 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.05.28  17:08:35
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Cr_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Cr_pv 02Aug2007               
   VRHFIN =Cr : p6d5s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1647.9177 eV,  121.1185 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cr_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   51.996; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  265.681; ENMIN  =  199.261 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  519.424                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.447    radius for radial grids                                 
   RDEPT  =    1.882    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -5880.4963   2.0000                                         
     2  0  0.50      -667.0865   2.0000                                         
     2  1  1.50      -560.6250   6.0000                                         
     3  0  0.50       -73.9860   2.0000                                         
     3  1  1.50       -45.4378   6.0000                                         
     3  2  2.50        -2.9137   5.0000                                         
     4  0  0.50        -4.0071   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -45.4377911     23  2.000                                             
     1      1.3605826     23  2.000                                             
     2     -2.9136672     23  2.300                                             
     2     -4.2742498     23  2.300                                             
     0     -4.0071320     23  2.300                                             
     0      9.4498803     23  2.300                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  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=           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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Cr_pv 02Aug2007               :
 energy of atom  1       EATOM=-1647.9177
 kinetic energy error for atom=    0.0057 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Cr  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Cr  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.449  0.500  0.500-   2 1.90 135 1.97 109 1.97 111 1.97 133 1.97
   2  0.551  0.500  0.500-   1 1.90 136 1.97 112 1.97 134 1.97 110 1.97
   3  0.450  0.950  0.950-   4 1.90 140 1.97 113 1.97 115 1.97 138 1.97
   4  0.550  0.050  0.050-   3 1.90 114 1.97 137 1.97 116 1.97 139 1.97
   5  0.450  0.950  0.500-   6 1.90 125 1.97 143 1.97 147 1.97 117 1.97
   6  0.550  0.050  0.500-   5 1.90 144 1.97 126 1.97 148 1.97 118 1.97
   7  1.000  0.500  0.050-   8 1.90 119 1.97 149 1.97 123 1.97 141 1.97
   8  0.000  0.500  0.950-   7 1.90 120 1.97 150 1.97 124 1.97 142 1.97
   9  0.450  0.500  0.950-  10 1.90 151 1.97 130 1.97 155 1.97 122 1.97
  10  0.550  0.500  0.050-   9 1.90 152 1.97 129 1.97 156 1.97 121 1.97
  11  1.000  0.050  0.500-  12 1.90 127 1.97 154 1.97 131 1.97 146 1.97
  12  0.000  0.950  0.500-  11 1.90 128 1.97 153 1.97 132 1.97 145 1.97
  13  0.532  0.766  0.527-  85 1.09
  14  0.468  0.234  0.473-  86 1.09
  15  0.468  0.473  0.234-  87 1.09
  16  0.532  0.527  0.766-  88 1.09
  17  0.468  0.995  0.234-  89 1.09
  18  0.532  0.005  0.766-  90 1.09
  19  0.532  0.766  0.005-  91 1.09
  20  0.468  0.234  0.995-  92 1.09
  21  0.239  0.766  0.234-  93 1.09
  22  0.761  0.234  0.766-  94 1.09
  23  0.239  0.473  0.234-  95 1.09
  24  0.761  0.527  0.766-  96 1.09
  25  0.761  0.766  0.234-  97 1.09
  26  0.239  0.234  0.766-  98 1.09
  27  0.239  0.766  0.005-  99 1.09
  28  0.761  0.234  0.995- 100 1.09
  29  0.761  0.995  0.527- 101 1.09
  30  0.239  0.005  0.473- 102 1.09
  31  0.761  0.766  0.527- 103 1.09
  32  0.239  0.234  0.473- 104 1.09
  33  0.239  0.473  0.005- 105 1.09
  34  0.761  0.527  0.995- 106 1.09
  35  0.761  0.995  0.234- 107 1.09
  36  0.239  0.005  0.766- 108 1.09
  37  0.594  0.665  0.524- 136 1.29 109 1.29  61 1.48
  38  0.406  0.335  0.476- 110 1.29 135 1.29  62 1.48
  39  0.406  0.476  0.335- 112 1.29 133 1.29  63 1.48
  40  0.594  0.524  0.665- 134 1.29 111 1.29  64 1.48
  41  0.406  0.929  0.071- 138 1.29 114 1.29  65 1.48
  42  0.594  0.071  0.929- 113 1.29 137 1.29  66 1.48
  43  0.594  0.929  0.071- 115 1.29 139 1.29  67 1.48
  44  0.406  0.071  0.929- 116 1.29 140 1.29  68 1.48
  45  0.406  0.929  0.335- 148 1.29 117 1.29  69 1.48
  46  0.594  0.071  0.665- 147 1.29 118 1.29  70 1.48
  47  0.141  0.476  0.071- 150 1.29 119 1.29  71 1.48
  48  0.859  0.524  0.929- 120 1.29 149 1.29  72 1.48
  49  0.594  0.665  0.071- 155 1.29 121 1.29  73 1.48
  50  0.406  0.335  0.929- 156 1.29 122 1.29  74 1.48
  51  0.141  0.665  0.071- 124 1.29 141 1.29  75 1.48
  52  0.859  0.335  0.929- 123 1.29 142 1.29  76 1.48
  53  0.594  0.929  0.524- 143 1.29 126 1.29  77 1.48
  54  0.406  0.071  0.476- 144 1.29 125 1.29  78 1.48
  55  0.859  0.929  0.524- 128 1.29 154 1.29  79 1.48
  56  0.141  0.071  0.476- 153 1.29 127 1.29  80 1.48
  57  0.406  0.476  0.071- 152 1.29 130 1.29  81 1.48
  58  0.594  0.524  0.929- 151 1.29 129 1.29  82 1.48
  59  0.859  0.929  0.335- 131 1.29 145 1.29  83 1.48
  60  0.141  0.071  0.665- 132 1.29 146 1.29  84 1.48
  61  0.643  0.757  0.529- 103 1.40  85 1.40  37 1.48
  62  0.357  0.243  0.471- 104 1.40  86 1.40  38 1.48
  63  0.357  0.471  0.243-  87 1.40  95 1.40  39 1.48
  64  0.643  0.529  0.757-  88 1.40  96 1.40  40 1.48
  65  0.357  0.886  0.114-  99 1.40  89 1.40  41 1.48
  66  0.643  0.114  0.886-  90 1.40 100 1.40  42 1.48
  67  0.643  0.886  0.114-  91 1.40 107 1.40  43 1.48
  68  0.357  0.114  0.886- 108 1.40  92 1.40  44 1.48
  69  0.357  0.886  0.243-  89 1.40  93 1.40  45 1.48
  70  0.643  0.114  0.757-  90 1.40  94 1.40  46 1.48
  71  0.229  0.471  0.114- 105 1.40  95 1.40  47 1.48
  72  0.771  0.529  0.886- 106 1.40  96 1.40  48 1.48
  73  0.643  0.757  0.114-  91 1.40  97 1.40  49 1.48
  74  0.357  0.243  0.886-  92 1.40  98 1.40  50 1.48
  75  0.229  0.757  0.114-  99 1.40  93 1.40  51 1.48
  76  0.771  0.243  0.886- 100 1.40  94 1.40  52 1.48
  77  0.643  0.886  0.529- 101 1.40  85 1.40  53 1.48
  78  0.357  0.114  0.471- 102 1.40  86 1.40  54 1.48
  79  0.771  0.886  0.529- 103 1.40 101 1.40  55 1.48
  80  0.229  0.114  0.471- 102 1.40 104 1.40  56 1.48
  81  0.357  0.471  0.114- 105 1.40  87 1.40  57 1.48
  82  0.643  0.529  0.886-  88 1.40 106 1.40  58 1.48
  83  0.771  0.886  0.243- 107 1.40  97 1.40  59 1.48
  84  0.229  0.114  0.757- 108 1.40  98 1.40  60 1.48
  85  0.600  0.800  0.529-  13 1.09  77 1.40  61 1.40
  86  0.400  0.200  0.471-  14 1.09  62 1.40  78 1.40
  87  0.400  0.471  0.200-  15 1.09  63 1.40  81 1.40
  88  0.600  0.529  0.800-  16 1.09  64 1.40  82 1.40
  89  0.400  0.929  0.200-  17 1.09  69 1.40  65 1.40
  90  0.600  0.071  0.800-  18 1.09  70 1.40  66 1.40
  91  0.600  0.800  0.071-  19 1.09  73 1.40  67 1.40
  92  0.400  0.200  0.929-  20 1.09  74 1.40  68 1.40
  93  0.271  0.800  0.200-  21 1.09  75 1.40  69 1.40
  94  0.729  0.200  0.800-  22 1.09  76 1.40  70 1.40
  95  0.271  0.471  0.200-  23 1.09  71 1.40  63 1.40
  96  0.729  0.529  0.800-  24 1.09  64 1.40  72 1.40
  97  0.729  0.800  0.200-  25 1.09  83 1.40  73 1.40
  98  0.271  0.200  0.800-  26 1.09  84 1.40  74 1.40
  99  0.271  0.800  0.071-  27 1.09  75 1.40  65 1.40
 100  0.729  0.200  0.929-  28 1.09  76 1.40  66 1.40
 101  0.729  0.929  0.529-  29 1.09  77 1.40  79 1.40
 102  0.271  0.071  0.471-  30 1.09  78 1.40  80 1.40
 103  0.729  0.800  0.529-  31 1.09  79 1.40  61 1.40
 104  0.271  0.200  0.471-  32 1.09  62 1.40  80 1.40
 105  0.271  0.471  0.071-  33 1.09  81 1.40  71 1.40
 106  0.729  0.529  0.929-  34 1.09  72 1.40  82 1.40
 107  0.729  0.929  0.200-  35 1.09  83 1.40  67 1.40
 108  0.271  0.071  0.800-  36 1.09  84 1.40  68 1.40
 109  0.513  0.625  0.520-  37 1.29   1 1.97
 110  0.487  0.375  0.480-  38 1.29   2 1.97
 111  0.513  0.520  0.625-  40 1.29   1 1.97
 112  0.487  0.480  0.375-  39 1.29   2 1.97
 113  0.513  0.993  0.888-  42 1.29   3 1.97
 114  0.487  0.007  0.112-  41 1.29   4 1.97
 115  0.513  0.888  0.993-  43 1.29   3 1.97
 116  0.487  0.112  0.007-  44 1.29   4 1.97
 117  0.368  0.888  0.375-  45 1.29   5 1.97
 118  0.632  0.112  0.625-  46 1.29   6 1.97
 119  0.105  0.480  0.112-  47 1.29   7 1.97
 120  0.895  0.520  0.888-  48 1.29   8 1.97
 121  0.632  0.625  0.112-  49 1.29  10 1.97
 122  0.368  0.375  0.888-  50 1.29   9 1.97
 123  0.895  0.375  0.007-  52 1.29   7 1.97
 124  0.105  0.625  0.993-  51 1.29   8 1.97
 125  0.368  0.993  0.480-  54 1.29   5 1.97
 126  0.632  0.007  0.520-  53 1.29   6 1.97
 127  0.105  0.112  0.480-  56 1.29  11 1.97
 128  0.895  0.888  0.520-  55 1.29  12 1.97
 129  0.632  0.520  0.007-  58 1.29  10 1.97
 130  0.368  0.480  0.993-  57 1.29   9 1.97
 131  0.895  0.007  0.375-  59 1.29  11 1.97
 132  0.105  0.993  0.625-  60 1.29  12 1.97
 133  0.368  0.480  0.375-  39 1.29   1 1.97
 134  0.632  0.520  0.625-  40 1.29   2 1.97
 135  0.368  0.375  0.480-  38 1.29   1 1.97
 136  0.632  0.625  0.520-  37 1.29   2 1.97
 137  0.632  0.112  0.007-  42 1.29   4 1.97
 138  0.368  0.888  0.993-  41 1.29   3 1.97
 139  0.632  0.007  0.112-  43 1.29   4 1.97
 140  0.368  0.993  0.888-  44 1.29   3 1.97
 141  0.105  0.625  0.112-  51 1.29   7 1.97
 142  0.895  0.375  0.888-  52 1.29   8 1.97
 143  0.513  0.888  0.520-  53 1.29   5 1.97
 144  0.487  0.112  0.480-  54 1.29   6 1.97
 145  0.895  0.888  0.375-  59 1.29  12 1.97
 146  0.105  0.112  0.625-  60 1.29  11 1.97
 147  0.513  0.993  0.625-  46 1.29   5 1.97
 148  0.487  0.007  0.375-  45 1.29   6 1.97
 149  0.895  0.520  0.007-  48 1.29   7 1.97
 150  0.105  0.480  0.993-  47 1.29   8 1.97
 151  0.513  0.520  0.888-  58 1.29   9 1.97
 152  0.487  0.480  0.112-  57 1.29  10 1.97
 153  0.105  0.993  0.480-  56 1.29  12 1.97
 154  0.895  0.007  0.520-  55 1.29  11 1.97
 155  0.513  0.625  0.993-  49 1.29   9 1.97
 156  0.487  0.375  0.007-  50 1.29  10 1.97
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    460
   number of dos      NEDOS =    301   number of ions     NIONS =    156
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  20336
   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 =              12  24  72  48
 NGX,Y,Z   is equivalent  to a cutoff of  12.34, 12.34, 12.34 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.69, 24.69, 24.69 a.u.


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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      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.  35.06 35.06 35.06*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.812E-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 =  52.00  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     744.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      30.39       205.09
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.883028  1.668681 10.608983  0.779738
  Thomas-Fermi vector in A             =   2.003739
 
 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           88
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     4741.05
      direct lattice vectors                 reciprocal lattice vectors
    16.329276948 -0.000015895  9.427863063     0.061236909  0.043294960  0.000004905
     0.000461942  0.001483050-18.856356112     0.030617432  0.021643040 -0.053030063
   -10.885633794 15.396770510 -0.001079299    -0.000002886  0.064946645  0.000005108

  length of vectors
    18.855500194 18.856356176 18.856234152     0.074996084  0.064946408  0.064946645


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4741.05
      direct lattice vectors                 reciprocal lattice vectors
    16.329276948 -0.000015895  9.427863063     0.061236909  0.043294960  0.000004905
     0.000461942  0.001483050-18.856356112     0.030617432  0.021643040 -0.053030063
   -10.885633794 15.396770510 -0.001079299    -0.000002886  0.064946645  0.000005108

  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) 
   0.44949015  0.49999967  0.49999937
   0.55051043  0.50000367  0.50000013
   0.44953850  0.94954096  0.94953932
   0.55045285  0.05045406  0.05045369
   0.44950231  0.94950352  0.50001648
   0.55049215  0.05049464  0.49998302
   0.99998430  0.49998369  0.05049789
   0.00001441  0.50001766  0.94950616
   0.44950687  0.50001784  0.94950403
   0.55049642  0.49998580  0.05049677
   0.99998468  0.05049539  0.49998284
   0.00001529  0.94950447  0.50001666
   0.53230308  0.76615713  0.52709639
   0.46769638  0.23384354  0.47290051
   0.46769598  0.47290480  0.23384359
   0.53230853  0.52710104  0.76615721
   0.46764199  0.99475488  0.23386282
   0.53236357  0.00524406  0.76613863
   0.53235758  0.76613417  0.00524345
   0.46764091  0.23386336  0.99475475
   0.23902450  0.76610973  0.23389370
   0.76097388  0.23389305  0.76610710
   0.23905399  0.47290398  0.23384465
   0.76094929  0.52709966  0.76615615
   0.76097679  0.76610944  0.23389034
   0.23902553  0.23389477  0.76611176
   0.23901869  0.76613688  0.00524510
   0.76097970  0.23386060  0.99475570
   0.76094502  0.99479329  0.52709669
   0.23905538  0.00520784  0.47290346
   0.76094576  0.76615511  0.52709728
   0.23905778  0.23384707  0.47290482
   0.23905449  0.47290565  0.00520645
   0.76094591  0.52709867  0.99479371
   0.76097267  0.99475124  0.23385988
   0.23902121  0.00524769  0.76613508
   0.59436106  0.66505901  0.52366392
   0.40564294  0.33494181  0.47633429
   0.40564106  0.47633524  0.33494102
   0.59436712  0.52367032  0.66505978
   0.40562504  0.92930314  0.07069068
   0.59436692  0.07069165  0.92930232
   0.59436243  0.92929998  0.07069023
   0.40562946  0.07069532  0.92930083
   0.40560596  0.92927371  0.33495260
   0.59439156  0.07072546  0.66504690
   0.14139530  0.47633695  0.07069897
   0.85860665  0.52366814  0.92930443
   0.59439711  0.66504834  0.07072737
   0.40561086  0.33495393  0.92927862
   0.14137945  0.66504788  0.07072821
   0.85861963  0.33495259  0.92927454
   0.59436154  0.92930224  0.52366574
   0.40563328  0.07069451  0.47633246
   0.85860594  0.92929959  0.52366666
   0.14139594  0.07069433  0.47633479
   0.40564006  0.47633767  0.07069859
   0.59436730  0.52366801  0.92930740
   0.85861812  0.92927034  0.33495177
   0.14138063  0.07072678  0.66504774
   0.64285320  0.75715909  0.52854963
   0.35714843  0.24284107  0.47145052
   0.35714660  0.47145202  0.24283966
   0.64285607  0.52855078  0.75716114
   0.35712318  0.88569207  0.11430593
   0.64287488  0.11430630  0.88569163
   0.64287246  0.88569022  0.11430492
   0.35712394  0.11430680  0.88569198
   0.35710923  0.88566289  0.24284068
   0.64289135  0.11433728  0.75715882
   0.22861395  0.47145151  0.11430738
   0.77138750  0.52855015  0.88569342
   0.64289078  0.75715863  0.11433614
   0.35711067  0.24284303  0.88566466
   0.22860505  0.75715974  0.11433831
   0.77139621  0.24284077  0.88566314
   0.64285400  0.88569281  0.52854894
   0.35714658  0.11430736  0.47145056
   0.77138642  0.88569207  0.52854907
   0.22861214  0.11430656  0.47145108
   0.35714550  0.47145352  0.11430621
   0.64285404  0.52854930  0.88569264
   0.77139276  0.88566174  0.24283981
   0.22860598  0.11433962  0.75715969
   0.59992352  0.79996348  0.52856884
   0.40007558  0.20003647  0.47142936
   0.40007362  0.47143114  0.20003527
   0.59992818  0.52857282  0.79996423
   0.40002857  0.92861572  0.20003670
   0.59997288  0.07138276  0.79996410
   0.59997037  0.79996216  0.07138141
   0.40003039  0.20003809  0.92861744
   0.27136835  0.79992696  0.20007364
   0.72863083  0.20007356  0.79992651
   0.27139369  0.47143237  0.20003709
   0.72860941  0.52857171  0.79996436
   0.72863133  0.79992764  0.20007217
   0.27136907  0.20007455  0.79992798
   0.27137312  0.79996323  0.07138367
   0.72862587  0.20003455  0.92861714
   0.72860727  0.92864491  0.52857087
   0.27139374  0.07135547  0.47142928
   0.72860623  0.79996523  0.52857027
   0.27139713  0.20003844  0.47143248
   0.27139326  0.47143209  0.07135491
   0.72860942  0.52857230  0.92864589
   0.72862257  0.92861515  0.20003509
   0.27137635  0.07138684  0.79996376
   0.51342068  0.62541396  0.52024875
   0.48657993  0.37458357  0.47974620
   0.51342807  0.52025717  0.62541600
   0.48657856  0.47974973  0.37458156
   0.51343322  0.99318180  0.88803852
   0.48655910  0.00681477  0.11195319
   0.51343090  0.88803871  0.99318108
   0.48656229  0.11195563  0.00681193
   0.36772870  0.88798978  0.37460511
   0.63226341  0.11200668  0.62539179
   0.10515699  0.47974247  0.11198973
   0.89484573  0.52026248  0.88801756
   0.63227439  0.62539737  0.11201392
   0.36773975  0.37460958  0.88799858
   0.89482631  0.37456508  0.00678965
   0.10516898  0.62543350  0.99321569
   0.36775356  0.99317452  0.47975145
   0.63223967  0.00682303  0.52024806
   0.10515355  0.11198057  0.47973993
   0.89484177  0.88800901  0.52026087
   0.63225006  0.52025055  0.00682796
   0.36776342  0.47975554  0.99317804
   0.89482968  0.00678431  0.37456843
   0.10517419  0.99321272  0.62543692
   0.36775578  0.47974576  0.37458338
   0.63225144  0.52025720  0.62541872
   0.36776021  0.37458537  0.47974803
   0.63224736  0.62542041  0.52025277
   0.63220639  0.11195418  0.00681403
   0.36778190  0.88803984  0.99317898
   0.63220399  0.00681159  0.11195464
   0.36778667  0.99318308  0.88803642
   0.10513599  0.62539479  0.11201402
   0.89486409  0.37460831  0.88799392
   0.51342799  0.88801236  0.52025983
   0.48656535  0.11198207  0.47973708
   0.89486090  0.88798608  0.37460306
   0.10513377  0.11200636  0.62539125
   0.51347146  0.99321170  0.62543409
   0.48652430  0.00678658  0.37456736
   0.89482885  0.52024879  0.00682628
   0.10516951  0.47975397  0.99317907
   0.51343515  0.52026159  0.88802042
   0.48657279  0.47974384  0.11199012
   0.10517373  0.99317469  0.47975247
   0.89483305  0.00682062  0.52024898
   0.51347937  0.62543214  0.99321417
   0.48653149  0.37456680  0.00679248
 
 position of ions in cartesian coordinates  (Angst):
   1.89727000  7.69911000 -5.19098000
   3.54685000  7.69912000 -4.23865000
  -2.99526000 14.62124000-13.66772000
   8.43930000  0.77689000  4.23816000
   1.89749000  7.70004000-13.66687000
   3.54653000  7.69819000  4.23728000
  15.77955000  0.77823000 -0.00021000
 -10.33551000 14.62007000 -9.42940000
  -2.99560000 14.62003000 -5.19165000
   8.43975000  0.77822000 -4.23796000
  10.88642000  7.69818000  8.47502000
  -5.44231000  7.70005000-17.90459000
   2.95470000  8.11671000 -9.42902000
   2.48943000  7.28148000 -0.00057000
   5.09182000  3.60113000 -4.50814000
   0.35235000 11.79712000 -4.92150000
   5.09097000  3.60220000-14.34884000
   0.35321000 11.79606000  4.91934000
   8.63629000  0.08186000 -9.42751000
  -3.19219000 15.31635000 -0.00203000
   1.35737000  3.60234000-12.19280000
   4.08670000 11.79591000  2.76316000
   1.35825000  3.60115000 -6.66373000
   4.08590000 11.79710000 -2.76588000
   9.88051000  3.60228000 -7.27190000
  -4.43639000 11.79599000 -2.15773000
   3.84626000  0.08189000-12.19312000
   1.59781000 15.31636000  2.76358000
   6.68836000  8.11705000-11.58466000
  -1.24425000  7.28119000  2.15507000
   6.68826000  8.11672000 -7.27337000
  -1.24412000  7.28155000 -2.15621000
   3.84713000  0.08086000 -6.66351000
   1.59698000 15.31738000 -2.76614000
   9.88088000  3.60215000-11.58329000
  -4.43682000 11.79601000  2.15368000
   4.00538000  8.06371000 -6.93760000
   1.43881000  7.33450000 -2.49195000
   2.97800000  5.15771000 -5.15798000
   2.46623000 10.24054000 -4.27162000
   5.85448000  1.08978000-13.69917000
  -0.41043000 14.30835000  4.26962000
   8.93643000  1.08977000-11.91972000
  -3.49236000 14.30833000  2.49016000
   2.97751000  5.15856000-13.69908000
   2.46656000 10.23967000  4.26950000
   1.53950000  1.08924000 -7.64900000
   3.90460000 14.30905000 -1.78065000
   8.93647000  1.08995000 -6.93657000
  -3.49230000 14.30838000 -2.49297000
   1.53901000  1.08997000-11.20755000
   3.90505000 14.30831000  1.77796000
   4.00549000  8.06413000-11.92026000
   1.43855000  7.33408000  2.49070000
   8.32040000  8.06414000 -9.42895000
  -2.87628000  7.33412000 -0.00049000
   5.85443000  1.08923000 -5.15775000
  -0.41027000 14.30910000 -4.27186000
  10.37488000  5.15854000 -9.42808000
  -4.93079000 10.23969000 -0.00145000
   4.74408000  8.13907000 -8.21710000
   0.70005000  7.25917000 -1.21246000
   3.18870000  3.73964000 -5.52300000
   2.25544000 11.65861000 -3.90660000
   4.58768000  1.76125000-13.33414000
   0.85642000 13.63695000  3.90458000
   9.25377000  1.76123000-10.64010000
  -3.80969000 13.63696000  1.21055000
   3.18827000  3.74027000-13.33386000
   2.25585000 11.65796000  3.90429000
   2.48901000  1.76066000 -6.73464000
   2.95511000 13.63759000 -2.69495000
   9.25367000  1.76152000 -8.21629000
  -3.80955000 13.63673000 -1.21330000
   2.48866000  1.76156000-12.12214000
   2.95545000 13.63670000  2.69257000
   4.74416000  8.13925000-10.64077000
   0.69996000  7.25898000  1.21120000
   6.84300000  8.13925000 -9.42897000
  -1.39892000  7.25899000 -0.00059000
   4.58785000  1.76064000 -5.52290000
   0.85626000 13.63758000 -3.90673000
   9.95323000  3.74025000 -9.42803000
  -4.50914000 11.65798000 -0.00158000
   4.04288000  8.13943000 -9.42897000
   1.40123000  7.25878000 -0.00061000
   4.35562000  3.08059000 -5.11785000
   1.08852000 12.31764000 -4.31178000
   4.35508000  3.08129000-13.73911000
   1.08904000 12.31696000  4.30958000
   9.02042000  1.10022000 -9.42801000
  -3.57629000 14.29800000 -0.00156000
   2.25369000  3.08167000-12.52550000
   3.19040000 12.31657000  3.09591000
   2.25435000  3.08062000 -6.33105000
   3.18979000 12.31764000 -3.09857000
   9.72048000  3.08164000 -8.21450000
  -4.27637000 12.31660000 -1.21511000
   3.65464000  1.10026000-12.52600000
   1.78944000 14.29799000  3.09646000
   6.14423000  8.13965000-10.64222000
  -0.70011000  7.25859000  1.21265000
   6.14416000  8.13945000 -8.21580000
  -0.70003000  7.25883000 -1.21381000
   3.65513000  1.09933000 -6.33091000
   1.78901000 14.29892000 -3.09872000
   9.72080000  3.08126000-10.64116000
  -4.27670000 12.31696000  1.21154000
   2.72084000  8.01107000 -6.95313000
   2.72333000  7.38709000 -2.47639000
   1.57610000  9.63015000 -4.97030000
   3.86814000  5.76805000 -4.45934000
  -1.28241000 13.67439000-13.88817000
   6.72648000  1.72372000  4.45859000
  -2.42704000 15.29309000-11.90569000
   7.87111000  0.10504000  2.47616000
   1.92734000  5.76902000-13.27776000
   3.51667000  9.62917000  3.84818000
   0.49828000  1.72499000 -8.05491000
   4.94579000 13.67336000 -1.37473000
   9.10553000  1.72557000 -5.83184000
  -3.66133000 13.67286000 -3.59773000
  14.53813000  0.10508000  1.37336000
  -9.09416000 15.29324000-10.80295000
   0.78321000  7.38809000-15.26104000
   4.66079000  8.01014000  5.83145000
  -3.50514000  7.38661000 -1.12069000
   8.94916000  8.01164000 -8.30873000
  10.25010000  0.10589000 -3.84927000
  -4.80584000 15.29244000 -5.58029000
  10.53451000  5.76714000  8.30800000
  -5.09040000  9.63118000-17.73748000
   1.92783000  5.76808000 -5.57951000
   3.51637000  9.63019000 -3.85005000
   0.78307000  7.38712000 -3.59664000
   4.66115000  8.01113000 -5.83297000
  10.24935000  0.10507000  3.84930000
  -4.80536000 15.29306000-13.27887000
   9.10474000  1.72374000  5.83177000
  -3.66069000 13.67436000-15.26133000
   0.49774000  1.72558000-10.80158000
   4.94628000 13.67278000  1.37195000
   2.72096000  8.01163000-11.90471000
   2.72307000  7.38656000  2.47518000
  10.53505000  5.76898000 -8.30796000
  -5.09097000  9.62917000 -1.12152000
   1.57683000  9.63113000-13.88809000
   3.86719000  5.76713000  4.45851000
  14.53784000  0.10586000 -1.37368000
  -9.09382000 15.29246000 -8.05596000
  -1.28240000 13.67341000 -4.97060000
   6.72652000  1.72499000 -4.45900000
  -3.50454000  7.38811000-17.73661000
   8.94874000  8.01015000  8.30719000
  -2.42673000 15.29321000 -6.95343000
   7.87094000  0.10513000 -2.47602000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   63793

 maximum and minimum number of plane-waves per node :      6382     6376

 maximum number of plane-waves:     63793
 maximum index in each direction: 
   IXMAX=   29   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

 NGX is ok and might be reduce to 130
 WARNING: aliasing errors must be expected set NGY to 142 to avoid them
 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   136809. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19630. kBytes
   fftplans  :      13655. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      28548. kBytes
 
     INWAV:  cpu time    3.6961: real time    3.7022
 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          689 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.106
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0096: real time    0.0106


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


    POTLOK:  cpu time    0.7437: real time    0.7471
    SETDIJ:  cpu time    0.0384: real time    0.0494
    TRIAL :  cpu time    6.8501: real time    6.8772
    CORREC:  cpu time    3.2675: real time    3.2722
    CHARGE:  cpu time    0.9305: real time    0.9309
    --------------------------------------------
      LOOP:  cpu time   11.8438: real time   11.8913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1202827E+04  (-0.9854311E-08)
 number of electron     744.0000041 magnetization       0.0000000
 augmentation part      109.7942996 magnetization      -0.0001070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       579.70315820
  Ewald energy   TEWEN  =     36734.18182002
  -Hartree energ DENC   =    -81548.50072883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3076.53810292
  PAW double counting   =     73204.64562131   -73943.18666958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10728.74348868
  atomic energy  EATOM  =     51422.53516965
  ---------------------------------------------------
  free energy    TOTEN  =     -1202.82701500 eV

  energy without entropy =    -1202.82701500  energy(sigma->0) =    -1202.82701500


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




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


    POTLOK:  cpu time    0.7355: real time    0.7357
    SETDIJ:  cpu time    0.0313: real time    0.0312
    TRIAL :  cpu time    6.9241: real time    6.9348
    CORREC:  cpu time   12.8740: real time   12.8931
    CHARGE:  cpu time    0.9234: real time    0.9238
    --------------------------------------------
      LOOP:  cpu time   21.4891: real time   21.5202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9225914E-08  (-0.6042676E-10)
 number of electron     744.0000041 magnetization       0.0000000
 augmentation part      109.7943972 magnetization      -0.0001122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       579.70315820
  Ewald energy   TEWEN  =     36734.18182002
  -Hartree energ DENC   =    -81548.50133696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3076.53814940
  PAW double counting   =     73204.69326686   -73943.23434633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10728.74289585
  atomic energy  EATOM  =     51422.53516965
  ---------------------------------------------------
  free energy    TOTEN  =     -1202.82701501 eV

  energy without entropy =    -1202.82701501  energy(sigma->0) =    -1202.82701501


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


  average scaling for gradient   0.9794


 average (electrostatic) potential at core
  the test charge radii are     1.0025  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -78.8664       2 -78.8662       3 -78.8682       4 -78.8681       5 -78.8663
       6 -78.8662       7 -78.8662       8 -78.8662       9 -78.8664      10 -78.8661
      11 -78.8664      12 -78.8663      13 -40.2907      14 -40.2906      15 -40.2906
      16 -40.2908      17 -40.2906      18 -40.2908      19 -40.2907      20 -40.2908
      21 -40.2894      22 -40.2895      23 -40.2909      24 -40.2908      25 -40.2895
      26 -40.2896      27 -40.2907      28 -40.2907      29 -40.2905      30 -40.2905
      31 -40.2904      32 -40.2907      33 -40.2904      34 -40.2904      35 -40.2909
      36 -40.2905      37 -59.9126      38 -59.9126      39 -59.9126      40 -59.9126
      41 -59.9123      42 -59.9123      43 -59.9123      44 -59.9123      45 -59.9125
      46 -59.9125      47 -59.9125      48 -59.9124      49 -59.9125      50 -59.9125
      51 -59.9125      52 -59.9125      53 -59.9125      54 -59.9125      55 -59.9126
      56 -59.9125      57 -59.9125      58 -59.9125      59 -59.9126      60 -59.9126
      61 -57.5573      62 -57.5574      63 -57.5572      64 -57.5573      65 -57.5582
      66 -57.5582      67 -57.5582      68 -57.5582      69 -57.5571      70 -57.5571
      71 -57.5571      72 -57.5571      73 -57.5571      74 -57.5572      75 -57.5571
      76 -57.5571      77 -57.5571      78 -57.5571      79 -57.5572      80 -57.5572
      81 -57.5571      82 -57.5571      83 -57.5572      84 -57.5572      85 -57.3721
      86 -57.3721      87 -57.3721      88 -57.3721      89 -57.3720      90 -57.3719
      91 -57.3719      92 -57.3719      93 -57.3723      94 -57.3723      95 -57.3721
      96 -57.3721      97 -57.3724      98 -57.3726      99 -57.3720     100 -57.3720
     101 -57.3722     102 -57.3722     103 -57.3721     104 -57.3723     105 -57.3720
     106 -57.3719     107 -57.3720     108 -57.3720     109 -78.8601     110 -78.8602
     111 -78.8601     112 -78.8603     113 -78.8604     114 -78.8603     115 -78.8605
     116 -78.8604     117 -78.8598     118 -78.8601     119 -78.8602     120 -78.8606
     121 -78.8599     122 -78.8601     123 -78.8602     124 -78.8606     125 -78.8604
     126 -78.8603     127 -78.8603     128 -78.8605     129 -78.8603     130 -78.8604
     131 -78.8605     132 -78.8604     133 -78.8600     134 -78.8601     135 -78.8600
     136 -78.8602     137 -78.8602     138 -78.8604     139 -78.8601     140 -78.8602
     141 -78.8597     142 -78.8602     143 -78.8603     144 -78.8604     145 -78.8600
     146 -78.8601     147 -78.8604     148 -78.8606     149 -78.8601     150 -78.8605
     151 -78.8606     152 -78.8604     153 -78.8605     154 -78.8604     155 -78.8606
     156 -78.8603
 
 
 
 E-fermi :  -2.6987     XC(G=0):  -3.9922     alpha+bet : -2.9966


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.4796      1.00000
      2     -46.4755      1.00000
      3     -46.4753      1.00000
      4     -46.4754      1.00000
      5     -46.4754      1.00000
      6     -46.4752      1.00000
      7     -46.0841      1.00000
      8     -46.0835      1.00000
      9     -46.0837      1.00000
     10     -46.0835      1.00000
     11     -46.0837      1.00000
     12     -46.0805      1.00000
     13     -46.0782      1.00000
     14     -46.0776      1.00000
     15     -46.0778      1.00000
     16     -46.0776      1.00000
     17     -46.0778      1.00000
     18     -46.0746      1.00000
     19     -44.5354      1.00000
     20     -44.5282      1.00000
     21     -44.5280      1.00000
     22     -44.5281      1.00000
     23     -44.5281      1.00000
     24     -44.5276      1.00000
     25     -44.5170      1.00000
     26     -44.5096      1.00000
     27     -44.5094      1.00000
     28     -44.5096      1.00000
     29     -44.5096      1.00000
     30     -44.5091      1.00000
     31     -43.7983      1.00000
     32     -43.7985      1.00000
     33     -43.7982      1.00000
     34     -43.7981      1.00000
     35     -43.7981      1.00000
     36     -43.7981      1.00000
     37     -25.5140      1.00000
     38     -25.5092      1.00000
     39     -25.5088      1.00000
     40     -25.5088      1.00000
     41     -25.5062      1.00000
     42     -25.5061      1.00000
     43     -25.3096      1.00000
     44     -25.3044      1.00000
     45     -25.3043      1.00000
     46     -25.3042      1.00000
     47     -25.3006      1.00000
     48     -25.3006      1.00000
     49     -25.2765      1.00000
     50     -25.2761      1.00000
     51     -25.2759      1.00000
     52     -25.2711      1.00000
     53     -25.2708      1.00000
     54     -25.2705      1.00000
     55     -25.2690      1.00000
     56     -25.2686      1.00000
     57     -25.2683      1.00000
     58     -25.2631      1.00000
     59     -25.2627      1.00000
     60     -25.2624      1.00000
     61     -23.0437      1.00000
     62     -23.0434      1.00000
     63     -23.0433      1.00000
     64     -23.0403      1.00000
     65     -23.0400      1.00000
     66     -23.0397      1.00000
     67     -22.8512      1.00000
     68     -22.8509      1.00000
     69     -22.8507      1.00000
     70     -22.8477      1.00000
     71     -22.8474      1.00000
     72     -22.8469      1.00000
     73     -22.8340      1.00000
     74     -22.8335      1.00000
     75     -22.8321      1.00000
     76     -22.8321      1.00000
     77     -22.8312      1.00000
     78     -22.8280      1.00000
     79     -22.8271      1.00000
     80     -22.8266      1.00000
     81     -22.8248      1.00000
     82     -22.8248      1.00000
     83     -22.8240      1.00000
     84     -22.8210      1.00000
     85     -19.9663      1.00000
     86     -19.9556      1.00000
     87     -19.9551      1.00000
     88     -19.9546      1.00000
     89     -19.9495      1.00000
     90     -19.9493      1.00000
     91     -19.9483      1.00000
     92     -19.9482      1.00000
     93     -17.5200      1.00000
     94     -17.5200      1.00000
     95     -17.5053      1.00000
     96     -17.5050      1.00000
     97     -17.5047      1.00000
     98     -17.4750      1.00000
     99     -17.4746      1.00000
    100     -17.4743      1.00000
    101     -17.4712      1.00000
    102     -17.4711      1.00000
    103     -17.4709      1.00000
    104     -17.4704      1.00000
    105     -17.4699      1.00000
    106     -17.4694      1.00000
    107     -17.4694      1.00000
    108     -17.4692      1.00000
    109     -14.3734      1.00000
    110     -14.3727      1.00000
    111     -14.3511      1.00000
    112     -14.3511      1.00000
    113     -14.3499      1.00000
    114     -14.2795      1.00000
    115     -14.2791      1.00000
    116     -14.2788      1.00000
    117     -14.2753      1.00000
    118     -14.2751      1.00000
    119     -14.2740      1.00000
    120     -14.2678      1.00000
    121     -14.2674      1.00000
    122     -14.2673      1.00000
    123     -14.2631      1.00000
    124     -14.2622      1.00000
    125     -13.9730      1.00000
    126     -13.7965      1.00000
    127     -13.7957      1.00000
    128     -13.7952      1.00000
    129     -13.6581      1.00000
    130     -13.6576      1.00000
    131     -13.6566      1.00000
    132     -13.6548      1.00000
    133     -11.7048      1.00000
    134     -11.7039      1.00000
    135     -11.6011      1.00000
    136     -11.6009      1.00000
    137     -11.6001      1.00000
    138     -11.3985      1.00000
    139     -11.3984      1.00000
    140     -11.3978      1.00000
    141     -11.3716      1.00000
    142     -11.3709      1.00000
    143     -11.3690      1.00000
    144     -11.3686      1.00000
    145     -11.3682      1.00000
    146     -11.3413      1.00000
    147     -11.3407      1.00000
    148     -11.3403      1.00000
    149     -11.0304      1.00000
    150     -10.9732      1.00000
    151     -10.9727      1.00000
    152     -10.9727      1.00000
    153     -10.9597      1.00000
    154     -10.9419      1.00000
    155     -10.9416      1.00000
    156     -10.9414      1.00000
    157     -10.8651      1.00000
    158     -10.8649      1.00000
    159     -10.8645      1.00000
    160     -10.6510      1.00000
    161     -10.5592      1.00000
    162     -10.5563      1.00000
    163     -10.5559      1.00000
    164     -10.5556      1.00000
    165     -10.5105      1.00000
    166     -10.5102      1.00000
    167     -10.5101      1.00000
    168     -10.1277      1.00000
    169     -10.1275      1.00000
    170     -10.1274      1.00000
    171     -10.0197      1.00000
    172     -10.0196      1.00000
    173      -9.9268      1.00000
    174      -9.9267      1.00000
    175      -9.9073      1.00000
    176      -9.9035      1.00000
    177      -9.9033      1.00000
    178      -9.9031      1.00000
    179      -9.8540      1.00000
    180      -9.8540      1.00000
    181      -9.8537      1.00000
    182      -9.8242      1.00000
    183      -9.8241      1.00000
    184      -9.8239      1.00000
    185      -9.7722      1.00000
    186      -9.7721      1.00000
    187      -9.7664      1.00000
    188      -9.7663      1.00000
    189      -9.7573      1.00000
    190      -9.7570      1.00000
    191      -9.7568      1.00000
    192      -9.7197      1.00000
    193      -9.7195      1.00000
    194      -9.7189      1.00000
    195      -9.6957      1.00000
    196      -9.6951      1.00000
    197      -9.6949      1.00000
    198      -9.6804      1.00000
    199      -9.6799      1.00000
    200      -9.6797      1.00000
    201      -9.6663      1.00000
    202      -9.6656      1.00000
    203      -9.6618      1.00000
    204      -9.6614      1.00000
    205      -9.5766      1.00000
    206      -9.5761      1.00000
    207      -9.5760      1.00000
    208      -9.5148      1.00000
    209      -9.5148      1.00000
    210      -9.5145      1.00000
    211      -9.4421      1.00000
    212      -9.3374      1.00000
    213      -9.3370      1.00000
    214      -9.3370      1.00000
    215      -9.1846      1.00000
    216      -9.1844      1.00000
    217      -9.1011      1.00000
    218      -9.1009      1.00000
    219      -9.1009      1.00000
    220      -9.0319      1.00000
    221      -9.0319      1.00000
    222      -9.0319      1.00000
    223      -8.9745      1.00000
    224      -8.9745      1.00000
    225      -8.9743      1.00000
    226      -8.9140      1.00000
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    460       2.9376      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.4797      1.00000
      2     -46.4755      1.00000
      3     -46.4753      1.00000
      4     -46.4754      1.00000
      5     -46.4754      1.00000
      6     -46.4751      1.00000
      7     -46.0839      1.00000
      8     -46.0835      1.00000
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     10     -46.0836      1.00000
     11     -46.0835      1.00000
     12     -46.0806      1.00000
     13     -46.0781      1.00000
     14     -46.0776      1.00000
     15     -46.0777      1.00000
     16     -46.0777      1.00000
     17     -46.0777      1.00000
     18     -46.0747      1.00000
     19     -44.5353      1.00000
     20     -44.5283      1.00000
     21     -44.5280      1.00000
     22     -44.5281      1.00000
     23     -44.5282      1.00000
     24     -44.5278      1.00000
     25     -44.5169      1.00000
     26     -44.5098      1.00000
     27     -44.5095      1.00000
     28     -44.5095      1.00000
     29     -44.5097      1.00000
     30     -44.5093      1.00000
     31     -43.7985      1.00000
     32     -43.7983      1.00000
     33     -43.7983      1.00000
     34     -43.7981      1.00000
     35     -43.7981      1.00000
     36     -43.7982      1.00000
     37     -25.5140      1.00000
     38     -25.5092      1.00000
     39     -25.5088      1.00000
     40     -25.5088      1.00000
     41     -25.5062      1.00000
     42     -25.5061      1.00000
     43     -25.3096      1.00000
     44     -25.3044      1.00000
     45     -25.3043      1.00000
     46     -25.3042      1.00000
     47     -25.3006      1.00000
     48     -25.3006      1.00000
     49     -25.2765      1.00000
     50     -25.2761      1.00000
     51     -25.2759      1.00000
     52     -25.2711      1.00000
     53     -25.2708      1.00000
     54     -25.2705      1.00000
     55     -25.2690      1.00000
     56     -25.2686      1.00000
     57     -25.2683      1.00000
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     59     -25.2626      1.00000
     60     -25.2624      1.00000
     61     -23.0437      1.00000
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     63     -23.0433      1.00000
     64     -23.0403      1.00000
     65     -23.0400      1.00000
     66     -23.0397      1.00000
     67     -22.8512      1.00000
     68     -22.8509      1.00000
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     70     -22.8477      1.00000
     71     -22.8474      1.00000
     72     -22.8469      1.00000
     73     -22.8340      1.00000
     74     -22.8335      1.00000
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     77     -22.8312      1.00000
     78     -22.8280      1.00000
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     80     -22.8266      1.00000
     81     -22.8248      1.00000
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     83     -22.8240      1.00000
     84     -22.8210      1.00000
     85     -19.9663      1.00000
     86     -19.9556      1.00000
     87     -19.9551      1.00000
     88     -19.9546      1.00000
     89     -19.9495      1.00000
     90     -19.9493      1.00000
     91     -19.9483      1.00000
     92     -19.9482      1.00000
     93     -17.5200      1.00000
     94     -17.5200      1.00000
     95     -17.5053      1.00000
     96     -17.5050      1.00000
     97     -17.5047      1.00000
     98     -17.4749      1.00000
     99     -17.4746      1.00000
    100     -17.4743      1.00000
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    102     -17.4711      1.00000
    103     -17.4709      1.00000
    104     -17.4704      1.00000
    105     -17.4699      1.00000
    106     -17.4694      1.00000
    107     -17.4694      1.00000
    108     -17.4692      1.00000
    109     -14.3734      1.00000
    110     -14.3727      1.00000
    111     -14.3511      1.00000
    112     -14.3511      1.00000
    113     -14.3499      1.00000
    114     -14.2795      1.00000
    115     -14.2792      1.00000
    116     -14.2788      1.00000
    117     -14.2752      1.00000
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    119     -14.2739      1.00000
    120     -14.2678      1.00000
    121     -14.2674      1.00000
    122     -14.2673      1.00000
    123     -14.2631      1.00000
    124     -14.2622      1.00000
    125     -13.9730      1.00000
    126     -13.7965      1.00000
    127     -13.7957      1.00000
    128     -13.7952      1.00000
    129     -13.6581      1.00000
    130     -13.6576      1.00000
    131     -13.6566      1.00000
    132     -13.6548      1.00000
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    134     -11.7039      1.00000
    135     -11.6011      1.00000
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    138     -11.3985      1.00000
    139     -11.3984      1.00000
    140     -11.3978      1.00000
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    152     -10.9727      1.00000
    153     -10.9597      1.00000
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    165     -10.5105      1.00000
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    167     -10.5101      1.00000
    168     -10.1276      1.00000
    169     -10.1275      1.00000
    170     -10.1274      1.00000
    171     -10.0197      1.00000
    172     -10.0196      1.00000
    173      -9.9268      1.00000
    174      -9.9267      1.00000
    175      -9.9072      1.00000
    176      -9.9035      1.00000
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    179      -9.8540      1.00000
    180      -9.8540      1.00000
    181      -9.8537      1.00000
    182      -9.8242      1.00000
    183      -9.8241      1.00000
    184      -9.8239      1.00000
    185      -9.7722      1.00000
    186      -9.7721      1.00000
    187      -9.7664      1.00000
    188      -9.7663      1.00000
    189      -9.7573      1.00000
    190      -9.7571      1.00000
    191      -9.7568      1.00000
    192      -9.7197      1.00000
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    195      -9.6957      1.00000
    196      -9.6951      1.00000
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    199      -9.6799      1.00000
    200      -9.6797      1.00000
    201      -9.6663      1.00000
    202      -9.6656      1.00000
    203      -9.6618      1.00000
    204      -9.6614      1.00000
    205      -9.5766      1.00000
    206      -9.5761      1.00000
    207      -9.5760      1.00000
    208      -9.5148      1.00000
    209      -9.5147      1.00000
    210      -9.5145      1.00000
    211      -9.4421      1.00000
    212      -9.3374      1.00000
    213      -9.3370      1.00000
    214      -9.3369      1.00000
    215      -9.1845      1.00000
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    217      -9.1011      1.00000
    218      -9.1009      1.00000
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    262      -7.1011      1.00000
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    349      -3.9401      1.00000
    350      -3.9368      1.00000
    351      -3.9366      1.00000
    352      -3.9366      1.00000
    353      -3.9350      1.00000
    354      -3.9349      1.00000
    355      -3.7497      1.00000
    356      -3.7489      1.00000
    357      -3.7469      1.00000
    358      -3.7467      1.00000
    359      -3.7464      1.00000
    360      -3.7463      1.00000
    361      -3.7460      1.00000
    362      -3.7458      1.00000
    363      -3.7422      1.00000
    364      -3.7422      1.00000
    365      -3.7413      1.00000
    366      -3.7410      1.00000
    367      -2.8691      1.00000
    368      -2.8162      1.00000
    369      -2.8160      1.00000
    370      -2.8155      1.00000
    371      -2.7916      1.00000
    372      -2.7910      1.00000
    373      -1.0033      0.00000
    374      -0.9838      0.00000
    375      -0.9794      0.00000
    376      -0.9652      0.00000
    377      -0.9506      0.00000
    378      -0.8889      0.00000
    379      -0.8075      0.00000
    380      -0.8068      0.00000
    381      -0.7825      0.00000
    382      -0.7794      0.00000
    383      -0.7593      0.00000
    384      -0.7589      0.00000
    385      -0.7574      0.00000
    386      -0.6900      0.00000
    387      -0.6257      0.00000
    388      -0.6252      0.00000
    389      -0.6249      0.00000
    390      -0.3119      0.00000
    391      -0.3087      0.00000
    392      -0.3068      0.00000
    393      -0.1806      0.00000
    394      -0.1769      0.00000
    395      -0.0904      0.00000
    396      -0.0903      0.00000
    397      -0.0900      0.00000
    398      -0.0899      0.00000
    399      -0.0888      0.00000
    400      -0.0848      0.00000
    401      -0.0808      0.00000
    402      -0.0803      0.00000
    403      -0.0797      0.00000
    404      -0.0767      0.00000
    405      -0.0766      0.00000
    406      -0.0755      0.00000
    407       0.1670      0.00000
    408       0.2438      0.00000
    409       0.2442      0.00000
    410       0.2445      0.00000
    411       0.2928      0.00000
    412       0.2986      0.00000
    413       0.3007      0.00000
    414       0.3528      0.00000
    415       0.3589      0.00000
    416       0.3745      0.00000
    417       0.5295      0.00000
    418       0.5302      0.00000
    419       0.5315      0.00000
    420       0.5391      0.00000
    421       0.5392      0.00000
    422       0.5416      0.00000
    423       0.6002      0.00000
    424       0.6112      0.00000
    425       0.6126      0.00000
    426       0.6130      0.00000
    427       1.0760      0.00000
    428       1.0834      0.00000
    429       1.0872      0.00000
    430       1.1010      0.00000
    431       1.1054      0.00000
    432       1.1275      0.00000
    433       1.2544      0.00000
    434       1.6780      0.00000
    435       1.9336      0.00000
    436       1.9347      0.00000
    437       1.9362      0.00000
    438       2.0523      0.00000
    439       2.0539      0.00000
    440       2.0548      0.00000
    441       2.1121      0.00000
    442       2.1971      0.00000
    443       2.2049      0.00000
    444       2.2082      0.00000
    445       2.2182      0.00000
    446       2.2379      0.00000
    447       2.2490      0.00000
    448       2.5651      0.00000
    449       2.5733      0.00000
    450       2.5796      0.00000
    451       2.5874      0.00000
    452       2.6037      0.00000
    453       2.6338      0.00000
    454       2.6423      0.00000
    455       2.6567      0.00000
    456       2.7331      0.00000
    457       2.8203      0.00000
    458       2.8373      0.00000
    459       2.8736      0.00000
    460       2.9116      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
-41.785  -0.001   0.000  11.484  -0.000   0.000  -0.168  -0.097
 -0.001 -41.733   0.091  -0.000  11.452  -0.055   0.000  -0.000
  0.000   0.091 -41.628   0.000  -0.055  11.389  -0.000   0.000
 11.484  -0.000   0.000   3.858  -0.000   0.000   0.068   0.039
 -0.000  11.452  -0.055  -0.000   3.871   0.023  -0.000  -0.000
  0.000  -0.055  11.389   0.000   0.023   3.897   0.000  -0.000
 -0.168   0.000  -0.000   0.068  -0.000   0.000  -7.589   0.070
 -0.097  -0.000   0.000   0.039  -0.000  -0.000   0.070  -7.669
  0.000  -0.108   0.104  -0.000   0.044  -0.041   0.020  -0.035
  0.000  -0.192  -0.138  -0.000   0.074   0.051  -0.014   0.023
  0.000  -0.021  -0.204   0.000   0.006   0.078   0.020  -0.034
 -0.167   0.000  -0.000   0.067  -0.000   0.000  -8.045   0.069
 -0.096   0.000   0.000   0.039  -0.000  -0.000   0.069  -8.125
  0.000  -0.107   0.103  -0.000   0.044  -0.041   0.020  -0.035
  0.000  -0.191  -0.138  -0.000   0.074   0.050  -0.014   0.023
  0.000  -0.021  -0.203   0.000   0.006   0.077   0.020  -0.034
  0.000   0.041   0.070   0.000  -0.012  -0.021   0.000  -0.000
  0.000   0.086   0.148   0.000  -0.025  -0.044   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-40.887  -0.004   0.002  10.997   0.002  -0.001  -0.180  -0.104
 -0.004 -40.861   0.051   0.002  10.979  -0.033  -0.000  -0.000
  0.002   0.051 -40.803  -0.001  -0.033  10.941   0.000  -0.000
 10.997   0.002  -0.001   4.044  -0.001   0.000   0.073   0.042
  0.002  10.979  -0.033  -0.001   4.052   0.015   0.000   0.000
 -0.001  -0.033  10.941   0.000   0.015   4.070  -0.000   0.000
 -0.180  -0.000   0.000   0.073   0.000  -0.000  -6.703  -0.017
 -0.104  -0.000  -0.000   0.042   0.000   0.000  -0.017  -6.683
 -0.000  -0.117   0.110   0.000   0.048  -0.043  -0.034   0.056
 -0.000  -0.199  -0.137   0.000   0.077   0.048   0.020  -0.036
  0.000  -0.016  -0.209  -0.000   0.003   0.078  -0.032   0.057
 -0.179  -0.000   0.000   0.073   0.000  -0.000  -7.160  -0.018
 -0.104  -0.000  -0.000   0.042   0.000   0.000  -0.018  -7.140
 -0.000  -0.117   0.109   0.000   0.048  -0.043  -0.034   0.056
 -0.000  -0.199  -0.136   0.000   0.076   0.048   0.020  -0.036
  0.000  -0.016  -0.208  -0.000   0.003   0.078  -0.032   0.057
  0.000   0.043   0.074  -0.000  -0.012  -0.021  -0.000   0.001
  0.000   0.090   0.156  -0.000  -0.026  -0.044  -0.001   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.989  -0.000   0.000  -0.045   0.000  -0.000   0.023   0.013  -0.000  -0.000   0.000  -0.016  -0.009   0.000   0.000  -0.000
 -0.000   1.991   0.002   0.000  -0.037   0.013  -0.000  -0.000   0.019  -0.002  -0.022   0.000   0.000  -0.015   0.009   0.022
  0.000   0.002   1.993  -0.000   0.013  -0.023   0.000  -0.000  -0.006  -0.030  -0.015  -0.000   0.000   0.002   0.034   0.021
 -0.045   0.000  -0.000   0.195   0.001  -0.001   0.043   0.025   0.001   0.001  -0.001   0.041   0.024  -0.002  -0.001   0.001
  0.000  -0.037   0.013   0.001   0.165  -0.052   0.001   0.002   0.042  -0.027  -0.062  -0.001  -0.003   0.009   0.143   0.089
 -0.000   0.013  -0.023  -0.001  -0.052   0.105  -0.002   0.002  -0.005  -0.098  -0.062   0.003  -0.003  -0.054   0.202   0.194
  0.023  -0.000   0.000   0.043   0.001  -0.002   1.892  -0.836   0.263  -0.144   0.251  -1.548   0.600  -0.483   0.284  -0.465
  0.013  -0.000  -0.000   0.025   0.002   0.002  -0.836   2.857  -0.426   0.269  -0.450   0.600  -2.240   0.804  -0.513   0.825
 -0.000   0.019  -0.006   0.001   0.042  -0.005   0.263  -0.426   3.082  -1.299   1.375  -0.483   0.803  -3.357   1.652  -1.800
 -0.000  -0.002  -0.030   0.001  -0.027  -0.098  -0.144   0.269  -1.299   3.406   0.041   0.283  -0.512   1.652  -3.619   0.087
  0.000  -0.022  -0.015  -0.001  -0.062  -0.062   0.251  -0.450   1.375   0.041   3.851  -0.465   0.825  -1.800   0.087  -4.234
 -0.016   0.000  -0.000   0.041  -0.001   0.003  -1.548   0.600  -0.483   0.283  -0.465   2.205  -0.329   0.644  -0.384   0.623
 -0.009   0.000   0.000   0.024  -0.003  -0.003   0.600  -2.240   0.803  -0.512   0.825  -0.329   2.585  -1.079   0.689  -1.101
  0.000  -0.015   0.002  -0.002   0.009  -0.054  -0.483   0.804  -3.357   1.652  -1.800   0.644  -1.079   4.432  -1.863   2.004
  0.000   0.009   0.034  -0.001   0.143   0.202   0.284  -0.513   1.652  -3.619   0.087  -0.384   0.689  -1.863   4.798  -0.034
 -0.000   0.022   0.021   0.001   0.089   0.194  -0.465   0.825  -1.800   0.087  -4.234   0.623  -1.101   2.004  -0.034   5.464
 -0.000  -0.188  -0.326  -0.000   0.090   0.156   0.009  -0.015  -0.153   0.895   0.769  -0.012   0.022   0.096  -0.546  -0.464
  0.000   0.088   0.152  -0.000  -0.004  -0.008  -0.000   0.000   0.006  -0.034  -0.029  -0.000   0.001  -0.002   0.016   0.014
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.000  -0.000  -0.002   0.000  -0.000  -0.007  -0.004  -0.000  -0.000   0.000   0.004   0.003   0.000   0.000  -0.000
  0.000  -0.001   0.000   0.000  -0.002  -0.000  -0.000  -0.000  -0.005  -0.002   0.004   0.000   0.000   0.004   0.001  -0.003
 -0.000   0.000  -0.001  -0.000  -0.000  -0.003   0.000  -0.000   0.003   0.004  -0.000  -0.000   0.000  -0.002  -0.004  -0.001
 -0.002   0.000  -0.000   0.005   0.000  -0.000   0.053   0.031  -0.000  -0.000   0.000  -0.043  -0.025   0.000   0.000  -0.000
  0.000  -0.002  -0.000   0.000   0.001  -0.007  -0.000   0.000   0.034   0.060   0.007   0.000   0.000  -0.026  -0.057  -0.012
 -0.000  -0.000  -0.003  -0.000  -0.007  -0.006  -0.000   0.001  -0.032   0.044   0.065  -0.000  -0.000   0.029  -0.049  -0.064
 -0.007  -0.000   0.000   0.053  -0.000  -0.000   0.633  -0.621  -0.245   0.158  -0.242   0.127   0.407   0.120  -0.079   0.120
 -0.004  -0.000  -0.000   0.031   0.000   0.001  -0.621   1.350   0.425  -0.274   0.420   0.407  -0.343  -0.210   0.135  -0.206
 -0.000  -0.005   0.003  -0.000   0.034  -0.032  -0.245   0.425   0.083   0.147  -0.162   0.120  -0.209   0.356  -0.003  -0.011
 -0.000  -0.002   0.004  -0.000   0.060   0.044   0.158  -0.274   0.147   0.074   0.023  -0.078   0.134  -0.003   0.392   0.030
  0.000   0.004  -0.000   0.000   0.007   0.065  -0.242   0.420  -0.162   0.023   0.020   0.120  -0.207  -0.012   0.031   0.377
  0.004   0.000  -0.000  -0.043   0.000  -0.000   0.127   0.407   0.120  -0.078   0.120  -0.427  -0.296  -0.063   0.041  -0.063
  0.003   0.000   0.000  -0.025   0.000  -0.000   0.407  -0.343  -0.209   0.134  -0.207  -0.296  -0.086   0.110  -0.070   0.109
  0.000   0.004  -0.002   0.000  -0.026   0.029   0.120  -0.210   0.356  -0.003  -0.012  -0.063   0.110  -0.516  -0.048   0.086
  0.000   0.001  -0.004   0.000  -0.057  -0.049  -0.079   0.135  -0.003   0.392   0.031   0.041  -0.070  -0.048  -0.599  -0.085
 -0.000  -0.003  -0.001  -0.000  -0.012  -0.064   0.120  -0.206  -0.011   0.030   0.377  -0.063   0.109   0.086  -0.085  -0.547
  0.000   0.003   0.005  -0.000   0.003   0.006  -0.006   0.010  -0.033   0.214   0.189   0.004  -0.006   0.008  -0.055  -0.050
 -0.000  -0.001  -0.002  -0.000  -0.005  -0.008  -0.000   0.000  -0.001   0.007   0.006   0.000  -0.001   0.008  -0.051  -0.045


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.351   6.313   4.439  11.103
  2        0.351   6.313   4.439  11.102
  3        0.351   6.313   4.441  11.106
  4        0.351   6.313   4.441  11.106
  5        0.351   6.313   4.439  11.103
  6        0.351   6.313   4.440  11.103
  7        0.351   6.313   4.439  11.103
  8        0.351   6.313   4.440  11.103
  9        0.351   6.313   4.440  11.103
 10        0.351   6.313   4.439  11.103
 11        0.351   6.313   4.440  11.103
 12        0.351   6.313   4.439  11.103
 13        0.636   0.048   0.000   0.685
 14        0.636   0.048   0.000   0.685
 15        0.636   0.048   0.000   0.685
 16        0.636   0.048   0.000   0.685
 17        0.636   0.048   0.000   0.685
 18        0.636   0.048   0.000   0.685
 19        0.636   0.048   0.000   0.685
 20        0.636   0.048   0.000   0.685
 21        0.636   0.048   0.000   0.685
 22        0.636   0.048   0.000   0.685
 23        0.636   0.048   0.000   0.685
 24        0.636   0.048   0.000   0.685
 25        0.636   0.048   0.000   0.685
 26        0.636   0.048   0.000   0.685
 27        0.636   0.048   0.000   0.685
 28        0.636   0.048   0.000   0.685
 29        0.636   0.048   0.000   0.685
 30        0.636   0.048   0.000   0.685
 31        0.636   0.048   0.000   0.685
 32        0.636   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.685
 34        0.636   0.048   0.000   0.685
 35        0.636   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.685
 37        0.864   1.701   0.000   2.565
 38        0.864   1.701   0.000   2.565
 39        0.864   1.701   0.000   2.565
 40        0.864   1.701   0.000   2.565
 41        0.864   1.701   0.000   2.565
 42        0.864   1.701   0.000   2.565
 43        0.864   1.701   0.000   2.565
 44        0.864   1.701   0.000   2.565
 45        0.864   1.701   0.000   2.565
 46        0.864   1.701   0.000   2.565
 47        0.864   1.701   0.000   2.565
 48        0.864   1.701   0.000   2.565
 49        0.864   1.701   0.000   2.565
 50        0.864   1.701   0.000   2.565
 51        0.864   1.701   0.000   2.565
 52        0.864   1.701   0.000   2.565
 53        0.864   1.701   0.000   2.565
 54        0.864   1.701   0.000   2.565
 55        0.864   1.701   0.000   2.565
 56        0.864   1.701   0.000   2.565
 57        0.864   1.701   0.000   2.565
 58        0.864   1.701   0.000   2.565
 59        0.864   1.701   0.000   2.565
 60        0.864   1.701   0.000   2.565
 61        0.865   1.788   0.000   2.653
 62        0.865   1.788   0.000   2.653
 63        0.865   1.788   0.000   2.653
 64        0.865   1.788   0.000   2.653
 65        0.865   1.788   0.000   2.653
 66        0.865   1.788   0.000   2.653
 67        0.865   1.788   0.000   2.653
 68        0.865   1.788   0.000   2.653
 69        0.865   1.788   0.000   2.653
 70        0.865   1.788   0.000   2.653
 71        0.865   1.788   0.000   2.653
 72        0.865   1.788   0.000   2.653
 73        0.865   1.788   0.000   2.653
 74        0.865   1.788   0.000   2.653
 75        0.865   1.788   0.000   2.653
 76        0.865   1.788   0.000   2.653
 77        0.865   1.788   0.000   2.653
 78        0.865   1.788   0.000   2.653
 79        0.865   1.788   0.000   2.653
 80        0.865   1.788   0.000   2.653
 81        0.865   1.788   0.000   2.653
 82        0.865   1.788   0.000   2.653
 83        0.865   1.788   0.000   2.653
 84        0.865   1.788   0.000   2.653
 85        0.875   1.761   0.000   2.636
 86        0.875   1.761   0.000   2.636
 87        0.875   1.761   0.000   2.636
 88        0.875   1.761   0.000   2.636
 89        0.875   1.761   0.000   2.636
 90        0.875   1.761   0.000   2.636
 91        0.875   1.761   0.000   2.636
 92        0.874   1.761   0.000   2.635
 93        0.874   1.761   0.000   2.635
 94        0.874   1.761   0.000   2.635
 95        0.875   1.761   0.000   2.636
 96        0.875   1.761   0.000   2.636
 97        0.874   1.761   0.000   2.635
 98        0.874   1.761   0.000   2.635
 99        0.875   1.761   0.000   2.636
100        0.875   1.761   0.000   2.636
101        0.875   1.761   0.000   2.635
102        0.875   1.761   0.000   2.635
103        0.875   1.761   0.000   2.636
104        0.875   1.761   0.000   2.635
105        0.875   1.761   0.000   2.636
106        0.875   1.761   0.000   2.636
107        0.875   1.761   0.000   2.636
108        0.875   1.761   0.000   2.636
109        1.574   3.560   0.000   5.134
110        1.574   3.560   0.000   5.134
111        1.574   3.560   0.000   5.134
112        1.574   3.560   0.000   5.134
113        1.574   3.560   0.000   5.135
114        1.574   3.560   0.000   5.135
115        1.574   3.560   0.000   5.135
116        1.574   3.560   0.000   5.135
117        1.574   3.560   0.000   5.134
118        1.574   3.560   0.000   5.134
119        1.574   3.560   0.000   5.134
120        1.574   3.560   0.000   5.135
121        1.574   3.560   0.000   5.134
122        1.574   3.560   0.000   5.134
123        1.574   3.560   0.000   5.135
124        1.574   3.560   0.000   5.135
125        1.574   3.560   0.000   5.134
126        1.574   3.560   0.000   5.134
127        1.574   3.560   0.000   5.134
128        1.574   3.560   0.000   5.134
129        1.574   3.560   0.000   5.134
130        1.574   3.560   0.000   5.135
131        1.574   3.560   0.000   5.135
132        1.574   3.560   0.000   5.135
133        1.574   3.560   0.000   5.134
134        1.574   3.560   0.000   5.134
135        1.574   3.560   0.000   5.134
136        1.574   3.560   0.000   5.134
137        1.574   3.560   0.000   5.135
138        1.574   3.560   0.000   5.135
139        1.574   3.560   0.000   5.135
140        1.574   3.560   0.000   5.135
141        1.574   3.560   0.000   5.134
142        1.574   3.560   0.000   5.134
143        1.574   3.560   0.000   5.134
144        1.574   3.560   0.000   5.135
145        1.574   3.560   0.000   5.134
146        1.574   3.560   0.000   5.134
147        1.574   3.560   0.000   5.135
148        1.574   3.560   0.000   5.135
149        1.574   3.560   0.000   5.134
150        1.574   3.560   0.000   5.135
151        1.574   3.560   0.000   5.135
152        1.574   3.560   0.000   5.135
153        1.574   3.560   0.000   5.135
154        1.574   3.560   0.000   5.135
155        1.574   3.560   0.000   5.135
156        1.574   3.560   0.000   5.135
------------------------------------------------
tot      157.541 373.805  53.277 584.622
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.018  -0.001   1.420   1.437
  2       -0.018   0.001  -1.420  -1.437
  3       -0.017   0.001  -1.408  -1.425
  4        0.017  -0.001   1.408   1.425
  5       -0.018   0.001  -1.419  -1.436
  6        0.018  -0.001   1.419   1.436
  7        0.018  -0.001   1.419   1.436
  8       -0.018   0.001  -1.419  -1.436
  9        0.018  -0.001   1.419   1.436
 10       -0.018   0.001  -1.419  -1.436
 11        0.018  -0.001   1.419   1.436
 12       -0.018   0.001  -1.419  -1.436
 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   0.000   0.000  -0.000
 37       -0.000   0.000   0.000   0.000
 38        0.000  -0.000   0.000  -0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000  -0.000   0.000  -0.000
 44       -0.000   0.000   0.000   0.000
 45        0.000  -0.000   0.000  -0.000
 46       -0.000   0.000   0.000   0.000
 47        0.000  -0.000   0.000  -0.000
 48       -0.000   0.000   0.000   0.000
 49       -0.000   0.000   0.000   0.000
 50        0.000  -0.000   0.000  -0.000
 51       -0.000   0.000   0.000   0.000
 52        0.000  -0.000   0.000  -0.000
 53        0.000  -0.000   0.000  -0.000
 54       -0.000   0.000   0.000   0.000
 55        0.000   0.000   0.000   0.000
 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  -0.000
 69        0.000   0.000   0.000   0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.000   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  -0.000   0.000  -0.000
 81       -0.000  -0.000   0.000  -0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.001   0.000   0.001
 88       -0.000  -0.001   0.000  -0.001
 89       -0.000  -0.001   0.000  -0.001
 90        0.000   0.001   0.000   0.001
 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  -0.001   0.000  -0.001
 96        0.000   0.001   0.000   0.001
 97        0.000   0.001   0.000   0.001
 98       -0.000  -0.001   0.000  -0.001
 99        0.000   0.001   0.000   0.001
100       -0.000  -0.001   0.000  -0.001
101       -0.000  -0.001   0.000  -0.001
102        0.000   0.001   0.000   0.001
103        0.000   0.001   0.000   0.001
104       -0.000  -0.001   0.000  -0.001
105        0.000   0.000   0.000   0.000
106        0.000   0.000   0.000   0.000
107       -0.000  -0.001   0.000  -0.001
108        0.000   0.001   0.000   0.001
109       -0.000  -0.016   0.000  -0.016
110        0.000   0.016   0.000   0.016
111       -0.000  -0.016   0.000  -0.016
112        0.000   0.016   0.000   0.016
113        0.000   0.016   0.000   0.016
114       -0.000  -0.016   0.000  -0.016
115        0.000   0.016   0.000   0.016
116       -0.000  -0.016   0.000  -0.016
117        0.000   0.016   0.000   0.016
118       -0.000  -0.016   0.000  -0.016
119       -0.000  -0.016   0.000  -0.017
120        0.000   0.016   0.000   0.016
121        0.000   0.016   0.000   0.016
122       -0.000  -0.016   0.000  -0.016
123       -0.000  -0.016   0.000  -0.016
124        0.000   0.016   0.000   0.016
125        0.000   0.016   0.000   0.016
126       -0.000  -0.016   0.000  -0.016
127       -0.000  -0.016   0.000  -0.016
128        0.000   0.016   0.000   0.016
129        0.000   0.016   0.000   0.016
130       -0.000  -0.016   0.000  -0.016
131       -0.000  -0.016   0.000  -0.016
132        0.000   0.016   0.000   0.016
133       -0.000  -0.016   0.000  -0.016
134        0.000   0.016   0.000   0.016
135       -0.000  -0.016   0.000  -0.017
136        0.000   0.016   0.000   0.017
137       -0.000  -0.016   0.000  -0.016
138        0.000   0.016   0.000   0.016
139       -0.000  -0.016   0.000  -0.016
140        0.000   0.016   0.000   0.016
141       -0.000  -0.016   0.000  -0.016
142        0.000   0.016   0.000   0.016
143        0.000   0.016   0.000   0.016
144       -0.000  -0.016   0.000  -0.016
145        0.000   0.016   0.000   0.016
146       -0.000  -0.016   0.000  -0.016
147        0.000   0.016   0.000   0.016
148       -0.000  -0.016   0.000  -0.016
149       -0.000  -0.016   0.000  -0.016
150        0.000   0.016   0.000   0.016
151       -0.000  -0.016   0.000  -0.016
152        0.000   0.016   0.000   0.017
153        0.000   0.016   0.000   0.016
154       -0.000  -0.016   0.000  -0.016
155       -0.000  -0.016   0.000  -0.016
156        0.000   0.016   0.000   0.016
------------------------------------------------
tot        0.000   0.000  -0.000  -0.000
 
    FORLOC:  cpu time    0.1572: real time    0.1571
    FORNL :  cpu time    6.3944: real time    6.3983
    STRESS:  cpu time    7.8066: real time    7.8155
    FORCOR:  cpu time    0.7978: real time    0.7985
    OFIELD:  cpu time    0.0014: real time    0.0015

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -9.97973

 E6    (eV) :    -6.7729
 E8    (eV) :    -3.2068
 % E8        : 32.13
    FORVDW:  cpu time    1.2802: real time    1.5214

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   579.70316   579.70316   579.70316
  Ewald   12243.66665 12246.93317 12243.33258     2.90720    -5.10087     0.59326
  Hartree 27181.61209 27185.17020 27181.73270     2.66145    -4.64973     0.20485
  E(xc)   -3388.22569 -3388.22768 -3388.22697    -0.00012     0.00003     0.00121
  Local  -48896.01414-48902.94640-48895.84492    -5.60829     9.82215    -0.77072
  n-local -1889.25045 -1889.27277 -1889.25544    -0.01084     0.01669     0.00405
  augment  1372.95441  1372.95730  1372.95551     0.00100     0.00097    -0.00290
  Kinetic 12800.13809 12800.20663 12800.12960     0.06212    -0.10826     0.01404
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.49964    -4.50140    -4.50047    -0.00046     0.00078     0.00065
  -------------------------------------------------------------------------------------
  Total       0.08448     0.02221     0.02575     0.01207    -0.01825     0.04444
  in kB       0.02855     0.00751     0.00870     0.00408    -0.00617     0.01502
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4741.05
      direct lattice vectors                 reciprocal lattice vectors
    16.329276948 -0.000015895  9.427863063     0.061236909  0.043294960  0.000004905
     0.000461942  0.001483050-18.856356112     0.030617432  0.021643040 -0.053030063
   -10.885633794 15.396770510 -0.001079299    -0.000002886  0.064946645  0.000005108

  length of vectors
    18.855500194 18.856356176 18.856234152     0.074996084  0.064946408  0.064946645


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.875E+03 -.816E-03 0.505E+03   -.879E+03 0.425E-03 -.508E+03   0.407E+01 0.263E-03 0.235E+01
   -.875E+03 -.103E-01 -.505E+03   0.879E+03 0.107E-01 0.508E+03   -.407E+01 -.298E-03 -.235E+01
   0.292E+03 0.825E+03 -.505E+03   -.293E+03 -.830E+03 0.508E+03   0.138E+01 0.389E+01 -.238E+01
   -.292E+03 -.825E+03 0.505E+03   0.293E+03 0.830E+03 -.508E+03   -.138E+01 -.389E+01 0.238E+01
   0.875E+03 -.262E+00 -.505E+03   -.879E+03 0.261E+00 0.508E+03   0.407E+01 0.570E-03 -.235E+01
   -.875E+03 0.255E+00 0.505E+03   0.879E+03 -.255E+00 -.508E+03   -.407E+01 -.574E-03 0.235E+01
   0.583E+03 -.825E+03 -.200E+00   -.586E+03 0.829E+03 0.200E+00   0.271E+01 -.384E+01 0.340E-03
   -.583E+03 0.825E+03 0.166E+00   0.586E+03 -.829E+03 -.166E+00   -.271E+01 0.384E+01 -.185E-03
   0.292E+03 0.825E+03 0.505E+03   -.293E+03 -.829E+03 -.508E+03   0.136E+01 0.384E+01 0.235E+01
   -.292E+03 -.825E+03 -.505E+03   0.293E+03 0.829E+03 0.508E+03   -.136E+01 -.384E+01 -.235E+01
   0.409E-01 0.268E+00 0.101E+04   -.406E-01 -.268E+00 -.102E+04   -.298E-03 -.252E-03 0.470E+01
   -.446E-01 -.258E+00 -.101E+04   0.445E-01 0.258E+00 0.102E+04   0.152E-03 0.323E-03 -.470E+01
   0.863E+02 -.192E+02 -.491E-02   -.923E+02 0.190E+02 0.461E-02   0.601E+01 0.131E+00 0.265E-03
   -.863E+02 0.192E+02 0.369E-02   0.923E+02 -.190E+02 -.340E-02   -.601E+01 -.131E+00 -.205E-03
   -.485E+02 -.343E+02 -.655E+02   0.526E+02 0.372E+02 0.688E+02   -.407E+01 -.288E+01 -.336E+01
   0.485E+02 0.343E+02 0.655E+02   -.526E+02 -.372E+02 -.689E+02   0.407E+01 0.288E+01 0.336E+01
   -.485E+02 -.343E+02 0.655E+02   0.526E+02 0.371E+02 -.688E+02   -.407E+01 -.288E+01 0.336E+01
   0.485E+02 0.343E+02 -.655E+02   -.526E+02 -.371E+02 0.689E+02   0.407E+01 0.288E+01 -.336E+01
   0.107E+02 0.877E+02 0.254E-01   -.128E+02 -.934E+02 -.238E-01   0.213E+01 0.562E+01 -.319E-02
   -.107E+02 -.877E+02 -.273E-01   0.128E+02 0.934E+02 0.258E-01   -.213E+01 -.562E+01 0.302E-02
   0.810E+02 -.343E+02 -.928E+01   -.859E+02 0.372E+02 0.111E+02   0.494E+01 -.287E+01 -.184E+01
   -.810E+02 0.343E+02 0.928E+01   0.859E+02 -.372E+02 -.111E+02   -.494E+01 0.287E+01 0.184E+01
   0.810E+02 -.343E+02 0.927E+01   -.859E+02 0.372E+02 -.111E+02   0.495E+01 -.288E+01 0.184E+01
   -.810E+02 0.343E+02 -.927E+01   0.859E+02 -.372E+02 0.111E+02   -.495E+01 0.288E+01 -.184E+01
   -.324E+02 -.343E+02 -.747E+02   0.333E+02 0.372E+02 0.800E+02   -.878E+00 -.287E+01 -.520E+01
   0.324E+02 0.343E+02 0.747E+02   -.333E+02 -.372E+02 -.800E+02   0.878E+00 0.287E+01 0.520E+01
   -.537E+01 0.877E+02 -.924E+01   0.643E+01 -.934E+02 0.111E+02   -.106E+01 0.562E+01 -.184E+01
   0.537E+01 -.877E+02 0.924E+01   -.643E+01 0.934E+02 -.111E+02   0.106E+01 -.562E+01 0.184E+01
   -.432E+02 -.192E+02 0.747E+02   0.462E+02 0.190E+02 -.800E+02   -.300E+01 0.130E+00 0.520E+01
   0.432E+02 0.192E+02 -.747E+02   -.462E+02 -.190E+02 0.800E+02   0.300E+01 -.130E+00 -.520E+01
   -.431E+02 -.192E+02 -.747E+02   0.462E+02 0.190E+02 0.800E+02   -.300E+01 0.131E+00 -.520E+01
   0.432E+02 0.192E+02 0.747E+02   -.462E+02 -.190E+02 -.800E+02   0.300E+01 -.131E+00 0.520E+01
   -.535E+01 0.878E+02 0.926E+01   0.641E+01 -.934E+02 -.111E+02   -.106E+01 0.562E+01 0.184E+01
   0.535E+01 -.878E+02 -.926E+01   -.641E+01 0.934E+02 0.111E+02   0.106E+01 -.562E+01 -.184E+01
   -.324E+02 -.343E+02 0.747E+02   0.333E+02 0.372E+02 -.800E+02   -.879E+00 -.288E+01 0.520E+01
   0.324E+02 0.343E+02 -.747E+02   -.333E+02 -.371E+02 0.800E+02   0.880E+00 0.288E+01 -.520E+01
   -.113E+03 -.103E+03 0.196E+03   0.116E+03 0.104E+03 -.201E+03   -.288E+01 -.521E+00 0.498E+01
   0.113E+03 0.103E+03 -.196E+03   -.116E+03 -.104E+03 0.201E+03   0.288E+01 0.521E+00 -.498E+01
   0.109E+02 0.248E+03 -.188E+02   -.102E+02 -.253E+03 0.176E+02   -.713E+00 0.560E+01 0.123E+01
   -.109E+02 -.248E+03 0.188E+02   0.101E+02 0.253E+03 -.176E+02   0.713E+00 -.560E+01 -.123E+01
   0.238E+03 -.725E+02 0.188E+02   -.243E+03 0.751E+02 -.175E+02   0.504E+01 -.254E+01 -.123E+01
   -.238E+03 0.725E+02 -.188E+02   0.243E+03 -.750E+02 0.175E+02   -.504E+01 0.254E+01 0.123E+01
   -.135E+03 -.725E+02 -.196E+03   0.137E+03 0.751E+02 0.201E+03   -.145E+01 -.254E+01 -.498E+01
   0.135E+03 0.725E+02 0.196E+03   -.136E+03 -.751E+02 -.201E+03   0.145E+01 0.254E+01 0.498E+01
   0.110E+02 0.248E+03 0.187E+02   -.103E+02 -.254E+03 -.175E+02   -.711E+00 0.559E+01 -.124E+01
   -.110E+02 -.248E+03 -.187E+02   0.103E+02 0.254E+03 0.175E+02   0.711E+00 -.559E+01 0.124E+01
   -.102E+03 -.724E+02 -.215E+03   0.106E+03 0.750E+02 0.219E+03   -.359E+01 -.254E+01 -.375E+01
   0.102E+03 0.724E+02 0.215E+03   -.106E+03 -.749E+02 -.219E+03   0.359E+01 0.254E+01 0.375E+01
   -.135E+03 -.726E+02 0.196E+03   0.136E+03 0.751E+02 -.201E+03   -.145E+01 -.254E+01 0.498E+01
   0.135E+03 0.726E+02 -.196E+03   -.136E+03 -.751E+02 0.201E+03   0.145E+01 0.254E+01 -.498E+01
   -.102E+03 -.726E+02 0.215E+03   0.106E+03 0.751E+02 -.219E+03   -.359E+01 -.254E+01 0.374E+01
   0.102E+03 0.726E+02 -.215E+03   -.106E+03 -.751E+02 0.219E+03   0.359E+01 0.254E+01 -.374E+01
   -.113E+03 -.103E+03 -.196E+03   0.116E+03 0.104E+03 0.201E+03   -.288E+01 -.520E+00 -.498E+01
   0.113E+03 0.103E+03 0.196E+03   -.116E+03 -.104E+03 -.201E+03   0.288E+01 0.521E+00 0.498E+01
   0.227E+03 -.103E+03 0.267E-03   -.232E+03 0.104E+03 -.699E-03   0.575E+01 -.520E+00 0.419E-04
   -.227E+03 0.103E+03 0.156E-01   0.232E+03 -.104E+03 -.175E-01   -.575E+01 0.520E+00 -.825E-04
   0.237E+03 -.724E+02 -.188E+02   -.242E+03 0.749E+02 0.176E+02   0.504E+01 -.254E+01 0.124E+01
   -.237E+03 0.724E+02 0.188E+02   0.242E+03 -.749E+02 -.176E+02   -.504E+01 0.254E+01 -.124E+01
   -.217E+02 0.248E+03 -.133E+00   0.203E+02 -.254E+03 0.136E+00   0.143E+01 0.559E+01 -.247E-02
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 -----------------------------------------------------------------------------------------------
   0.886E-02 -.245E-02 0.130E-01   0.394E-12 -.568E-13 0.267E-11   -.719E-02 0.402E-02 -.121E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.89727      7.69911     -5.19098        -0.004114     -0.000138     -0.002518
      3.54685      7.69912     -4.23865         0.006188      0.000051      0.004116
     -2.99526     14.62124    -13.66772        -0.006323     -0.017583      0.010396
      8.43930      0.77689      4.23816         0.006343      0.017549     -0.010620
      1.89749      7.70004    -13.66687        -0.006764      0.000325      0.004330
      3.54653      7.69819      4.23728         0.006876     -0.000494     -0.003969
     15.77955      0.77823     -0.00021        -0.005204      0.006609      0.000243
    -10.33551     14.62007     -9.42940         0.004653     -0.006129     -0.000342
     -2.99560     14.62003     -5.19165        -0.001759     -0.004954     -0.003437
      8.43975      0.77822     -4.23796         0.002539      0.007753      0.005168
     10.88642      7.69818      8.47502         0.000003     -0.000409     -0.006578
     -5.44231      7.70005    -17.90459         0.000028      0.000437      0.009294
      2.95470      8.11671     -9.42902        -0.005989      0.004079     -0.000043
      2.48943      7.28148     -0.00057         0.005328     -0.004142      0.000081
      5.09182      3.60113     -4.50814         0.001602      0.000950      0.006476
      0.35235     11.79712     -4.92150        -0.002136     -0.001509     -0.006934
      5.09097      3.60220    -14.34884         0.003022      0.000350     -0.007253
      0.35321     11.79606      4.91934        -0.003761     -0.000805      0.007691
      8.63629      0.08186     -9.42751         0.001826     -0.008055     -0.001571
     -3.19219     15.31635     -0.00203        -0.001519      0.008598      0.001541
      1.35737      3.60234    -12.19280         0.000562     -0.002674     -0.003854
      4.08670     11.79591      2.76316        -0.000382      0.002459      0.003827
      1.35825      3.60115     -6.66373        -0.007320      0.001522      0.001381
      4.08590     11.79710     -2.76588         0.006884     -0.001264     -0.001600
      9.88051      3.60228     -7.27190         0.003086     -0.002495     -0.002393
     -4.43639     11.79599     -2.15773        -0.003143      0.002388      0.002446
      3.84626      0.08189    -12.19312         0.000409     -0.008170     -0.002247
      1.59781     15.31636      2.76358        -0.000489      0.008059      0.002301
      6.68836      8.11705    -11.58466         0.001889      0.004240     -0.003300
     -1.24425      7.28119      2.15507        -0.001974     -0.004258      0.003720
      6.68826      8.11672     -7.27337         0.002585      0.004173      0.003986
     -1.24412      7.28155     -2.15621        -0.003023     -0.004085     -0.004950
      3.84713      0.08086     -6.66351        -0.001273     -0.005173      0.002267
      1.59698     15.31738     -2.76614         0.001312      0.005448     -0.002178
      9.88088      3.60215    -11.58329         0.004973      0.001023     -0.007460
     -4.43682     11.79601      2.15368        -0.004718     -0.000298      0.006258
      4.00538      8.06371     -6.93760        -0.007244     -0.003398      0.011073
      1.43881      7.33450     -2.49195         0.005549      0.003538     -0.012625
      2.97800      5.15771     -5.15798        -0.002244      0.013111     -0.000175
      2.46623     10.24054     -4.27162        -0.000071     -0.013528     -0.000879
      5.85448      1.08978    -13.69917         0.011005     -0.003643     -0.000580
     -0.41043     14.30835      4.26962        -0.010623      0.004871     -0.000377
      8.93643      1.08977    -11.91972        -0.004244     -0.001922     -0.009941
     -3.49236     14.30833      2.49016         0.004721      0.003911      0.010969
      2.97751      5.15856    -13.69908        -0.001629      0.004625      0.001067
      2.46656     10.23967      4.26950         0.000068     -0.004526     -0.000362
      1.53950      1.08924     -7.64900        -0.007867     -0.003220     -0.009264
      3.90460     14.30905     -1.78065         0.005915      0.006054      0.009969
      8.93647      1.08995     -6.93657        -0.001928      0.000082      0.004756
     -3.49230     14.30838     -2.49297         0.002463      0.001202     -0.004088
      1.53901      1.08997    -11.20755        -0.003746      0.000833      0.003902
      3.90505     14.30831      1.77796         0.001307      0.002520     -0.004057
      4.00549      8.06413    -11.92026        -0.006637     -0.003157     -0.010792
      1.43855      7.33408      2.49070         0.006714      0.003197      0.010681
      8.32040      8.06414     -9.42895         0.012371     -0.003183     -0.000387
     -2.87628      7.33412     -0.00049        -0.013358      0.003049     -0.001955
      5.85443      1.08923     -5.15775         0.011427     -0.004521      0.000987
     -0.41027     14.30910     -4.27186        -0.010784      0.004142     -0.000578
     10.37488      5.15854     -9.42808        -0.000165      0.004744      0.000149
     -4.93079     10.23969     -0.00145         0.000221     -0.004563     -0.000213
      4.74408      8.13907     -8.21710        -0.004951      0.001516      0.005747
      0.70005      7.25917     -1.21246         0.004443     -0.001550     -0.007302
      3.18870      3.73964     -5.52300        -0.002853      0.008070      0.003744
      2.25544     11.65861     -3.90660         0.003316     -0.008624     -0.004149
      4.58768      1.76125    -13.33414         0.004090     -0.002972     -0.003072
      0.85642     13.63695      3.90458        -0.004825      0.004227      0.003251
      9.25377      1.76123    -10.64010         0.000267     -0.003502     -0.005845
     -3.80969     13.63696      1.21055         0.000331      0.004193      0.003513
      3.18827      3.74027    -13.33386        -0.013178      0.016833     -0.000089
      2.25585     11.65796      3.90429         0.012370     -0.016171      0.000337
      2.48901      1.76066     -6.73464        -0.007843     -0.004935     -0.004873
      2.95511     13.63759     -2.69495         0.007368      0.004997      0.003770
      9.25367      1.76152     -8.21629         0.001087      0.000313      0.020272
     -3.80955     13.63673     -1.21330        -0.000889     -0.000228     -0.019597
      2.48866      1.76156    -12.12214        -0.019047      0.000245      0.009951
      2.95545     13.63670      2.69257         0.017522     -0.000110     -0.009264
      4.74416      8.13925    -10.64077        -0.004709      0.001790     -0.007990
      0.69996      7.25898      1.21120         0.003761     -0.001994      0.007317
      6.84300      8.13925     -9.42897         0.009248      0.001965     -0.001404
     -1.39892      7.25899     -0.00059        -0.006446     -0.001672      0.000032
      4.58785      1.76064     -5.52290         0.006920     -0.004646      0.004401
      0.85626     13.63758     -3.90673        -0.005572      0.005819     -0.003639
      9.95323      3.74025     -9.42803         0.006768      0.016597      0.010429
     -4.50914     11.65798     -0.00158        -0.006643     -0.016515     -0.011184
      4.04288      8.13943     -9.42897        -0.007274      0.009670      0.001100
      1.40123      7.25878     -0.00061         0.008455     -0.009565      0.000120
      4.35562      3.08059     -5.11785         0.001405      0.000688      0.012505
      1.08852     12.31764     -4.31178        -0.001425     -0.000172     -0.012122
      4.35508      3.08129    -13.73911         0.006152     -0.004214     -0.012652
      1.08904     12.31696      4.30958        -0.004568      0.003078      0.012053
      9.02042      1.10022     -9.42801         0.005202     -0.011044     -0.005563
     -3.57629     14.29800     -0.00156        -0.006028      0.009901      0.006571
      2.25369      3.08167    -12.52550        -0.007514     -0.002065     -0.008603
      3.19040     12.31657      3.09591         0.007653      0.002375      0.008389
      2.25435      3.08062     -6.33105        -0.010109      0.000398      0.006318
      3.18979     12.31764     -3.09857         0.010448     -0.000578     -0.005691
      9.72048      3.08164     -8.21450         0.010817     -0.002863      0.002823
     -4.27637     12.31660     -1.21511        -0.010853      0.002964     -0.002865
      3.65464      1.10026    -12.52600         0.003025     -0.011376     -0.007808
      1.78944     14.29799      3.09646        -0.002076      0.010836      0.007262
      6.14423      8.13965    -10.64222         0.004465      0.009183     -0.006621
     -0.70011      7.25859      1.21265        -0.004735     -0.009282      0.005613
      6.14416      8.13945     -8.21580         0.003831      0.009447      0.009391
     -0.70003      7.25883     -1.21381        -0.004999     -0.009824     -0.006225
      3.65513      1.09933     -6.33091        -0.003197     -0.010787      0.005337
      1.78901     14.29892     -3.09872         0.002137      0.009661     -0.005923
      9.72080      3.08126    -10.64116         0.007585     -0.004527     -0.009946
     -4.27670     12.31696      1.21154        -0.008400      0.002872      0.011800
      2.72084      8.01107     -6.95313         0.003544      0.000944     -0.005595
      2.72333      7.38709     -2.47639        -0.002603     -0.000654      0.004558
      1.57610      9.63015     -4.97030        -0.000326      0.006534      0.001468
      3.86814      5.76805     -4.45934         0.001017     -0.004884     -0.000584
     -1.28241     13.67439    -13.88817         0.010248     -0.010628      0.001528
      6.72648      1.72372      4.45859        -0.010900      0.010406     -0.000966
     -2.42704     15.29309    -11.90569         0.002206     -0.000803      0.014835
      7.87111      0.10504      2.47616        -0.002692     -0.000272     -0.015009
      1.92734      5.76902    -13.27776         0.002013     -0.006226      0.000350
      3.51667      9.62917      3.84818        -0.000745      0.005995     -0.000918
      0.49828      1.72499     -8.05491         0.003960      0.001775      0.005642
      4.94579     13.67336     -1.37473        -0.002172     -0.003020     -0.004978
      9.10553      1.72557     -5.83184         0.001230      0.001048     -0.005692
     -3.66133     13.67286     -3.59773        -0.002050     -0.002849      0.005533
     14.53813      0.10508      1.37336        -0.003615      0.000299      0.003011
     -9.09416     15.29324    -10.80295         0.004711     -0.002245     -0.002685
      0.78321      7.38809    -15.26104        -0.003102     -0.000769     -0.005136
      4.66079      8.01014      5.83145         0.003296      0.000801      0.005547
     -3.50514      7.38661     -1.12069         0.007215     -0.002221      0.000006
      8.94916      8.01164     -8.30873        -0.005153      0.001933      0.000304
     10.25010      0.10589     -3.84927         0.004649     -0.002294      0.000907
     -4.80584     15.29244     -5.58029        -0.006183      0.002363     -0.001480
     10.53451      5.76714      8.30800        -0.000757     -0.004818     -0.003458
     -5.09040      9.63118    -17.73748         0.000427      0.003244      0.002987
      1.92783      5.76808     -5.57951         0.001450     -0.006660     -0.000754
      3.51637      9.63019     -3.85005        -0.001084      0.005617      0.000706
      0.78307      7.38712     -3.59664        -0.002854     -0.000867      0.006499
      4.66115      8.01113     -5.83297         0.002744      0.000656     -0.004349
     10.24935      0.10507      3.84930         0.014544     -0.001081     -0.004758
     -4.80536     15.29306    -13.27887        -0.013802      0.000494      0.004952
      9.10474      1.72374      5.83177         0.006224      0.010292      0.008987
     -3.66069     13.67436    -15.26133        -0.006101     -0.010100     -0.009103
      0.49774      1.72558    -10.80158         0.005007      0.001039     -0.004423
      4.94628     13.67278      1.37195        -0.003041     -0.002761      0.004007
      2.72096      8.01163    -11.90471         0.002807      0.002036      0.005098
      2.72307      7.38656      2.47518        -0.002106     -0.001987     -0.005333
     10.53505      5.76898     -8.30796        -0.000992     -0.005050     -0.000780
     -5.09097      9.62917     -1.12152         0.001250      0.006390      0.000134
      1.57683      9.63113    -13.88809        -0.002998      0.003804      0.001136
      3.86719      5.76713      4.45851         0.003696     -0.003840     -0.001455
     14.53784      0.10586     -1.37368        -0.003373     -0.003634     -0.004473
     -9.09382     15.29246     -8.05596         0.004208      0.001875      0.004118
     -1.28240     13.67341     -4.97060         0.005506     -0.003403     -0.000734
      6.72652      1.72499     -4.45900        -0.004984      0.002088      0.000450
     -3.50454      7.38811    -17.73661         0.005111     -0.000690      0.000448
      8.94874      8.01015      8.30719        -0.007145      0.000882     -0.000231
     -2.42673     15.29321     -6.95343         0.000257     -0.001786     -0.005887
      7.87094      0.10513     -2.47602        -0.000516      0.001011      0.004397
 -----------------------------------------------------------------------------------
    total drift:                                0.001675      0.001570      0.000968


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1212.80674718 eV

  energy  without entropy=    -1212.80674718  energy(sigma->0) =    -1212.80674718
 


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


    POTLOK:  cpu time    0.7696: real time    0.7700


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


 stress matrix after NEB project (eV)
      0.08448      0.01207      0.04444
      0.01207      0.02221     -0.01825
      0.04444     -0.01825      0.02575
  FORCES: max atom, RMS     0.021491    0.010508
  FORCE total and by dimension    0.131249    0.020272
  Stress total and by dimension    0.114892    0.084476
 writing wavefunctions
     LOOP+:  cpu time   98.9582: real time   99.4371
    4ORBIT:  cpu time    0.0001: real time    0.0004
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.351   6.313   4.439  11.103
  2        0.351   6.313   4.439  11.102
  3        0.351   6.313   4.441  11.106
  4        0.351   6.313   4.441  11.106
  5        0.351   6.313   4.439  11.103
  6        0.351   6.313   4.440  11.103
  7        0.351   6.313   4.439  11.103
  8        0.351   6.313   4.440  11.103
  9        0.351   6.313   4.440  11.103
 10        0.351   6.313   4.439  11.103
 11        0.351   6.313   4.440  11.103
 12        0.351   6.313   4.439  11.103
 13        0.636   0.048   0.000   0.685
 14        0.636   0.048   0.000   0.685
 15        0.636   0.048   0.000   0.685
 16        0.636   0.048   0.000   0.685
 17        0.636   0.048   0.000   0.685
 18        0.636   0.048   0.000   0.685
 19        0.636   0.048   0.000   0.685
 20        0.636   0.048   0.000   0.685
 21        0.636   0.048   0.000   0.685
 22        0.636   0.048   0.000   0.685
 23        0.636   0.048   0.000   0.685
 24        0.636   0.048   0.000   0.685
 25        0.636   0.048   0.000   0.685
 26        0.636   0.048   0.000   0.685
 27        0.636   0.048   0.000   0.685
 28        0.636   0.048   0.000   0.685
 29        0.636   0.048   0.000   0.685
 30        0.636   0.048   0.000   0.685
 31        0.636   0.048   0.000   0.685
 32        0.636   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.685
 34        0.636   0.048   0.000   0.685
 35        0.636   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.685
 37        0.864   1.701   0.000   2.565
 38        0.864   1.701   0.000   2.565
 39        0.864   1.701   0.000   2.565
 40        0.864   1.701   0.000   2.565
 41        0.864   1.701   0.000   2.565
 42        0.864   1.701   0.000   2.565
 43        0.864   1.701   0.000   2.565
 44        0.864   1.701   0.000   2.565
 45        0.864   1.701   0.000   2.565
 46        0.864   1.701   0.000   2.565
 47        0.864   1.701   0.000   2.565
 48        0.864   1.701   0.000   2.565
 49        0.864   1.701   0.000   2.565
 50        0.864   1.701   0.000   2.565
 51        0.864   1.701   0.000   2.565
 52        0.864   1.701   0.000   2.565
 53        0.864   1.701   0.000   2.565
 54        0.864   1.701   0.000   2.565
 55        0.864   1.701   0.000   2.565
 56        0.864   1.701   0.000   2.565
 57        0.864   1.701   0.000   2.565
 58        0.864   1.701   0.000   2.565
 59        0.864   1.701   0.000   2.565
 60        0.864   1.701   0.000   2.565
 61        0.865   1.788   0.000   2.653
 62        0.865   1.788   0.000   2.653
 63        0.865   1.788   0.000   2.653
 64        0.865   1.788   0.000   2.653
 65        0.865   1.788   0.000   2.653
 66        0.865   1.788   0.000   2.653
 67        0.865   1.788   0.000   2.653
 68        0.865   1.788   0.000   2.653
 69        0.865   1.788   0.000   2.653
 70        0.865   1.788   0.000   2.653
 71        0.865   1.788   0.000   2.653
 72        0.865   1.788   0.000   2.653
 73        0.865   1.788   0.000   2.653
 74        0.865   1.788   0.000   2.653
 75        0.865   1.788   0.000   2.653
 76        0.865   1.788   0.000   2.653
 77        0.865   1.788   0.000   2.653
 78        0.865   1.788   0.000   2.653
 79        0.865   1.788   0.000   2.653
 80        0.865   1.788   0.000   2.653
 81        0.865   1.788   0.000   2.653
 82        0.865   1.788   0.000   2.653
 83        0.865   1.788   0.000   2.653
 84        0.865   1.788   0.000   2.653
 85        0.875   1.761   0.000   2.636
 86        0.875   1.761   0.000   2.636
 87        0.875   1.761   0.000   2.636
 88        0.875   1.761   0.000   2.636
 89        0.875   1.761   0.000   2.636
 90        0.875   1.761   0.000   2.636
 91        0.875   1.761   0.000   2.636
 92        0.874   1.761   0.000   2.635
 93        0.874   1.761   0.000   2.635
 94        0.874   1.761   0.000   2.635
 95        0.875   1.761   0.000   2.636
 96        0.875   1.761   0.000   2.636
 97        0.874   1.761   0.000   2.635
 98        0.874   1.761   0.000   2.635
 99        0.875   1.761   0.000   2.636
100        0.875   1.761   0.000   2.636
101        0.875   1.761   0.000   2.635
102        0.875   1.761   0.000   2.635
103        0.875   1.761   0.000   2.636
104        0.875   1.761   0.000   2.635
105        0.875   1.761   0.000   2.636
106        0.875   1.761   0.000   2.636
107        0.875   1.761   0.000   2.636
108        0.875   1.761   0.000   2.636
109        1.574   3.560   0.000   5.134
110        1.574   3.560   0.000   5.134
111        1.574   3.560   0.000   5.134
112        1.574   3.560   0.000   5.134
113        1.574   3.560   0.000   5.135
114        1.574   3.560   0.000   5.135
115        1.574   3.560   0.000   5.135
116        1.574   3.560   0.000   5.135
117        1.574   3.560   0.000   5.134
118        1.574   3.560   0.000   5.134
119        1.574   3.560   0.000   5.134
120        1.574   3.560   0.000   5.135
121        1.574   3.560   0.000   5.134
122        1.574   3.560   0.000   5.134
123        1.574   3.560   0.000   5.135
124        1.574   3.560   0.000   5.135
125        1.574   3.560   0.000   5.134
126        1.574   3.560   0.000   5.134
127        1.574   3.560   0.000   5.134
128        1.574   3.560   0.000   5.134
129        1.574   3.560   0.000   5.134
130        1.574   3.560   0.000   5.135
131        1.574   3.560   0.000   5.135
132        1.574   3.560   0.000   5.135
133        1.574   3.560   0.000   5.134
134        1.574   3.560   0.000   5.134
135        1.574   3.560   0.000   5.134
136        1.574   3.560   0.000   5.134
137        1.574   3.560   0.000   5.135
138        1.574   3.560   0.000   5.135
139        1.574   3.560   0.000   5.135
140        1.574   3.560   0.000   5.135
141        1.574   3.560   0.000   5.134
142        1.574   3.560   0.000   5.134
143        1.574   3.560   0.000   5.134
144        1.574   3.560   0.000   5.135
145        1.574   3.560   0.000   5.134
146        1.574   3.560   0.000   5.134
147        1.574   3.560   0.000   5.135
148        1.574   3.560   0.000   5.135
149        1.574   3.560   0.000   5.134
150        1.574   3.560   0.000   5.135
151        1.574   3.560   0.000   5.135
152        1.574   3.560   0.000   5.135
153        1.574   3.560   0.000   5.135
154        1.574   3.560   0.000   5.135
155        1.574   3.560   0.000   5.135
156        1.574   3.560   0.000   5.135
------------------------------------------------
tot      157.541 373.805  53.277 584.622
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.018  -0.001   1.420   1.437
  2       -0.018   0.001  -1.420  -1.437
  3       -0.017   0.001  -1.408  -1.425
  4        0.017  -0.001   1.408   1.425
  5       -0.018   0.001  -1.419  -1.436
  6        0.018  -0.001   1.419   1.436
  7        0.018  -0.001   1.419   1.436
  8       -0.018   0.001  -1.419  -1.436
  9        0.018  -0.001   1.419   1.436
 10       -0.018   0.001  -1.419  -1.436
 11        0.018  -0.001   1.419   1.436
 12       -0.018   0.001  -1.419  -1.436
 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   0.000   0.000  -0.000
 37       -0.000   0.000   0.000   0.000
 38        0.000  -0.000   0.000  -0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000  -0.000   0.000  -0.000
 44       -0.000   0.000   0.000   0.000
 45        0.000  -0.000   0.000  -0.000
 46       -0.000   0.000   0.000   0.000
 47        0.000  -0.000   0.000  -0.000
 48       -0.000   0.000   0.000   0.000
 49       -0.000   0.000   0.000   0.000
 50        0.000  -0.000   0.000  -0.000
 51       -0.000   0.000   0.000   0.000
 52        0.000  -0.000   0.000  -0.000
 53        0.000  -0.000   0.000  -0.000
 54       -0.000   0.000   0.000   0.000
 55        0.000   0.000   0.000   0.000
 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  -0.000
 69        0.000   0.000   0.000   0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.000   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  -0.000   0.000  -0.000
 81       -0.000  -0.000   0.000  -0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.001   0.000   0.001
 88       -0.000  -0.001   0.000  -0.001
 89       -0.000  -0.001   0.000  -0.001
 90        0.000   0.001   0.000   0.001
 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  -0.001   0.000  -0.001
 96        0.000   0.001   0.000   0.001
 97        0.000   0.001   0.000   0.001
 98       -0.000  -0.001   0.000  -0.001
 99        0.000   0.001   0.000   0.001
100       -0.000  -0.001   0.000  -0.001
101       -0.000  -0.001   0.000  -0.001
102        0.000   0.001   0.000   0.001
103        0.000   0.001   0.000   0.001
104       -0.000  -0.001   0.000  -0.001
105        0.000   0.000   0.000   0.000
106        0.000   0.000   0.000   0.000
107       -0.000  -0.001   0.000  -0.001
108        0.000   0.001   0.000   0.001
109       -0.000  -0.016   0.000  -0.016
110        0.000   0.016   0.000   0.016
111       -0.000  -0.016   0.000  -0.016
112        0.000   0.016   0.000   0.016
113        0.000   0.016   0.000   0.016
114       -0.000  -0.016   0.000  -0.016
115        0.000   0.016   0.000   0.016
116       -0.000  -0.016   0.000  -0.016
117        0.000   0.016   0.000   0.016
118       -0.000  -0.016   0.000  -0.016
119       -0.000  -0.016   0.000  -0.017
120        0.000   0.016   0.000   0.016
121        0.000   0.016   0.000   0.016
122       -0.000  -0.016   0.000  -0.016
123       -0.000  -0.016   0.000  -0.016
124        0.000   0.016   0.000   0.016
125        0.000   0.016   0.000   0.016
126       -0.000  -0.016   0.000  -0.016
127       -0.000  -0.016   0.000  -0.016
128        0.000   0.016   0.000   0.016
129        0.000   0.016   0.000   0.016
130       -0.000  -0.016   0.000  -0.016
131       -0.000  -0.016   0.000  -0.016
132        0.000   0.016   0.000   0.016
133       -0.000  -0.016   0.000  -0.016
134        0.000   0.016   0.000   0.016
135       -0.000  -0.016   0.000  -0.017
136        0.000   0.016   0.000   0.017
137       -0.000  -0.016   0.000  -0.016
138        0.000   0.016   0.000   0.016
139       -0.000  -0.016   0.000  -0.016
140        0.000   0.016   0.000   0.016
141       -0.000  -0.016   0.000  -0.016
142        0.000   0.016   0.000   0.016
143        0.000   0.016   0.000   0.016
144       -0.000  -0.016   0.000  -0.016
145        0.000   0.016   0.000   0.016
146       -0.000  -0.016   0.000  -0.016
147        0.000   0.016   0.000   0.016
148       -0.000  -0.016   0.000  -0.016
149       -0.000  -0.016   0.000  -0.016
150        0.000   0.016   0.000   0.016
151       -0.000  -0.016   0.000  -0.016
152        0.000   0.016   0.000   0.017
153        0.000   0.016   0.000   0.016
154       -0.000  -0.016   0.000  -0.016
155       -0.000  -0.016   0.000  -0.016
156        0.000   0.016   0.000   0.016
------------------------------------------------
tot        0.000   0.000  -0.000  -0.000
 

 total amount of memory used by VASP on root node   136809. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19630. kBytes
   fftplans  :      13655. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      28548. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      216.985
                            User time (sec):      211.997
                          System time (sec):        4.989
                         Elapsed time (sec):      220.179
  
                   Maximum memory used (kb):      416748.
                   Average memory used (kb):           0.
  
                          Minor page faults:       100895
                          Major page faults:            9
                 Voluntary context switches:        26693
