   0.005
  0.001   0.003  -0.341  -0.000   0.002
 -0.000  -0.000  -0.000  -0.342  -0.000
  0.002   0.005   0.002  -0.000  -0.339
 total augmentation occupancy for first ion, spin component:           1
  3.340  -0.564  -0.225   0.013  -0.407
 -0.564   0.110   0.038  -0.002   0.069
 -0.225   0.038   0.021  -0.001   0.025
  0.013  -0.002  -0.001   0.009  -0.001
 -0.407   0.069   0.025  -0.001   0.052
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.636   0.049   0.000   0.685
  2        0.636   0.049   0.000   0.685
  3        0.636   0.049   0.000   0.685
  4        0.636   0.049   0.000   0.685
  5        0.636   0.049   0.000   0.685
  6        0.636   0.049   0.000   0.685
  7        0.636   0.049   0.000   0.685
  8        0.636   0.049   0.000   0.685
  9        0.636   0.049   0.000   0.685
 10        0.636   0.049   0.000   0.685
 11        0.636   0.049   0.000   0.685
 12        0.636   0.049   0.000   0.685
 13        0.634   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        0.634   0.049   0.000   0.684
 19        0.636   0.049   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        0.636   0.049   0.000   0.685
 25        0.626   0.116   0.000   0.742
 26        0.475   0.533   8.460   9.468
 27        0.478   0.538   8.463   9.478
 28        0.478   0.538   8.463   9.479
 29        0.476   0.534   8.461   9.472
 30        0.476   0.535   8.461   9.473
 31        0.474   0.532   8.460   9.466
 32        0.473   0.530   8.459   9.462
 33        0.473   0.530   8.459   9.462
 34        0.475   0.533   8.461   9.469
 35        0.476   0.536   8.462   9.474
 36        0.492   0.561   8.396   9.450
 37        0.418   0.583   8.298   9.299
 38        0.863   1.698   0.000   2.561
 39        0.863   1.698   0.000   2.561
 40        0.862   1.695   0.000   2.557
 41        0.862   1.695   0.000   2.557
 42        0.862   1.695   0.000   2.557
 43        0.862   1.695   0.000   2.557
 44        0.863   1.699   0.000   2.561
 45        0.863   1.699   0.000   2.562
 46        0.862   1.695   0.000   2.557
 47        0.862   1.695   0.000   2.557
 48        0.862   1.695   0.000   2.557
 49        0.862   1.695   0.000   2.557
 50        0.863   1.698   0.000   2.561
 51        0.863   1.698   0.000   2.560
 52        0.862   1.695   0.000   2.557
 53        0.862   1.695   0.000   2.557
 54        0.862   1.697   0.000   2.560
 55        0.863   1.698   0.000   2.560
 56        0.864   1.702   0.000   2.566
 57        0.865   1.705   0.000   2.570
 58        0.862   1.695   0.000   2.557
 59        0.862   1.695   0.000   2.557
 60        0.865   1.706   0.000   2.572
 61        0.865   1.704   0.000   2.569
 62        0.868   1.788   0.000   2.655
 63        0.867   1.785   0.000   2.651
 64        0.866   1.781   0.000   2.647
 65        0.866   1.782   0.000   2.648
 66        0.866   1.782   0.000   2.648
 67        0.866   1.781   0.000   2.647
 68        0.867   1.786   0.000   2.653
 69        0.868   1.789   0.000   2.656
 70        0.866   1.782   0.000   2.648
 71        0.866   1.781   0.000   2.647
 72        0.866   1.782   0.000   2.648
 73        0.866   1.781   0.000   2.646
 74        0.868   1.787   0.000   2.655
 75        0.867   1.784   0.000   2.651
 76        0.866   1.781   0.000   2.646
 77        0.866   1.782   0.000   2.648
 78        0.866   1.783   0.000   2.649
 79        0.867   1.786   0.000   2.654
 80        0.867   1.786   0.000   2.653
 81        0.867   1.787   0.000   2.654
 82        0.866   1.781   0.000   2.647
 83        0.866   1.782   0.000   2.648
 84        0.867   1.787   0.000   2.655
 85        0.867   1.787   0.000   2.654
 86        0.876   1.763   0.000   2.639
 87        0.876   1.762   0.000   2.639
 88        0.876   1.761   0.000   2.636
 89        0.876   1.762   0.000   2.638
 90        0.876   1.762   0.000   2.638
 91        0.876   1.760   0.000   2.636
 92        0.876   1.763   0.000   2.639
 93        0.876   1.763   0.000   2.639
 94        0.876   1.761   0.000   2.636
 95        0.876   1.762   0.000   2.638
 96        0.876   1.762   0.000   2.638
 97        0.876   1.761   0.000   2.637
 98        0.878   1.764   0.000   2.643
 99        0.875   1.762   0.000   2.637
100        0.876   1.761   0.000   2.637
101        0.876   1.762   0.000   2.638
102        0.875   1.761   0.000   2.636
103        0.878   1.764   0.000   2.642
104        0.878   1.766   0.000   2.644
105        0.876   1.763   0.000   2.639
106        0.876   1.762   0.000   2.638
107        0.876   1.761   0.000   2.636
108        0.876   1.764   0.000   2.640
109        0.878   1.766   0.000   2.644
110        1.575   3.530   0.000   5.105
111        1.575   3.532   0.000   5.106
112        1.574   3.529   0.000   5.104
113        1.575   3.530   0.000   5.104
114        1.575   3.530   0.000   5.104
115        1.574   3.529   0.000   5.104
116        1.575   3.532   0.000   5.106
117        1.575   3.530   0.000   5.105
118        1.575   3.530   0.000   5.104
119        1.574   3.529   0.000   5.103
120        1.574   3.530   0.000   5.104
121        1.574   3.529   0.000   5.104
122        1.575   3.531   0.000   5.106
123        1.574   3.532   0.000   5.106
124        1.574   3.530   0.000   5.104
125        1.574   3.529   0.000   5.104
126        1.575   3.531   0.000   5.106
127        1.574   3.531   0.000   5.105
128        1.576   3.520   0.000   5.096
129        1.580   3.529   0.000   5.109
130        1.575   3.530   0.000   5.105
131        1.574   3.529   0.000   5.104
132        1.576   3.519   0.000   5.095
133        1.581   3.530   0.000   5.111
134        1.574   3.529   0.000   5.103
135        1.575   3.530   0.000   5.104
136        1.574   3.531   0.000   5.106
137        1.574   3.533   0.000   5.107
138        1.574   3.529   0.000   5.104
139        1.575   3.530   0.000   5.104
140        1.574   3.532   0.000   5.106
141        1.574   3.533   0.000   5.107
142        1.574   3.529   0.000   5.104
143        1.574   3.530   0.000   5.104
144        1.574   3.531   0.000   5.106
145        1.575   3.530   0.000   5.104
146        1.584   3.528   0.000   5.111
147        1.576   3.521   0.000   5.097
148        1.575   3.530   0.000   5.104
149        1.574   3.529   0.000   5.104
150        1.574   3.529   0.000   5.104
151        1.574   3.530   0.000   5.104
152        1.574   3.529   0.000   5.104
153        1.575   3.530   0.000   5.104
154        1.583   3.526   0.000   5.109
155        1.576   3.522   0.000   5.098
156        1.575   3.530   0.000   5.105
157        1.574   3.531   0.000   5.106
158        1.580   3.429   0.000   5.009
------------------------------------------------
tot      161.272 306.455 101.303 569.030
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000  -0.000   0.000   0.000
  2        0.000  -0.000   0.000   0.000
  3        0.000  -0.000   0.000  -0.000
  4       -0.000  -0.000   0.000  -0.000
  5       -0.000  -0.000   0.000  -0.000
  6        0.000  -0.000   0.000  -0.000
  7        0.000  -0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9       -0.000   0.000   0.000   0.000
 10       -0.000   0.000   0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000   0.000  -0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29       -0.000   0.000  -0.000  -0.000
 30        0.000   0.000   0.000   0.000
 31       -0.000   0.000  -0.000  -0.000
 32        0.000  -0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34       -0.000   0.000  -0.000  -0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000  -0.001   0.062   0.061
 37       -0.001  -0.004   0.575   0.570
 38       -0.000  -0.000   0.000  -0.000
 39        0.000   0.000   0.000   0.000
 40       -0.000   0.000   0.000   0.000
 41       -0.000   0.000   0.000   0.000
 42       -0.000   0.000   0.000   0.000
 43       -0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000   0.000   0.000   0.000
 47       -0.000   0.000   0.000   0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51        0.000   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.000
 53       -0.000  -0.000   0.000  -0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 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   0.000   0.000   0.000
 60       -0.000   0.000   0.000  -0.000
 61       -0.000   0.000   0.000  -0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000   0.000   0.000   0.000
 66       -0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.001
 69        0.000   0.000   0.000   0.000
 70       -0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000   0.000   0.000   0.000
 73       -0.000   0.000   0.000   0.000
 74        0.000   0.000   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   0.000
 79        0.000   0.000   0.000   0.000
 80        0.000   0.001   0.000   0.001
 81        0.000   0.001   0.000   0.001
 82        0.000   0.000   0.000   0.000
 83       -0.000   0.000   0.000   0.000
 84        0.000   0.001   0.000   0.002
 85        0.000   0.001   0.000   0.002
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000   0.000   0.000   0.000
 89       -0.000   0.000   0.000   0.000
 90       -0.000   0.000   0.000   0.000
 91       -0.000   0.000   0.000   0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.001   0.000   0.001
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.000   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   0.000   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  -0.000   0.000  -0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000  -0.000   0.000  -0.000
117       -0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000  -0.000   0.000  -0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123       -0.000  -0.000   0.000  -0.000
124        0.000  -0.000   0.000  -0.000
125        0.000   0.000   0.000   0.000
126        0.000   0.000   0.000   0.000
127       -0.000  -0.000   0.000  -0.000
128        0.001   0.005   0.000   0.006
129        0.006   0.061   0.000   0.067
130        0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132        0.001   0.007   0.000   0.009
133        0.007   0.071   0.000   0.078
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136       -0.000  -0.000   0.000  -0.000
137        0.000   0.000   0.000   0.000
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143        0.000  -0.000   0.000  -0.000
144        0.000  -0.000   0.000  -0.000
145       -0.000   0.000   0.000   0.000
146        0.006   0.073   0.000   0.079
147        0.001   0.007   0.000   0.008
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.006   0.063   0.000   0.069
155        0.001   0.005   0.000   0.006
156       -0.000   0.000   0.000   0.000
157        0.000  -0.000   0.000  -0.000
158        0.000  -0.023   0.000  -0.022
------------------------------------------------
tot        0.032   0.274   0.638   0.944
 
    FORLOC:  cpu time    0.2939: real time    0.2947
    FORNL :  cpu time    9.8699: real time    9.9213
    STRESS:  cpu time   12.4638: real time   12.4731
    FORCOR:  cpu time    1.1174: real time    1.1202
    OFIELD:  cpu time    0.0029: real time    0.0029

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

         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)  -10.02090

 E6    (eV) :    -6.8141
 E8    (eV) :    -3.2068
 % E8        : 32.00
    FORVDW:  cpu time    1.1805: real time    1.1815

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   527.36938   527.36938   527.36938
  Ewald    9885.92797 10210.37207  9554.48068  -190.49550   -98.51705  -283.43524
  Hartree 22671.98706 22823.75783 22405.08661   -88.73113  -127.69052  -272.75832
  E(xc)   -3250.20407 -3248.51896 -3250.96704    -1.27975     0.16004     0.05371
  Local  -42300.55049-42741.70274-41710.34222   257.28421   236.14424   562.80894
  n-local -1507.08077 -1500.99548 -1511.06610    -6.05701    -0.44348     0.29393
  augment  1192.49705  1178.68447  1199.52649    11.51666    -0.69791    -0.69474
  Kinetic 12790.36664 12763.09348 12795.79434    16.91602    -9.05286    -7.31692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.80833    -5.86375    -5.77141     0.04408    -0.00378    -0.00167
  -------------------------------------------------------------------------------------
  Total       4.50444     6.19632     4.11074    -0.80241    -0.10131    -1.05031
  in kB       1.51462     2.08351     1.38224    -0.26981    -0.03407    -0.35317
  external pressure =        1.66 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
 -----------------------------------------------------------------------------------------------
   -.745E+02 -.430E+02 -.180E+02   0.798E+02 0.459E+02 0.179E+02   -.529E+01 -.292E+01 0.166E+00
   0.746E+02 0.430E+02 0.181E+02   -.798E+02 -.461E+02 -.179E+02   0.519E+01 0.309E+01 -.160E+00
   0.731E+02 -.319E+02 -.334E+02   -.783E+02 0.327E+02 0.363E+02   0.523E+01 -.858E+00 -.290E+01
   -.738E+02 0.314E+02 0.342E+02   0.791E+02 -.323E+02 -.371E+02   -.523E+01 0.881E+00 0.289E+01
   0.976E+01 0.797E+02 -.342E+02   -.116E+02 -.846E+02 0.371E+02   0.185E+01 0.497E+01 -.289E+01
   -.888E+01 -.792E+02 0.335E+02   0.108E+02 0.841E+02 -.364E+02   -.187E+01 -.496E+01 0.290E+01
   -.102E+02 -.609E+01 0.873E+02   0.121E+02 0.713E+01 -.929E+02   -.191E+01 -.103E+01 0.563E+01
   0.103E+02 0.586E+01 -.872E+02   -.122E+02 -.703E+01 0.928E+02   0.184E+01 0.117E+01 -.563E+01
   -.636E+02 -.482E+02 -.338E+02   0.670E+02 0.523E+02 0.367E+02   -.338E+01 -.409E+01 -.289E+01
   0.647E+02 0.481E+02 0.337E+02   -.680E+02 -.522E+02 -.366E+02   0.339E+01 0.408E+01 0.289E+01
   -.740E+02 -.320E+02 -.337E+02   0.792E+02 0.329E+02 0.366E+02   -.523E+01 -.893E+00 -.288E+01
   0.735E+02 0.308E+02 0.338E+02   -.788E+02 -.317E+02 -.367E+02   0.523E+01 0.867E+00 0.289E+01
   0.626E+02 -.465E+02 -.292E+02   -.660E+02 0.506E+02 0.321E+02   0.342E+01 -.409E+01 -.291E+01
   -.651E+02 0.481E+02 0.363E+02   0.685E+02 -.522E+02 -.392E+02   -.335E+01 0.406E+01 0.292E+01
   0.971E+01 -.594E+01 0.859E+02   -.116E+02 0.702E+01 -.915E+02   0.185E+01 -.107E+01 0.564E+01
   -.911E+01 0.558E+01 -.867E+02   0.110E+02 -.665E+01 0.923E+02   -.185E+01 0.106E+01 -.565E+01
   0.146E+01 0.866E+02 -.182E+02   -.151E+01 -.927E+02 0.181E+02   0.567E-01 0.602E+01 0.155E+00
   0.302E+01 -.811E+02 0.194E+02   -.304E+01 0.872E+02 -.192E+02   0.132E-01 -.607E+01 -.116E+00
   0.690E+02 -.430E+02 -.190E+02   -.742E+02 0.461E+02 0.189E+02   0.521E+01 -.311E+01 0.143E+00
   -.759E+02 0.418E+02 0.181E+02   0.811E+02 -.448E+02 -.179E+02   -.522E+01 0.299E+01 -.154E+00
   -.304E+00 0.107E+02 0.866E+02   0.301E+00 -.129E+02 -.923E+02   0.603E-02 0.214E+01 0.565E+01
   0.242E+00 -.112E+02 -.860E+02   -.242E+00 0.134E+02 0.916E+02   0.204E-02 -.213E+01 -.565E+01
   -.916E+01 0.802E+02 -.367E+02   0.110E+02 -.852E+02 0.396E+02   -.187E+01 0.494E+01 -.289E+01
   0.910E+01 -.773E+02 0.296E+02   -.110E+02 0.823E+02 -.325E+02   0.189E+01 -.501E+01 0.285E+01
   0.892E+01 -.120E+03 -.680E+02   -.630E+01 0.125E+03 0.740E+02   -.261E+01 -.478E+01 -.599E+01
   -.713E+03 -.989E+01 0.295E+01   0.711E+03 0.987E+01 -.295E+01   0.178E+01 0.209E-01 0.721E-03
   0.694E+03 -.324E+01 0.315E+00   -.692E+03 0.328E+01 -.314E+00   -.179E+01 -.366E-01 -.505E-02
   0.420E+00 -.402E+03 0.566E+03   -.439E+00 0.402E+03 -.565E+03   0.228E-01 0.100E+01 -.147E+01
   0.849E+01 0.406E+03 -.586E+03   -.848E+01 -.405E+03 0.585E+03   -.138E-01 -.101E+01 0.147E+01
   -.342E+03 -.604E+03 -.717E+00   0.341E+03 0.602E+03 0.704E+00   0.876E+00 0.157E+01 0.173E-01
   0.365E+03 0.611E+03 -.337E+01   -.364E+03 -.610E+03 0.336E+01   -.939E+00 -.152E+01 0.174E-01
   -.350E+03 -.205E+03 -.573E+03   0.349E+03 0.205E+03 0.572E+03   0.905E+00 0.508E+00 0.147E+01
   0.352E+03 0.200E+03 0.573E+03   -.351E+03 -.200E+03 -.572E+03   -.890E+00 -.530E+00 -.146E+01
   -.355E+03 0.195E+03 0.586E+03   0.355E+03 -.194E+03 -.584E+03   0.886E+00 -.460E+00 -.147E+01
   0.349E+03 -.204E+03 -.565E+03   -.348E+03 0.203E+03 0.564E+03   -.893E+00 0.537E+00 0.147E+01
   -.349E+03 0.602E+03 -.163E+01   0.347E+03 -.599E+03 0.156E+01   0.174E+01 -.290E+01 0.701E-01
   0.235E+03 -.407E+03 -.390E+00   -.237E+03 0.410E+03 0.124E+00   0.161E+01 -.243E+01 0.243E+00
   -.115E+02 0.160E+03 -.914E+02   0.116E+02 -.165E+03 0.919E+02   -.610E-01 0.525E+01 -.474E+00
   -.496E+00 -.161E+03 0.911E+02   0.452E+00 0.167E+03 -.916E+02   0.438E-01 -.529E+01 0.456E+00
   -.267E+01 -.322E+02 0.185E+03   0.267E+01 0.309E+02 -.190E+03   0.409E-02 0.133E+01 0.511E+01
   -.195E+01 0.287E+02 -.184E+03   0.194E+01 -.274E+02 0.189E+03   0.405E-02 -.132E+01 -.512E+01
   -.167E+03 -.666E+02 -.493E+02   0.170E+03 0.699E+02 0.516E+02   -.340E+01 -.330E+01 -.232E+01
   0.169E+03 0.671E+02 0.445E+02   -.173E+03 -.704E+02 -.469E+02   0.342E+01 0.327E+01 0.232E+01
   0.167E+03 -.648E+02 -.453E+02   -.171E+03 0.682E+02 0.477E+02   0.344E+01 -.335E+01 -.230E+01
   -.167E+03 0.700E+02 0.348E+02   0.170E+03 -.734E+02 -.370E+02   -.343E+01 0.333E+01 0.227E+01
   -.243E+02 0.159E+02 0.183E+03   0.232E+02 -.152E+02 -.189E+03   0.112E+01 -.660E+00 0.512E+01
   0.293E+02 -.140E+02 -.185E+03   -.282E+02 0.133E+02 0.190E+03   -.116E+01 0.665E+00 -.510E+01
   0.140E+03 -.113E+03 -.458E+02   -.145E+03 0.115E+03 0.481E+02   0.456E+01 -.130E+01 -.233E+01
   -.140E+03 0.111E+03 0.463E+02   0.145E+03 -.113E+03 -.486E+02   -.455E+01 0.130E+01 0.233E+01
   0.230E+02 0.179E+03 -.353E+02   -.218E+02 -.184E+03 0.376E+02   -.115E+01 0.464E+01 -.228E+01
   -.283E+02 -.177E+03 0.467E+02   0.272E+02 0.182E+03 -.490E+02   0.116E+01 -.460E+01 0.228E+01
   -.264E+02 0.177E+03 -.465E+02   0.253E+02 -.181E+03 0.489E+02   0.115E+01 0.459E+01 -.233E+01
   0.282E+02 -.178E+03 0.458E+02   -.270E+02 0.183E+03 -.481E+02   -.115E+01 -.460E+01 0.233E+01
   0.141E+03 -.790E+02 -.911E+02   -.145E+03 0.816E+02 0.916E+02   0.451E+01 -.264E+01 -.457E+00
   -.133E+03 0.892E+02 0.912E+02   0.137E+03 -.919E+02 -.917E+02   -.453E+01 0.267E+01 0.484E+00
   -.158E+03 -.648E+02 -.915E+02   0.163E+03 0.675E+02 0.920E+02   -.473E+01 -.272E+01 -.541E+00
   0.133E+03 0.108E+03 0.911E+02   -.137E+03 -.110E+03 -.916E+02   0.468E+01 0.267E+01 0.500E+00
   -.142E+03 -.113E+03 -.445E+02   0.147E+03 0.114E+03 0.468E+02   -.454E+01 -.131E+01 -.232E+01
   0.141E+03 0.111E+03 0.489E+02   -.146E+03 -.112E+03 -.512E+02   0.455E+01 0.131E+01 0.231E+01
   0.117E+02 0.414E+02 0.189E+03   -.106E+02 -.407E+02 -.194E+03   -.113E+01 -.692E+00 0.519E+01
   -.400E+02 0.695E+01 -.189E+03   0.389E+02 -.762E+01 0.195E+03   0.113E+01 0.647E+00 -.525E+01
   -.117E+02 0.117E+02 -.939E+02   0.117E+02 -.124E+02 0.941E+02   -.394E-01 0.730E+00 -.205E+00
   -.106E+01 -.934E+01 0.928E+02   0.103E+01 0.101E+02 -.930E+02   0.257E-01 -.772E+00 0.209E+00
   -.169E+01 -.847E+02 0.420E+02   0.168E+01 0.847E+02 -.428E+02   0.145E-01 0.689E-01 0.787E+00
   -.354E+00 0.822E+02 -.408E+02   0.346E+00 -.821E+02 0.416E+02   0.942E-02 -.649E-01 -.795E+00
   -.810E+02 0.356E+02 0.248E+02   0.816E+02 -.352E+02 -.246E+02   -.604E+00 -.416E+00 -.280E+00
   0.830E+02 -.358E+02 -.271E+02   -.836E+02 0.354E+02 0.268E+02   0.597E+00 0.400E+00 0.303E+00
   0.812E+02 0.375E+02 0.257E+02   -.819E+02 -.371E+02 -.254E+02   0.626E+00 -.441E+00 -.285E+00
   -.835E+02 -.294E+02 -.355E+02   0.841E+02 0.290E+02 0.352E+02   -.600E+00 0.416E+00 0.259E+00
   -.714E+02 0.412E+02 0.407E+02   0.713E+02 -.412E+02 -.414E+02   0.399E-01 -.443E-01 0.785E+00
   0.741E+02 -.410E+02 -.419E+02   -.741E+02 0.410E+02 0.427E+02   -.677E-01 0.205E-01 -.775E+00
   0.808E+01 -.900E+02 0.268E+02   -.873E+01 0.903E+02 -.265E+02   0.661E+00 -.313E+00 -.295E+00
   -.860E+01 0.876E+02 -.259E+02   0.924E+01 -.879E+02 0.257E+02   -.657E+00 0.312E+00 0.281E+00
   0.676E+02 0.567E+02 0.353E+02   -.676E+02 -.574E+02 -.350E+02   -.442E-01 0.733E+00 -.294E+00
   -.744E+02 -.505E+02 -.248E+02   0.744E+02 0.512E+02 0.245E+02   0.543E-01 -.713E+00 0.266E+00
   -.717E+02 0.511E+02 0.256E+02   0.717E+02 -.518E+02 -.253E+02   0.517E-01 0.722E+00 -.293E+00
   0.739E+02 -.520E+02 -.268E+02   -.738E+02 0.527E+02 0.265E+02   -.603E-01 -.730E+00 0.293E+00
   0.866E+01 -.175E+01 -.929E+02   -.926E+01 0.211E+01 0.932E+02   0.607E+00 -.370E+00 -.202E+00
   -.395E+01 0.150E+02 0.936E+02   0.458E+01 -.153E+02 -.938E+02   -.648E+00 0.370E+00 0.208E+00
   -.202E+02 0.612E+01 -.939E+02   0.210E+02 -.575E+01 0.941E+02   -.822E+00 -.372E+00 -.204E+00
   0.488E+01 0.209E+02 0.934E+02   -.562E+01 -.214E+02 -.936E+02   0.744E+00 0.485E+00 0.209E+00
   -.104E+02 -.897E+02 0.270E+02   0.111E+02 0.900E+02 -.268E+02   -.636E+00 -.312E+00 -.299E+00
   0.965E+01 0.880E+02 -.252E+02   -.103E+02 -.883E+02 0.250E+02   0.656E+00 0.314E+00 0.267E+00
   0.637E+02 0.567E+02 0.444E+02   -.636E+02 -.567E+02 -.452E+02   -.109E+00 -.179E-02 0.864E+00
   -.813E+02 -.275E+02 -.444E+02   0.813E+02 0.273E+02 0.452E+02   0.397E-01 0.128E+00 -.868E+00
   -.126E+03 -.692E+02 -.862E+02   0.129E+03 0.706E+02 0.861E+02   -.248E+01 -.136E+01 0.122E+00
   0.124E+03 0.740E+02 0.859E+02   -.126E+03 -.755E+02 -.858E+02   0.242E+01 0.141E+01 -.119E+00
   0.119E+03 -.105E+03 -.354E+02   -.121E+03 0.106E+03 0.367E+02   0.243E+01 -.350E+00 -.136E+01
   -.121E+03 0.104E+03 0.376E+02   0.123E+03 -.104E+03 -.390E+02   -.241E+01 0.357E+00 0.134E+01
   -.293E+02 0.157E+03 -.377E+02   0.284E+02 -.159E+03 0.390E+02   0.893E+00 0.227E+01 -.135E+01
   0.320E+02 -.156E+03 0.355E+02   -.311E+02 0.158E+03 -.369E+02   -.908E+00 -.227E+01 0.136E+01
   0.271E+02 0.180E+02 0.165E+03   -.262E+02 -.175E+02 -.168E+03   -.911E+00 -.519E+00 0.260E+01
   -.298E+02 -.140E+02 -.165E+03   0.289E+02 0.134E+02 0.167E+03   0.896E+00 0.571E+00 -.262E+01
   -.150E+03 -.531E+02 -.370E+02   0.151E+03 0.550E+02 0.383E+02   -.154E+01 -.192E+01 -.135E+01
   0.153E+03 0.530E+02 0.359E+02   -.154E+03 -.549E+02 -.373E+02   0.152E+01 0.190E+01 0.135E+01
   -.122E+03 -.106E+03 -.359E+02   0.125E+03 0.106E+03 0.373E+02   -.241E+01 -.373E+00 -.135E+01
   0.121E+03 0.103E+03 0.368E+02   -.123E+03 -.103E+03 -.381E+02   0.241E+01 0.360E+00 0.134E+01
   0.145E+03 -.440E+02 -.256E+02   -.146E+03 0.461E+02 0.271E+02   0.170E+01 -.208E+01 -.146E+01
   -.156E+03 0.578E+02 0.410E+02   0.157E+03 -.596E+02 -.423E+02   -.144E+01 0.186E+01 0.131E+01
   -.295E+02 0.161E+02 0.159E+03   0.286E+02 -.156E+02 -.162E+03   0.883E+00 -.516E+00 0.258E+01
   0.316E+02 -.169E+02 -.161E+03   -.307E+02 0.164E+02 0.164E+03   -.887E+00 0.502E+00 -.259E+01
   -.608E+00 0.147E+03 -.864E+02   0.622E+00 -.150E+03 0.862E+02   -.142E-01 0.270E+01 0.122E+00
   0.481E+01 -.126E+03 0.885E+02   -.485E+01 0.129E+03 -.885E+02   0.365E-01 -.304E+01 -.943E-01
   0.107E+03 -.665E+02 -.886E+02   -.109E+03 0.680E+02 0.885E+02   0.249E+01 -.151E+01 0.105E+00
   -.127E+03 0.737E+02 0.858E+02   0.130E+03 -.751E+02 -.857E+02   -.233E+01 0.135E+01 -.117E+00
   -.127E+01 -.357E+02 0.161E+03   0.127E+01 0.347E+02 -.164E+03   0.918E-02 0.102E+01 0.259E+01
   0.643E+00 0.338E+02 -.160E+03   -.640E+00 -.328E+02 0.162E+03   -.371E-03 -.103E+01 -.261E+01
   0.276E+02 0.163E+03 -.414E+02   -.268E+02 -.166E+03 0.427E+02   -.882E+00 0.218E+01 -.132E+01
   -.345E+02 -.147E+03 0.262E+02   0.335E+02 0.150E+03 -.276E+02   0.933E+00 -.242E+01 0.139E+01
   -.430E+03 0.151E+03 -.113E+03   0.474E+03 -.148E+03 0.114E+03   -.444E+02 -.370E+01 -.431E+00
   0.417E+03 -.155E+03 0.116E+03   -.462E+03 0.151E+03 -.117E+03   0.442E+02 0.375E+01 0.669E+00
   -.419E+03 0.501E+02 -.183E+03   0.464E+03 -.516E+02 0.180E+03   -.441E+02 0.150E+01 0.343E+01
   0.412E+03 -.571E+02 0.186E+03   -.456E+03 0.587E+02 -.183E+03   0.442E+02 -.154E+01 -.349E+01
   0.183E+03 -.187E+03 0.372E+03   -.181E+03 0.215E+03 -.406E+03   -.211E+01 -.281E+02 0.342E+02
   -.179E+03 0.189E+03 -.380E+03   0.177E+03 -.217E+03 0.414E+03   0.198E+01 0.281E+02 -.342E+02
   0.183E+03 -.290E+03 0.308E+03   -.182E+03 0.313E+03 -.346E+03   -.163E+01 -.227E+02 0.381E+02
   -.180E+03 0.296E+03 -.318E+03   0.178E+03 -.319E+03 0.357E+03   0.178E+01 0.229E+02 -.381E+02
   -.253E+03 -.332E+03 0.186E+03   0.277E+03 0.369E+03 -.182E+03   -.239E+02 -.373E+02 -.334E+01
   0.262E+03 0.333E+03 -.187E+03   -.286E+03 -.370E+03 0.183E+03   0.239E+02 0.371E+02 0.329E+01
   -.743E+02 -.256E+03 -.374E+03   0.996E+02 0.269E+03 0.408E+03   -.253E+02 -.127E+02 -.341E+02
   0.748E+02 0.252E+03 0.373E+03   -.100E+03 -.265E+03 -.407E+03   0.253E+02 0.127E+02 0.340E+02
   0.251E+03 0.668E+02 -.359E+03   -.275E+03 -.519E+02 0.393E+03   0.236E+02 -.149E+02 -.345E+02
   -.259E+03 -.668E+02 0.380E+03   0.283E+03 0.517E+02 -.414E+03   -.236E+02 0.150E+02 0.343E+02
   -.157E+03 -.304E+03 -.306E+03   0.178E+03 0.314E+03 0.344E+03   -.205E+02 -.994E+01 -.380E+02
   0.159E+03 0.301E+03 0.304E+03   -.180E+03 -.311E+03 -.342E+03   0.205E+02 0.989E+01 0.380E+02
   -.331E+03 -.271E+03 0.117E+03   0.351E+03 0.311E+03 -.117E+03   -.194E+02 -.399E+02 0.754E+00
   0.348E+03 0.285E+03 -.116E+03   -.367E+03 -.325E+03 0.117E+03   0.192E+02 0.399E+02 -.645E+00
   -.826E+02 0.454E+03 0.114E+03   0.108E+03 -.489E+03 -.115E+03   -.252E+02 0.350E+02 0.541E+00
   0.402E+02 -.416E+03 -.117E+03   -.691E+02 0.452E+03 0.117E+03   0.289E+02 -.366E+02 -.184E+00
   0.343E+03 0.131E+02 -.301E+03   -.362E+03 -.501E+00 0.339E+03   0.188E+02 -.126E+02 -.382E+02
   -.344E+03 -.178E+02 0.308E+03   0.363E+03 0.525E+01 -.347E+03   -.187E+02 0.125E+02 0.381E+02
   -.178E+03 0.402E+03 0.179E+03   0.199E+03 -.439E+03 -.175E+03   -.209E+02 0.373E+02 -.457E+01
   0.129E+03 -.362E+03 -.204E+03   -.148E+03 0.404E+03 0.198E+03   0.194E+02 -.422E+02 0.661E+01
   -.420E+03 -.603E+02 0.187E+03   0.464E+03 0.624E+02 -.183E+03   -.441E+02 -.207E+01 -.330E+01
   0.413E+03 0.531E+02 -.186E+03   -.457E+03 -.551E+02 0.183E+03   0.441E+02 0.202E+01 0.334E+01
   -.419E+03 -.160E+03 0.117E+03   0.463E+03 0.156E+03 -.118E+03   -.441E+02 0.313E+01 0.730E+00
   0.399E+03 0.152E+03 -.118E+03   -.443E+03 -.148E+03 0.119E+03   0.441E+02 -.319E+01 -.855E+00
   0.187E+03 0.290E+03 -.308E+03   -.186E+03 -.312E+03 0.347E+03   -.149E+01 0.225E+02 -.381E+02
   -.184E+03 -.291E+03 0.301E+03   0.182E+03 0.313E+03 -.339E+03   0.151E+01 -.225E+02 0.382E+02
   0.188E+03 0.190E+03 -.378E+03   -.187E+03 -.217E+03 0.413E+03   -.110E+01 0.278E+02 -.343E+02
   -.184E+03 -.184E+03 0.358E+03   0.183E+03 0.212E+03 -.392E+03   0.104E+01 -.279E+02 0.343E+02
   -.256E+03 0.611E+02 -.374E+03   0.279E+03 -.455E+02 0.408E+03   -.237E+02 -.156E+02 -.341E+02
   0.259E+03 -.637E+02 0.374E+03   -.283E+03 0.482E+02 -.408E+03   0.237E+02 0.156E+02 0.341E+02
   -.740E+02 -.436E+03 -.116E+03   0.995E+02 0.472E+03 0.116E+03   -.255E+02 -.363E+02 -.624E+00
   0.836E+02 0.447E+03 0.113E+03   -.109E+03 -.483E+03 -.114E+03   0.254E+02 0.365E+02 0.486E+00
   0.245E+03 -.289E+03 0.206E+03   -.273E+03 0.327E+03 -.199E+03   0.273E+02 -.386E+02 -.659E+01
   -.256E+03 0.353E+03 -.180E+03   0.277E+03 -.389E+03 0.176E+03   -.215E+02 0.369E+02 0.475E+01
   -.155E+03 -.386E+03 -.186E+03   0.176E+03 0.425E+03 0.182E+03   -.207E+02 -.391E+02 0.347E+01
   0.166E+03 0.388E+03 0.183E+03   -.187E+03 -.427E+03 -.180E+03   0.208E+02 0.389E+02 -.339E+01
   -.340E+03 0.122E+02 -.305E+03   0.359E+03 0.578E+00 0.343E+03   -.188E+02 -.128E+02 -.380E+02
   0.342E+03 -.158E+02 0.306E+03   -.361E+03 0.304E+01 -.344E+03   0.188E+02 0.128E+02 0.380E+02
   -.738E+02 0.249E+03 0.380E+03   0.991E+02 -.261E+03 -.414E+03   -.253E+02 0.123E+02 0.342E+02
   0.713E+02 -.253E+03 -.372E+03   -.967E+02 0.265E+03 0.406E+03   0.254E+02 -.123E+02 -.343E+02
   0.339E+03 -.238E+03 0.116E+03   -.356E+03 0.282E+03 -.116E+03   0.177E+02 -.441E+02 0.188E+00
   -.351E+03 0.295E+03 -.113E+03   0.369E+03 -.334E+03 0.113E+03   -.176E+02 0.394E+02 -.189E+00
   -.165E+03 0.303E+03 0.318E+03   0.186E+03 -.313E+03 -.356E+03   -.206E+02 0.990E+01 0.381E+02
   0.159E+03 -.303E+03 -.305E+03   -.179E+03 0.313E+03 0.344E+03   0.205E+02 -.979E+01 -.381E+02
   0.319E+03 -.479E+03 0.479E+02   -.343E+03 0.473E+03 -.792E+02   0.243E+02 0.640E+01 0.313E+02
 -----------------------------------------------------------------------------------------------
   -.328E+02 0.173E+02 -.256E+02   0.796E-12 -.568E-12 -.369E-12   0.328E+02 -.173E+02 0.256E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     11.64421      6.68435      8.16327        -0.002016      0.000450      0.002095
     26.15203     15.06731      7.25872         0.000500      0.003532      0.000315
      7.29382      9.90825      3.59842         0.000053     -0.003024     -0.000287
     30.48925     11.88521     11.82847        -0.000914      0.002723     -0.001458
     12.23886      1.34814      3.59378        -0.002692      0.001215      0.000345
     25.54728     20.44693     11.82210         0.001101     -0.003603     -0.000405
      6.67723      3.81497      0.02281        -0.000914     -0.000639      0.004336
     31.13934     17.93058     15.38809         0.000688      0.002041      0.000639
     14.39164      5.08150      3.59611        -0.003018     -0.000773      0.000874
     23.38192     16.72078     11.82817         0.000486     -0.002845      0.000397
     11.60368      9.92144      3.59257        -0.000341     -0.002593      0.000554
     26.17980     11.89063     11.82557         0.000568      0.002180     -0.000438
      4.49249      5.06720      3.52078        -0.001501      0.003112     -0.004816
     33.28588     16.73375     11.84746        -0.003477      0.000987     -0.001849
     12.23826      3.83729      0.07604        -0.000861     -0.000752      0.000787
     25.54055     17.96419     15.34479         0.001774     -0.002736     -0.002508
      9.43409      2.98404      8.16571        -0.000850      0.003509     -0.001750
     28.27387     18.81887      7.24000        -0.006086      0.004102      0.000977
      7.33798      6.74934      8.17700        -0.002820     -0.000351     -0.002064
     30.46172     15.10759      7.25644        -0.002180      0.004712      0.000061
      9.44760      8.67185      0.07657         0.002820     -0.001981      0.001605
     28.33421     13.12723     15.34768         0.002260      0.000254     -0.001918
      6.65649      1.34291      3.55309        -0.003581      0.000798      0.005445
     31.12851     20.46280     11.90409         0.001400     -0.001522     -0.002153
     22.20790      6.14110      8.33746         0.017201      0.005312      0.023619
     10.75491     10.91406      7.70859        -0.000715     -0.000082     -0.001118
     27.05122     10.89633      7.71306        -0.001488     -0.000469     -0.002278
     18.90470      6.17911     14.36571         0.001093     -0.000640     -0.000794
     18.88700     15.59969      1.06871         0.000818      0.000519     -0.002219
     14.80840      3.82955      7.70977        -0.004383     -0.000005      0.002369
     22.94102     17.95167      7.71323         0.000885     -0.001447      0.002776
     14.81508      8.54968      1.05707         0.002177     -0.004086     -0.000118
     22.96438     13.25399     14.36480         0.002129     -0.003872     -0.000191
     14.82326     13.25542     14.34842         0.000787     -0.000198      0.000723
     22.97370      8.53069      1.05133         0.000803      0.000236     -0.000672
     14.69860     18.14784      7.70275        -0.006148      0.002644     -0.005325
     22.91281      3.91789      7.69857        -0.000100      0.006236      0.003711
      9.49496      8.35590      8.09940        -0.005306     -0.001331      0.000243
     28.31997     13.45548      7.32669        -0.000080      0.002367     -0.004177
      9.45229     10.39851      5.16831        -0.000931     -0.003734     -0.000027
     28.33884     11.40957     10.25315        -0.002094      0.001779     -0.000550
     11.23416      1.52629      1.08609        -0.002705      0.001887     -0.000283
     26.55449     20.26364     14.33609         0.002591     -0.003301     -0.002423
      7.66572      1.51918      1.05261        -0.003808     -0.003327      0.000674
     30.12906     20.25564     14.39315         0.000684      0.000841     -0.003536
     13.72464      2.97165      5.16927        -0.002057      0.001603      0.000338
     24.04095     18.82300     10.25321         0.001361     -0.001216      0.000330
     11.94874      8.95811      1.08234         0.001324     -0.001317      0.000480
     25.83256     12.84789     14.33817         0.002072     -0.000004      0.000238
      5.17054      5.84733      1.02825         0.000319      0.000186      0.001890
     32.63190     15.93355     14.35325         0.004505      0.000931     -0.001807
     13.73309      5.86229      1.08395        -0.000083     -0.000754      0.000825
     24.04320     15.94083     14.33899         0.000570     -0.001759     -0.000179
     11.94826      4.00339      8.09453        -0.000279      0.001420      0.002264
     25.79027     17.76526      7.32454         0.002782      0.005582      0.001022
      6.93148      4.11362      8.09892         0.001778     -0.002681     -0.001706
     30.74869     17.83659      7.31646        -0.000712      0.000457     -0.000454
      6.94940      8.94650      1.08323         0.001722     -0.002272     -0.001579
     30.83794     12.84469     14.33470         0.000218      0.003696     -0.002559
      5.11840      3.01942      5.09653        -0.004728      0.000963      0.000508
     32.58790     18.90615     10.31140         0.004317     -0.002242     -0.000077
      9.49184      6.87032      8.19481        -0.000987      0.006143      0.003132
     28.30796     14.94054      7.23286        -0.003148      0.004047     -0.001842
      9.44908      9.98687      3.73298         0.001628     -0.001598      0.000604
     28.33493     11.81709     11.68908         0.001348      0.001752     -0.003201
     12.16798      2.47944      1.75537        -0.003623     -0.000084      0.001310
     25.61580     19.31725     13.66289         0.002093     -0.001684      0.001974
      6.73101      2.46941      1.71174        -0.003590      0.002648     -0.003561
     31.06489     19.31034     13.72675        -0.000212      0.003140      0.004556
     13.37531      3.17928      3.73288        -0.003775     -0.000567      0.003423
     24.40114     18.61975     11.68799        -0.000409     -0.002998      0.001072
     10.65877      9.29087      1.75517         0.000723     -0.000502     -0.002230
     27.12384     12.51407     13.66617         0.001059      0.001330     -0.000475
      5.52317      4.56154      1.69074        -0.002726      0.004761     -0.002738
     32.27598     17.22050     13.69443         0.001419      0.000623     -0.001144
     13.37689      4.57725      1.75638        -0.001015     -0.000085      0.000644
     24.39974     17.22432     13.66602        -0.001098     -0.001975     -0.000128
     10.66693      4.75837      8.18944        -0.002383     -0.000112      0.000936
     27.07674     17.02054      7.22823        -0.005297      0.001119     -0.002345
      8.25105      4.79558      8.19490        -0.001036      0.000635     -0.000717
     29.49444     17.04184      7.22555        -0.003370      0.005184     -0.001423
      8.23815      9.28437      1.75763         0.000804     -0.002202     -0.002875
     29.54500     12.51161     13.66681         0.000076      0.003416     -0.002435
      5.50962      3.17257      3.66937        -0.005072      0.002964      0.001309
     32.26829     18.63980     11.74053        -0.000858     -0.001293     -0.000027
     10.69311      6.15693      8.19200        -0.000866     -0.001127      0.001053
     27.08698     15.62290      7.23080         0.003826      0.001683     -0.001585
      8.23562      9.75246      3.07640         0.001270     -0.004551      0.000663
     29.54711     12.04487     12.34843         0.003075      0.002461     -0.003445
     12.57149      2.24378      3.07356        -0.003424     -0.000845      0.002746
     25.21120     19.55342     12.34419         0.004805     -0.001739     -0.000240
      6.33394      3.62874      1.03827        -0.003552     -0.000238      0.001622
     31.47029     18.14015     14.37322         0.004906      0.000588     -0.003874
     13.78303      4.34521      3.07524        -0.002205     -0.001289      0.003512
     23.99252     17.45595     12.34792         0.000358     -0.001460     -0.000422
     10.66154      9.75966      3.07316         0.002907     -0.001688      0.000868
     27.12170     12.04776     12.34689         0.002038      0.001269     -0.002167
      5.10592      4.33323      3.00295        -0.002702     -0.001391     -0.000324
     32.67933     17.46578     12.37680         0.004463     -0.003671     -0.004691
     12.57152      3.64437      1.09358        -0.002402     -0.000463      0.000411
     25.20771     18.15555     14.32684         0.003886     -0.002070      0.001211
      9.44716      4.07181      8.19270        -0.000477     -0.004725     -0.002676
     28.27838     17.73134      7.22038        -0.001032      0.003101     -0.000708
      8.27163      6.19252      8.20047        -0.000408     -0.001066     -0.000809
     29.51637     15.64572      7.22950         0.005641     -0.000553     -0.002383
      9.44840      9.05635      1.09428         0.001452     -0.003494     -0.001172
     28.33454     12.74388     14.32940         0.002324      0.002537     -0.000555
      6.32155      2.23552      3.02899        -0.001229     -0.005451      0.001999
     31.46563     19.56367     12.41430         0.001438      0.001624     -0.001414
     10.64705      8.91686      8.04344        -0.001944     -0.000714     -0.000342
     27.16934     12.89033      7.37704         0.001225      0.000252     -0.001533
     10.60553     11.27735      9.70912         0.000154      0.000683     -0.002044
     27.18767     10.53251      5.71572         0.003826     -0.004988      0.000742
     17.48377      4.91645     13.63892         0.002448     -0.002949      0.001549
     20.31024     16.87267      1.78543        -0.002979     -0.000366     -0.000031
     17.47831      7.28302     15.28595        -0.003286      0.000199     -0.000030
     20.31347     14.48754      0.15758         0.000796     -0.002352     -0.002807
     14.42699      3.89658      5.71446        -0.006333     -0.001721      0.001743
     23.33494     17.89699      9.71343        -0.001538     -0.001453     -0.000646
     13.01030      9.15259      1.77660         0.001174     -0.004519      0.000009
     24.77083     12.65321     13.64387         0.002632     -0.000808      0.000704
     23.36094      6.66096      1.73284         0.000280     -0.003411      0.001226
     14.44169     15.11907     13.64893         0.000798     -0.000332      0.000969
     15.05429     10.33270      0.10664         0.001876     -0.004750     -0.001997
     22.72268     11.47094     15.31592         0.000889     -0.001358      0.001216
     16.44866      2.68538      7.37309         0.001391     -0.000510      0.000488
     21.28864     19.08306      8.04506        -0.000250     -0.002394      0.001178
     12.96549     17.16367      7.37315        -0.001921      0.010940     -0.003414
     24.79132      4.85714      8.05641        -0.002852     -0.001000      0.000413
     21.30519      7.85777      0.10475         0.000505      0.001663     -0.003948
     16.48757     13.93541     15.31227         0.000814     -0.001342     -0.000757
     15.02378     18.33581      5.71398        -0.003590      0.005874      0.001974
     22.71248      3.63507      9.82240         0.006844      0.007010     -0.000350
     10.60699     10.54612      5.70880         0.000726     -0.001751     -0.000025
     27.18599     11.26329      9.70892         0.003423      0.002708     -0.001297
     10.59105     12.90697      7.37505        -0.003296     -0.000738      0.000179
     27.22546      8.90722      8.05312        -0.002592     -0.005627      0.000078
     17.46607     14.49745      0.10663         0.001245     -0.001116     -0.000942
     20.32068      7.28870     15.31541        -0.001913     -0.000687      0.003555
     17.46494     16.86511      1.75789         0.001829     -0.001509     -0.002941
     20.33091      4.91084     13.68969         0.003607     -0.000519     -0.004106
     14.43147      6.68513      1.77807        -0.000454     -0.002090     -0.000621
     23.34438     15.11828     13.64471         0.003615     -0.003520      0.000085
     13.01293      4.71720      8.04414        -0.001199     -0.002319      0.001549
     24.72659     17.04963      7.37930         0.000483     -0.000478      0.000101
     23.28567      3.93709      5.58456        -0.003678      0.006824      0.000659
     14.36170     17.98278      9.69242        -0.004884     -0.000422     -0.004153
     15.05604      3.53126      9.70591        -0.001054     -0.005297     -0.000516
     22.70400     18.26313      5.71246        -0.002671      0.000221      0.001122
     16.48005      7.86792      0.10559         0.001319     -0.001721     -0.000769
     21.30022     13.93831     15.31476         0.002427     -0.003811      0.002074
     13.00876     12.65800     13.63403         0.001471      0.002504     -0.002501
     24.77573      9.12978      1.77966         0.001629     -0.002013     -0.003793
     21.17453      2.73837      7.36191        -0.003693      0.006512      0.008538
     16.40493     19.18032      8.03398        -0.001077     -0.000574     -0.003073
     15.07187     11.46522     15.26275         0.000796     -0.001210      0.000753
     22.73349     10.31769      0.11966         0.004307     -0.001483     -0.001398
     21.87693      5.57993      7.60768         0.009110      0.013645      0.022967
 -----------------------------------------------------------------------------------
    total drift:                               -0.003069     -0.000769      0.001786


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1137.76440324 eV

  energy  without entropy=    -1137.76440324  energy(sigma->0) =    -1137.76440324
 


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


    POTLOK:  cpu time    1.0087: real time    1.0091


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


 stress matrix after NEB project (eV)
      4.50444     -0.80241     -1.05031
     -0.80241      6.19632     -0.10131
     -1.05031     -0.10131      4.11074
  FORCES: max atom, RMS     0.029698    0.005407
  FORCE total and by dimension    0.067970    0.023619
  Stress total and by dimension    8.893653    6.196315
 writing wavefunctions
     LOOP+:  cpu time  113.8754: real time  114.1999
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.636   0.049   0.000   0.685
  2        0.636   0.049   0.000   0.685
  3        0.636   0.049   0.000   0.685
  4        0.636   0.049   0.000   0.685
  5        0.636   0.049   0.000   0.685
  6        0.636   0.049   0.000   0.685
  7        0.636   0.049   0.000   0.685
  8        0.636   0.049   0.000   0.685
  9        0.636   0.049   0.000   0.685
 10        0.636   0.049   0.000   0.685
 11        0.636   0.049   0.000   0.685
 12        0.636   0.049   0.000   0.685
 13        0.634   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        0.634   0.049   0.000   0.684
 19        0.636   0.049   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        0.636   0.049   0.000   0.685
 25        0.626   0.116   0.000   0.742
 26        0.475   0.533   8.460   9.468
 27        0.478   0.538   8.463   9.478
 28        0.478   0.538   8.463   9.479
 29        0.476   0.534   8.461   9.472
 30        0.476   0.535   8.461   9.473
 31        0.474   0.532   8.460   9.466
 32        0.473   0.530   8.459   9.462
 33        0.473   0.530   8.459   9.462
 34        0.475   0.533   8.461   9.469
 35        0.476   0.536   8.462   9.474
 36        0.492   0.561   8.396   9.450
 37        0.418   0.583   8.298   9.299
 38        0.863   1.698   0.000   2.561
 39        0.863   1.698   0.000   2.561
 40        0.862   1.695   0.000   2.557
 41        0.862   1.695   0.000   2.557
 42        0.862   1.695   0.000   2.557
 43        0.862   1.695   0.000   2.557
 44        0.863   1.699   0.000   2.561
 45        0.863   1.699   0.000   2.562
 46        0.862   1.695   0.000   2.557
 47        0.862   1.695   0.000   2.557
 48        0.862   1.695   0.000   2.557
 49        0.862   1.695   0.000   2.557
 50        0.863   1.698   0.000   2.561
 51        0.863   1.698   0.000   2.560
 52        0.862   1.695   0.000   2.557
 53        0.862   1.695   0.000   2.557
 54        0.862   1.697   0.000   2.560
 55        0.863   1.698   0.000   2.560
 56        0.864   1.702   0.000   2.566
 57        0.865   1.705   0.000   2.570
 58        0.862   1.695   0.000   2.557
 59        0.862   1.695   0.000   2.557
 60        0.865   1.706   0.000   2.572
 61        0.865   1.704   0.000   2.569
 62        0.868   1.788   0.000   2.655
 63        0.867   1.785   0.000   2.651
 64        0.866   1.781   0.000   2.647
 65        0.866   1.782   0.000   2.648
 66        0.866   1.782   0.000   2.648
 67        0.866   1.781   0.000   2.647
 68        0.867   1.786   0.000   2.653
 69        0.868   1.789   0.000   2.656
 70        0.866   1.782   0.000   2.648
 71        0.866   1.781   0.000   2.647
 72        0.866   1.782   0.000   2.648
 73        0.866   1.781   0.000   2.646
 74        0.868   1.787   0.000   2.655
 75        0.867   1.784   0.000   2.651
 76        0.866   1.781   0.000   2.646
 77        0.866   1.782   0.000   2.648
 78        0.866   1.783   0.000   2.649
 79        0.867   1.786   0.000   2.654
 80        0.867   1.786   0.000   2.653
 81        0.867   1.787   0.000   2.654
 82        0.866   1.781   0.000   2.647
 83        0.866   1.782   0.000   2.648
 84        0.867   1.787   0.000   2.655
 85        0.867   1.787   0.000   2.654
 86        0.876   1.763   0.000   2.639
 87        0.876   1.762   0.000   2.639
 88        0.876   1.761   0.000   2.636
 89        0.876   1.762   0.000   2.638
 90        0.876   1.762   0.000   2.638
 91        0.876   1.760   0.000   2.636
 92        0.876   1.763   0.000   2.639
 93        0.876   1.763   0.000   2.639
 94        0.876   1.761   0.000   2.636
 95        0.876   1.762   0.000   2.638
 96        0.876   1.762   0.000   2.638
 97        0.876   1.761   0.000   2.637
 98        0.878   1.764   0.000   2.643
 99        0.875   1.762   0.000   2.637
100        0.876   1.761   0.000   2.637
101        0.876   1.762   0.000   2.638
102        0.875   1.761   0.000   2.636
103        0.878   1.764   0.000   2.642
104        0.878   1.766   0.000   2.644
105        0.876   1.763   0.000   2.639
106        0.876   1.762   0.000   2.638
107        0.876   1.761   0.000   2.636
108        0.876   1.764   0.000   2.640
109        0.878   1.766   0.000   2.644
110        1.575   3.530   0.000   5.105
111        1.575   3.532   0.000   5.106
112        1.574   3.529   0.000   5.104
113        1.575   3.530   0.000   5.104
114        1.575   3.530   0.000   5.104
115        1.574   3.529   0.000   5.104
116        1.575   3.532   0.000   5.106
117        1.575   3.530   0.000   5.105
118        1.575   3.530   0.000   5.104
119        1.574   3.529   0.000   5.103
120        1.574   3.530   0.000   5.104
121        1.574   3.529   0.000   5.104
122        1.575   3.531   0.000   5.106
123        1.574   3.532   0.000   5.106
124        1.574   3.530   0.000   5.104
125        1.574   3.529   0.000   5.104
126        1.575   3.531   0.000   5.106
127        1.574   3.531   0.000   5.105
128        1.576   3.520   0.000   5.096
129        1.580   3.529   0.000   5.109
130        1.575   3.530   0.000   5.105
131        1.574   3.529   0.000   5.104
132        1.576   3.519   0.000   5.095
133        1.581   3.530   0.000   5.111
134        1.574   3.529   0.000   5.103
135        1.575   3.530   0.000   5.104
136        1.574   3.531   0.000   5.106
137        1.574   3.533   0.000   5.107
138        1.574   3.529   0.000   5.104
139        1.575   3.530   0.000   5.104
140        1.574   3.532   0.000   5.106
141        1.574   3.533   0.000   5.107
142        1.574   3.529   0.000   5.104
143        1.574   3.530   0.000   5.104
144        1.574   3.531   0.000   5.106
145        1.575   3.530   0.000   5.104
146        1.584   3.528   0.000   5.111
147        1.576   3.521   0.000   5.097
148        1.575   3.530   0.000   5.104
149        1.574   3.529   0.000   5.104
150        1.574   3.529   0.000   5.104
151        1.574   3.530   0.000   5.104
152        1.574   3.529   0.000   5.104
153        1.575   3.530   0.000   5.104
154        1.583   3.526   0.000   5.109
155        1.576   3.522   0.000   5.098
156        1.575   3.530   0.000   5.105
157        1.574   3.531   0.000   5.106
158        1.580   3.429   0.000   5.009
------------------------------------------------
tot      161.272 306.455 101.303 569.030
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000  -0.000   0.000   0.000
  2        0.000  -0.000   0.000   0.000
  3        0.000  -0.000   0.000  -0.000
  4       -0.000  -0.000   0.000  -0.000
  5       -0.000  -0.000   0.000  -0.000
  6        0.000  -0.000   0.000  -0.000
  7        0.000  -0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9       -0.000   0.000   0.000   0.000
 10       -0.000   0.000   0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000   0.000  -0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29       -0.000   0.000  -0.000  -0.000
 30        0.000   0.000   0.000   0.000
 31       -0.000   0.000  -0.000  -0.000
 32        0.000  -0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34       -0.000   0.000  -0.000  -0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000  -0.001   0.062   0.061
 37       -0.001  -0.004   0.575   0.570
 38       -0.000  -0.000   0.000  -0.000
 39        0.000   0.000   0.000   0.000
 40       -0.000   0.000   0.000   0.000
 41       -0.000   0.000   0.000   0.000
 42       -0.000   0.000   0.000   0.000
 43       -0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000   0.000   0.000   0.000
 47       -0.000   0.000   0.000   0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51        0.000   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.000
 53       -0.000  -0.000   0.000  -0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 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   0.000   0.000   0.000
 60       -0.000   0.000   0.000  -0.000
 61       -0.000   0.000   0.000  -0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000   0.000   0.000   0.000
 66       -0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.001
 69        0.000   0.000   0.000   0.000
 70       -0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000   0.000   0.000   0.000
 73       -0.000   0.000   0.000   0.000
 74        0.000   0.000   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   0.000
 79        0.000   0.000   0.000   0.000
 80        0.000   0.001   0.000   0.001
 81        0.000   0.001   0.000   0.001
 82        0.000   0.000   0.000   0.000
 83       -0.000   0.000   0.000   0.000
 84        0.000   0.001   0.000   0.002
 85        0.000   0.001   0.000   0.002
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000   0.000   0.000   0.000
 89       -0.000   0.000   0.000   0.000
 90       -0.000   0.000   0.000   0.000
 91       -0.000   0.000   0.000   0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.001   0.000   0.001
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.000   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   0.000   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  -0.000   0.000  -0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000  -0.000   0.000  -0.000
117       -0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000  -0.000   0.000  -0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123       -0.000  -0.000   0.000  -0.000
124        0.000  -0.000   0.000  -0.000
125        0.000   0.000   0.000   0.000
126        0.000   0.000   0.000   0.000
127       -0.000  -0.000   0.000  -0.000
128        0.001   0.005   0.000   0.006
129        0.006   0.061   0.000   0.067
130        0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132        0.001   0.007   0.000   0.009
133        0.007   0.071   0.000   0.078
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136       -0.000  -0.000   0.000  -0.000
137        0.000   0.000   0.000   0.000
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143        0.000  -0.000   0.000  -0.000
144        0.000  -0.000   0.000  -0.000
145       -0.000   0.000   0.000   0.000
146        0.006   0.073   0.000   0.079
147        0.001   0.007   0.000   0.008
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.006   0.063   0.000   0.069
155        0.001   0.005   0.000   0.006
156       -0.000   0.000   0.000   0.000
157        0.000  -0.000   0.000  -0.000
158        0.000  -0.023   0.000  -0.022
------------------------------------------------
tot        0.032   0.274   0.638   0.944
 

 total amount of memory used by VASP on root node   174859. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19890. kBytes
   fftplans  :      18819. kBytes
   grid      :      59870. kBytes
   one-center:        248. kBytes
   wavefun   :      46032. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      215.931
                            User time (sec):      213.289
                          System time (sec):        2.642
                         Elapsed time (sec):      217.757
  
                   Maximum memory used (kb):      432812.
                   Average memory used (kb):           0.
  
                          Minor page faults:       120332
                          Major page faults:            9
                 Voluntary context switches:         5192
