 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2018 03:33:06) gamma-only       
  
 executed on             LinuxIFC date 2018.09.01  14:36:36
 running on   96 total cores
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  24 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mo_sv 02Feb2006               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Mo_sv 02Feb2006               
   VRHFIN =Mo: 4p5s4d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1862.2866 eV,  136.8742 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mo_sv 02Feb2006                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   95.940; ZVAL   =   14.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)           
   ENMAX  =  242.676; ENMIN  =  182.007 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  446.014                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.563    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.641    radius for radial grids                                 
   RDEPT  =    2.031    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   11 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -19819.0341   2.0000                                         
     2  0  0.50     -2799.0127   2.0000                                         
     2  1  1.50     -2502.0276   6.0000                                         
     3  0  0.50      -476.4449   2.0000                                         
     3  1  1.50      -379.1496   6.0000                                         
     3  2  2.50      -220.9367  10.0000                                         
     4  0  0.50       -64.3378   2.0000                                         
     5  0  0.50        -4.0862   1.0000                                         
     4  1  1.50       -38.4773   6.0000                                         
     4  2  2.50        -3.7535   5.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -64.3377829     23  2.100                                             
     0     -4.0861640     23  2.400                                             
     1    -38.4772993     23  2.100                                             
     1     13.6058260     23  2.100                                             
     2     -3.7534941     23  2.400                                             
     2     -5.1140767     23  2.400                                             
     3     -4.0817478     23  2.500                                             
  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
  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
    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:          For very  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Mo_sv 02Feb2006               :
 energy of atom  1       EATOM=-1862.2866
 kinetic energy error for atom=    0.0070 (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: Mo  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: Mo  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.944  0.506  0.497- 111 2.06 133 2.07 109 2.08 135 2.09   2 2.11
   2  0.056  0.494  0.503- 112 2.06 134 2.07 110 2.08 136 2.09   1 2.11
   3  0.506  0.944  0.053- 113 2.06 138 2.07 115 2.08 140 2.09   4 2.11
   4  0.494  0.056  0.947- 114 2.06 137 2.07 116 2.08 139 2.09   3 2.11
   5  0.944  0.506  0.053- 147 2.06 117 2.07 143 2.08 125 2.09   6 2.11
   6  0.056  0.495  0.947- 148 2.06 118 2.07 144 2.08 126 2.09   5 2.11
   7  0.943  0.057  0.500- 149 2.07 141 2.07 119 2.07 123 2.07   8 2.11
   8  0.057  0.943  0.500- 120 2.07 150 2.07 124 2.07 142 2.07   7 2.11
   9  0.505  0.944  0.497- 151 2.06 130 2.07 155 2.08 122 2.09  10 2.11
  10  0.494  0.056  0.503- 152 2.06 129 2.07 156 2.08 121 2.09   9 2.11
  11  0.499  0.502  0.934- 146 2.04 154 2.04 127 2.05 131 2.07  12 2.68
  12  0.503  0.496  0.075- 157 1.72 145 2.04 153 2.05 128 2.08 132 2.12  11 2.68
  13  0.013  0.526  0.230-  85 1.09
  14  0.987  0.475  0.769-  86 1.09
  15  0.224  0.224  0.538-  87 1.09
  16  0.776  0.776  0.462-  88 1.09
  17  0.224  0.224  0.014-  89 1.09
  18  0.776  0.776  0.986-  90 1.09
  19  0.525  0.013  0.231-  91 1.09
  20  0.474  0.987  0.769-  92 1.09
  21  0.000  0.231  0.235-  93 1.09
  22  1.000  0.769  0.765-  94 1.09
  23  1.000  0.232  0.533-  95 1.09
  24  0.000  0.769  0.466-  96 1.09
  25  0.528  0.234  0.232-  97 1.09
  26  0.474  0.765  0.768-  98 1.09
  27  0.231  1.000  0.235-  99 1.09
  28  0.768  0.000  0.765- 100 1.09
  29  0.236  0.526  0.007- 101 1.09
  30  0.766  0.472  0.994- 102 1.09
  31  0.236  0.525  0.233- 103 1.09
  32  0.765  0.472  0.768- 104 1.09
  33  0.231  0.000  0.534- 105 1.09
  34  0.769  1.000  0.467- 106 1.09
  35  0.528  0.234  0.006- 107 1.09
  36  0.474  0.764  0.994- 108 1.09
  37  0.077  0.520  0.331- 136 1.29 109 1.29  61 1.48
  38  0.923  0.480  0.669- 135 1.29 110 1.29  62 1.48
  39  0.066  0.328  0.530- 133 1.29 112 1.29  63 1.47
  40  0.935  0.672  0.470- 134 1.29 111 1.29  64 1.47
  41  0.328  0.065  0.076- 138 1.29 114 1.29  65 1.47
  42  0.672  0.934  0.924- 137 1.29 113 1.29  66 1.47
  43  0.520  0.076  0.072- 139 1.29 115 1.29  67 1.48
  44  0.480  0.923  0.928- 140 1.29 116 1.29  68 1.48
  45  0.066  0.329  0.076- 117 1.29 148 1.29  69 1.47
  46  0.934  0.672  0.924- 118 1.29 147 1.29  70 1.47
  47  0.070  0.070  0.528- 119 1.29 150 1.29  71 1.47
  48  0.930  0.930  0.472- 120 1.29 149 1.29  72 1.47
  49  0.520  0.076  0.331- 121 1.29 155 1.29  73 1.48
  50  0.480  0.923  0.669- 122 1.29 156 1.29  74 1.48
  51  0.070  0.070  0.332- 124 1.29 141 1.29  75 1.47
  52  0.930  0.930  0.668- 123 1.29 142 1.29  76 1.47
  53  0.077  0.520  0.072- 126 1.29 143 1.29  77 1.48
  54  0.923  0.480  0.928- 125 1.29 144 1.29  78 1.48
  55  0.334  0.522  0.072- 128 1.28 154 1.29  79 1.48
  56  0.668  0.472  0.930- 153 1.29 127 1.29  80 1.48
  57  0.328  0.066  0.530- 130 1.29 152 1.29  81 1.46
  58  0.672  0.934  0.470- 129 1.29 151 1.29  82 1.47
  59  0.527  0.332  0.071- 131 1.29 145 1.29  83 1.48
  60  0.476  0.666  0.929- 132 1.28 146 1.30  84 1.48
  61  0.120  0.526  0.241-  85 1.40 103 1.40  37 1.48
  62  0.881  0.473  0.759-  86 1.40 104 1.40  38 1.48
  63  0.107  0.237  0.537-  87 1.40  95 1.40  39 1.47
  64  0.893  0.763  0.463-  88 1.40  96 1.40  40 1.47
  65  0.237  0.107  0.119-  89 1.40  99 1.40  41 1.47
  66  0.763  0.893  0.881-  90 1.40 100 1.40  42 1.47
  67  0.527  0.119  0.114-  91 1.40 107 1.40  43 1.48
  68  0.474  0.881  0.886-  92 1.40 108 1.40  44 1.48
  69  0.107  0.237  0.119-  89 1.40  93 1.40  45 1.47
  70  0.893  0.763  0.881-  90 1.40  94 1.40  46 1.47
  71  0.110  0.111  0.536- 105 1.40  95 1.40  47 1.47
  72  0.890  0.889  0.464- 106 1.40  96 1.40  48 1.47
  73  0.527  0.119  0.241-  91 1.40  97 1.40  49 1.48
  74  0.474  0.881  0.759-  92 1.40  98 1.40  50 1.48
  75  0.111  0.110  0.243-  93 1.40  99 1.40  51 1.47
  76  0.889  0.890  0.757-  94 1.40 100 1.40  52 1.47
  77  0.119  0.526  0.114-  85 1.40 101 1.40  53 1.48
  78  0.881  0.473  0.887-  86 1.40 102 1.40  54 1.48
  79  0.245  0.527  0.115- 101 1.40 103 1.40  55 1.48
  80  0.757  0.470  0.887- 102 1.40 104 1.40  56 1.48
  81  0.237  0.107  0.537-  87 1.40 105 1.40  57 1.46
  82  0.763  0.893  0.463-  88 1.40 106 1.40  58 1.47
  83  0.530  0.243  0.114-  97 1.40 107 1.40  59 1.48
  84  0.472  0.756  0.886-  98 1.40 108 1.40  60 1.48
  85  0.078  0.527  0.198-  13 1.09  77 1.40  61 1.40
  86  0.922  0.473  0.802-  14 1.09  62 1.40  78 1.40
  87  0.192  0.192  0.539-  15 1.09  63 1.40  81 1.40
  88  0.808  0.808  0.461-  16 1.09  82 1.40  64 1.40
  89  0.192  0.192  0.077-  17 1.09  69 1.40  65 1.40
  90  0.808  0.808  0.923-  18 1.09  66 1.40  70 1.40
  91  0.527  0.077  0.198-  19 1.09  67 1.40  73 1.40
  92  0.473  0.923  0.802-  20 1.09  74 1.40  68 1.40
  93  0.066  0.196  0.202-  21 1.09  69 1.40  75 1.40
  94  0.934  0.804  0.798-  22 1.09  70 1.40  76 1.40
  95  0.066  0.196  0.536-  23 1.09  63 1.40  71 1.40
  96  0.935  0.804  0.464-  24 1.09  64 1.40  72 1.40
  97  0.529  0.201  0.198-  25 1.09  73 1.40  83 1.40
  98  0.473  0.798  0.801-  26 1.09  84 1.40  74 1.40
  99  0.196  0.066  0.202-  27 1.09  65 1.40  75 1.40
 100  0.804  0.934  0.798-  28 1.09  66 1.40  76 1.40
 101  0.203  0.527  0.072-  29 1.09  77 1.40  79 1.40
 102  0.798  0.471  0.929-  30 1.09  78 1.40  80 1.40
 103  0.203  0.526  0.199-  31 1.09  61 1.40  79 1.40
 104  0.798  0.471  0.802-  32 1.09  62 1.40  80 1.40
 105  0.196  0.066  0.536-  33 1.09  81 1.40  71 1.40
 106  0.804  0.934  0.464-  34 1.09  82 1.40  72 1.40
 107  0.529  0.201  0.071-  35 1.09  67 1.40  83 1.40
 108  0.473  0.797  0.928-  36 1.09  68 1.40  84 1.40
 109  0.999  0.522  0.368-  37 1.29   1 2.08
 110  0.001  0.478  0.633-  38 1.29   2 2.08
 111  0.892  0.637  0.472-  40 1.29   1 2.06
 112  0.109  0.363  0.528-  39 1.29   2 2.06
 113  0.637  0.891  0.999-  42 1.29   3 2.06
 114  0.363  0.108  0.001-  41 1.29   4 2.06
 115  0.522  0.999  0.112-  43 1.29   3 2.08
 116  0.478  0.001  0.889-  44 1.29   4 2.08
 117  0.990  0.374  0.115-  45 1.29   5 2.07
 118  0.010  0.626  0.885-  46 1.29   6 2.07
 119  0.992  0.113  0.523-  47 1.29   7 2.07
 120  0.008  0.887  0.477-  48 1.29   8 2.07
 121  0.511  0.118  0.374-  49 1.29  10 2.09
 122  0.489  0.882  0.626-  50 1.29   9 2.09
 123  0.887  0.008  0.629-  52 1.29   7 2.07
 124  0.113  0.992  0.371-  51 1.29   8 2.07
 125  0.882  0.489  0.002-  54 1.29   5 2.09
 126  0.118  0.511  0.998-  53 1.29   6 2.09
 127  0.628  0.478  0.888-  56 1.29  11 2.05
 128  0.374  0.515  0.114-  55 1.28  12 2.08
 129  0.626  0.010  0.479-  58 1.29  10 2.07
 130  0.374  0.990  0.521-  57 1.29   9 2.07
 131  0.522  0.372  0.994-  59 1.29  11 2.07
 132  0.482  0.628  0.004-  60 1.28  12 2.12
 133  0.990  0.374  0.521-  39 1.29   1 2.07
 134  0.010  0.626  0.479-  40 1.29   2 2.07
 135  0.882  0.489  0.626-  38 1.29   1 2.09
 136  0.118  0.511  0.374-  37 1.29   2 2.09
 137  0.626  0.010  0.885-  42 1.29   4 2.07
 138  0.374  0.990  0.115-  41 1.29   3 2.07
 139  0.511  0.117  0.998-  43 1.29   4 2.09
 140  0.489  0.882  0.002-  44 1.29   3 2.09
 141  0.992  0.113  0.371-  51 1.29   7 2.07
 142  0.007  0.887  0.629-  52 1.29   8 2.07
 143  0.999  0.522  0.111-  53 1.29   5 2.08
 144  0.001  0.478  0.889-  54 1.29   6 2.08
 145  0.526  0.369  0.112-  59 1.29  12 2.04
 146  0.476  0.630  0.888-  60 1.30  11 2.04
 147  0.892  0.637  0.999-  46 1.29   5 2.06
 148  0.109  0.363  0.001-  45 1.29   6 2.06
 149  0.887  0.008  0.477-  48 1.29   7 2.07
 150  0.113  0.992  0.523-  47 1.29   8 2.07
 151  0.637  0.891  0.472-  58 1.29   9 2.06
 152  0.363  0.108  0.528-  57 1.29  10 2.06
 153  0.631  0.472  0.007-  56 1.29  12 2.05
 154  0.371  0.524  0.994-  55 1.29  11 2.04
 155  0.522  0.999  0.368-  49 1.29   9 2.08
 156  0.478  0.001  0.633-  50 1.29  10 2.08
 157  0.484  0.527  0.155-  12 1.72
 

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=    468
   number of dos      NEDOS =    301   number of ions     NIONS =    157
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  26402
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  288
   support grid    NGXF=   288 NGYF=  288 NGZF=  288
   ions per type =              12  24  72  49
   NGX,Y,Z   is equivalent  to a cutoff of  12.39, 12.38, 12.51 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.78, 24.77, 25.01 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Mo  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.  35.92 35.94 35.59*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.853E-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 =  95.94  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  14.00  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 =     774.0000    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 =  0.53E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.74       214.19
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.880014  1.662985 10.536681  0.774424
  Thomas-Fermi vector in A             =   2.000316
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of 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), +10 PAW based schemes


 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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 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
   LLRAUG    =     F  two centre corrections for induced 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           81
 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 :     4983.07
      direct lattice vectors                 reciprocal lattice vectors
    19.319000000  0.000000000  0.000000000     0.051762514 -0.032782490 -0.020170008
    10.342779854 16.330921629  0.000000000     0.000000000  0.061233531 -0.020279786
     9.467350341  5.230892804 15.794349844     0.000000000  0.000000000  0.063313781

  length of vectors
    19.319000000 19.330600000 19.143000000     0.064504873  0.064504380  0.063313781


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4983.07
      direct lattice vectors                 reciprocal lattice vectors
    19.319000000  0.000000000  0.000000000     0.051762514 -0.032782490 -0.020170008
    10.342779854 16.330921629  0.000000000     0.000000000  0.061233531 -0.020279786
     9.467350341  5.230892804 15.794349844     0.000000000  0.000000000  0.063313781

  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) 
   0.94426842  0.50565406  0.49680108
   0.05594432  0.49440458  0.50326161
   0.50562239  0.94390874  0.05349761
   0.49434067  0.05570351  0.94676578
   0.94431565  0.50567279  0.05338808
   0.05590535  0.49454536  0.94662396
   0.94329819  0.05670185  0.49984710
   0.05661282  0.94339486  0.50006617
   0.50544092  0.94403243  0.49707966
   0.49440744  0.05567003  0.50327491
   0.49911315  0.50159581  0.93394538
   0.50271162  0.49623659  0.07467544
   0.01336666  0.52594443  0.23046596
   0.98652637  0.47504384  0.76945111
   0.22437152  0.22434788  0.53784170
   0.77571164  0.77559470  0.46206714
   0.22439175  0.22427036  0.01352509
   0.77567037  0.77563651  0.98638438
   0.52514620  0.01299729  0.23106807
   0.47421370  0.98687073  0.76949606
   0.00005721  0.23144881  0.23514295
   0.99997319  0.76869557  0.76473233
   0.99976044  0.23155381  0.53349648
   0.00026983  0.76856625  0.46635918
   0.52789808  0.23424395  0.23161637
   0.47373351  0.76465868  0.76828740
   0.23147700  0.99978173  0.23528161
   0.76841245  0.00019268  0.76471524
   0.23563635  0.52599750  0.00680497
   0.76551686  0.47169649  0.99413842
   0.23608795  0.52495161  0.23261926
   0.76549931  0.47230167  0.76820509
   0.23126336  0.00001523  0.53354586
   0.76859638  0.99996194  0.46650543
   0.52764033  0.23401984  0.00618449
   0.47430373  0.76436410  0.99350148
   0.07676185  0.52021553  0.33143308
   0.92349248  0.47979043  0.66871952
   0.06562051  0.32848728  0.52984264
   0.93452390  0.67154805  0.47009976
   0.32846838  0.06545604  0.07624752
   0.67150690  0.93433977  0.92384430
   0.52042035  0.07607964  0.07211566
   0.47971538  0.92345184  0.92817622
   0.06579943  0.32850859  0.07616901
   0.93445640  0.67164582  0.92381834
   0.06959558  0.06986798  0.52812810
   0.93031947  0.93022794  0.47180100
   0.52024597  0.07632257  0.33149829
   0.47975539  0.92333324  0.66880309
   0.06981790  0.06974412  0.33241824
   0.93009572  0.93034772  0.66751402
   0.07680829  0.52036223  0.07184151
   0.92342038  0.47979216  0.92823194
   0.33439744  0.52245226  0.07180859
   0.66796593  0.47217854  0.92968436
   0.32835832  0.06554284  0.52998889
   0.67150896  0.93416338  0.47040746
   0.52707662  0.33190090  0.07054865
   0.47606878  0.66639201  0.92884608
   0.11956895  0.52616939  0.24090514
   0.88097231  0.47323563  0.75942411
   0.10687910  0.23678282  0.53736685
   0.89318944  0.76325302  0.46252806
   0.23677502  0.10683145  0.11909132
   0.76320923  0.89310396  0.88089729
   0.52690076  0.11859034  0.11378373
   0.47366836  0.88077349  0.88637203
   0.10706780  0.23673765  0.11903244
   0.89305832  0.76335157  0.88091375
   0.11038440  0.11065750  0.53571563
   0.88956054  0.88941024  0.46420967
   0.52688593  0.11869344  0.24077281
   0.47356851  0.88082078  0.75936079
   0.11063198  0.11049906  0.24327750
   0.88931615  0.88956931  0.75665539
   0.11947960  0.52641638  0.11373877
   0.88094057  0.47312701  0.88658287
   0.24459540  0.52686408  0.11466379
   0.75701044  0.46956867  0.88665568
   0.23663472  0.10694751  0.53745865
   0.76329143  0.89293027  0.46269458
   0.52999610  0.24278893  0.11351464
   0.47229308  0.75610111  0.88593137
   0.07776635  0.52697723  0.19781061
   0.92248764  0.47311502  0.80231919
   0.19194649  0.19199176  0.53876608
   0.80809293  0.80794772  0.46121747
   0.19205221  0.19192016  0.07739920
   0.80801922  0.80804844  0.92255269
   0.52702324  0.07705780  0.19803601
   0.47304581  0.92252902  0.80226284
   0.06575446  0.19618383  0.20200515
   0.93428347  0.80392391  0.79791382
   0.06550184  0.19628486  0.53621960
   0.93451451  0.80379547  0.46367404
   0.52878537  0.20145783  0.19834815
   0.47273115  0.79761013  0.80146192
   0.19624412  0.06553491  0.20208682
   0.80369018  0.93445743  0.79789609
   0.20282724  0.52692708  0.07194092
   0.79827361  0.47091458  0.92894485
   0.20306656  0.52630433  0.19921175
   0.79820054  0.47126123  0.80170821
   0.19604205  0.06570895  0.53626835
   0.80386283  0.93426821  0.46377534
   0.52863455  0.20146187  0.07134767
   0.47307618  0.79746431  0.92839846
   0.99916224  0.52201513  0.36750167
   0.00100219  0.47818112  0.63257685
   0.89153943  0.63717685  0.47196625
   0.10859942  0.36279660  0.52806036
   0.63723116  0.89129482  0.99927380
   0.36281826  0.10847504  0.00080915
   0.52204044  0.99857406  0.11177352
   0.47791918  0.00105978  0.88856206
   0.99005715  0.37412571  0.11490818
   0.01024933  0.62606078  0.88509183
   0.99223220  0.11318487  0.52315480
   0.00766926  0.88691885  0.47679772
   0.51076835  0.11759006  0.37387421
   0.48916354  0.88208472  0.62642148
   0.88677963  0.00770974  0.62850894
   0.11312265  0.99239480  0.37144106
   0.88225159  0.48928369  0.00236794
   0.11798804  0.51091225  0.99765993
   0.62833820  0.47794562  0.88773708
   0.37403752  0.51522236  0.11407497
   0.62593380  0.00992269  0.47899534
   0.37388717  0.98973880  0.52148522
   0.52234038  0.37174399  0.99443979
   0.48150664  0.62803136  0.00376590
   0.98980921  0.37416304  0.52120601
   0.01029358  0.62591894  0.47879147
   0.88225662  0.48929813  0.62621444
   0.11792175  0.51072078  0.37398184
   0.62581984  0.01018998  0.88515831
   0.37409244  0.98962570  0.11497276
   0.51086360  0.11743347  0.99792205
   0.48921682  0.88220945  0.00236414
   0.99241858  0.11308610  0.37120426
   0.00749298  0.88701634  0.62872167
   0.99927058  0.52204220  0.11144555
   0.00089911  0.47830461  0.88850318
   0.52628880  0.36901793  0.11172033
   0.47578291  0.62991814  0.88757626
   0.89156576  0.63723158  0.99926747
   0.10872171  0.36294265  0.00072874
   0.88696689  0.00762361  0.47655333
   0.11293601  0.99247374  0.52337893
   0.63704672  0.89121093  0.47238095
   0.36283335  0.10845575  0.52804516
   0.63056344  0.47199168  0.00725323
   0.37074598  0.52415524  0.99353631
   0.52168874  0.99886656  0.36779545
   0.47813704  0.00085211  0.63250087
   0.48441846  0.52664585  0.15467873
 
 position of ions in cartesian coordinates  (Angst):
  28.17558000 10.85651000  7.84665000
  10.95886000 10.70659000  7.94869000
  20.03724000 15.69474000  0.84496000
  19.08966000  5.86212000 14.95355000
  23.97874000  8.53737000  0.84323000
  15.15703000 13.02807000 14.95131000
  23.54226000  3.54064000  7.89476000
  15.58533000 18.02230000  7.89822000
  24.23456000 18.01709000  7.85105000
  14.89192000  3.54172000  7.94890000
  23.67225000 13.07689000 14.75106000
  15.55133000  8.49462000  1.17945000
   7.87986000  9.79470000  3.64006000
  31.25664000 11.78282000 12.15298000
  11.74695000  6.47720000  8.49486000
  27.38233000 15.08320000  7.29805000
   6.78265000  3.73329000  0.21362000
  32.34586000 17.82653000 15.57930000
  12.46733000  1.42095000  3.64957000
  26.65341000 20.14166000 12.15369000
   4.62111000  5.00978000  3.71393000
  34.50892000 16.55374000 12.07845000
  26.76008000  6.57215000  8.42623000
  12.36951000 14.99087000  7.36584000
  14.81399000  5.03698000  3.65823000
  24.33440000 16.50641000 12.13460000
  17.03992000 17.55809000  3.71612000
  22.08678000  4.00329000 12.07818000
  10.05696000  8.62562000  0.10748000
  29.07953000 12.90347000 15.70177000
  12.19273000  9.78975000  3.67407000
  26.94646000 11.73152000 12.13330000
   9.51920000  2.79117000  8.42701000
  29.60747000 18.77054000  7.36815000
  12.67245000  3.85411000  0.09768000
  26.47455000 17.67967000 15.69171000
  10.00123000 10.22929000  5.23477000
  29.13432000 11.33342000 10.56199000
   9.68140000  8.13605000  8.36852000
  29.45034000 13.42604000  7.42492000
   7.74454000  1.46780000  1.20428000
  31.38287000 20.09116000 14.59152000
  11.52362000  1.61968000  1.13902000
  27.60605000 19.93601000 14.65994000
   5.38999000  5.76328000  1.20304000
  33.74556000 15.80099000 14.59111000
   7.06712000  3.90359000  8.34144000
  32.06069000 17.65942000  7.45179000
  13.97843000  2.98045000  5.23580000
  25.15002000 18.57732000 10.56331000
   5.21728000  2.87783000  5.25033000
  33.91049000 18.68513000 10.54295000
   7.54600000  8.87379000  1.13469000
  31.58984000 12.69093000 14.66082000
  12.54367000  8.90775000  1.13417000
  26.58972000 12.57419000 14.68376000
  12.03904000  3.84269000  8.37083000
  27.08824000 17.71640000  7.42978000
  14.28328000  5.78928000  1.11427000
  24.88323000 15.74149000 14.67052000
  10.03274000  9.85298000  3.80494000
  29.10381000 11.70084000 11.99461000
   9.60123000  6.67779000  8.48736000
  29.52860000 14.88406000  7.30533000
   6.80667000  2.36761000  1.88097000
  32.32138000 19.19309000 13.91320000
  12.48298000  2.53188000  1.79714000
  26.65204000 19.02036000 13.99967000
   5.64389000  4.48879000  1.88004000
  33.48809000 17.07420000 13.91346000
   8.34883000  4.60941000  8.46128000
  30.77923000 16.95312000  7.33189000
  13.68601000  3.19783000  3.80285000
  25.44814000 18.35675000 11.99361000
   5.58336000  3.07711000  3.84241000
  33.54484000 18.48547000 11.95088000
   8.82964000  9.19182000  1.79643000
  30.30593000 12.36422000 14.00300000
  11.26014000  9.20397000  1.81104000
  27.87561000 12.30649000 14.00415000
  10.76599000  4.55794000  8.48881000
  28.36190000 17.00268000  7.30796000
  13.82479000  4.55875000  1.79289000
  25.33184000 16.98204000 13.99271000
   8.82552000  9.64075000  3.12429000
  30.31070000 11.92325000 12.67211000
  10.79463000  5.95363000  8.50946000
  28.33448000 15.60711000  7.28463000
   6.42801000  3.53910000  1.22247000
  32.70172000 18.02195000 14.57112000
  12.85343000  2.29433000  3.12785000
  26.27559000 19.26230000 12.67122000
   5.21185000  4.26053000  3.19054000
  33.91836000 17.30262000 12.60253000
   8.37214000  6.01042000  8.46924000
  30.75713000 15.55215000  7.32343000
  14.17707000  4.32753000  3.13278000
  24.96992000 17.21807000 12.65857000
   6.38228000  2.12734000  3.19183000
  32.74534000 19.43426000 12.60225000
  10.04940000  8.98152000  1.13626000
  29.08706000 12.54968000 14.67208000
  11.25250000  9.63709000  3.14642000
  27.88464000 11.88978000 12.66246000
   9.54399000  3.87825000  8.47001000
  29.58348000 17.68342000  7.32503000
  12.97184000  3.66327000  1.12689000
  26.17683000 17.87968000 14.66345000
  28.18117000 10.44735000  5.80445000
  10.95391000 11.11808000  9.99114000
  28.28210000 12.87449000  7.45440000
  10.84969000  8.68703000  8.34037000
  30.98961000 19.78276000 15.78288000
   8.13888000  1.77573000  0.01278000
  21.47153000 16.89231000  1.76539000
  17.65621000  4.66528000 14.03426000
  24.08429000  6.71089000  1.81490000
  15.05269000 14.85397000 13.97945000
  25.29247000  4.58498000  8.26289000
  13.83538000 16.97828000  7.53071000
  14.62334000  3.87605000  5.90510000
  24.50391000 17.68200000  9.89392000
  23.16175000  3.41357000  9.92689000
  15.96610000 18.14969000  5.86667000
  22.12719000  8.00284000  0.03740000
  17.00886000 13.56232000 15.75739000
  25.48667000 12.44895000 14.02123000
  13.63485000  9.01077000  1.80174000
  16.72986000  2.66762000  7.56542000
  22.39686000 18.89118000  8.23652000
  23.35067000 11.27273000 15.70653000
  15.83347000 10.27603000  0.05948000
  27.92645000  8.83680000  8.23211000
  11.20549000 12.72634000  7.56220000
  28.03361000 11.26635000  9.89065000
  11.10102000 10.29680000  5.90680000
  20.57571000  4.79658000 13.98050000
  18.55106000 16.76291000  1.81592000
  20.53164000  7.13782000 15.76153000
  18.59806000 14.41966000  0.03734000
  23.85648000  3.78853000  5.86293000
  15.27130000 17.77457000  9.93025000
  25.75937000  9.10839000  1.76021000
  13.37614000 12.45882000 14.03333000
  15.04174000  6.61080000  1.76455000
  24.10975000 14.92996000 14.01869000
  33.27532000 15.63364000 15.78278000
   5.86113000  5.93100000  0.01151000
  21.72586000  2.61730000  7.52685000
  17.40176000 18.94575000  8.26643000
  25.99690000 17.02527000  7.46095000
  13.13050000  4.53333000  8.34013000
  17.13223000  7.74600000  0.11456000
  21.98982000 13.75702000 15.69226000
  23.89161000 18.23631000  5.80909000
  15.23405000  3.32246000  9.98994000
  16.26986000  9.40972000  2.44305000
 


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


 use parallel FFT for orbitals z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   67061

 maximum and minimum number of plane-waves per node :      2800     2788

 maximum number of plane-waves:     67061
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -30   IYMIN=  -30   IZMIN=    0


 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 MPI-rank0   115623. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       8646. kBytes
   fftplans  :      11053. kBytes
   grid      :      34007. kBytes
   one-center:        108. kBytes
   wavefun   :      31809. kBytes
 
     INWAV:  cpu time    2.2093: real time    2.2617
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =288   NGY  =288   NGZ  =288)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          425 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.104
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0047: real time    0.0047


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


    POTLOK:  cpu time    0.5003: real time    0.5014
    SETDIJ:  cpu time    0.0291: real time    0.0291
    TRIAL :  cpu time    4.9927: real time    5.0051
    CORREC:  cpu time    1.8753: real time    1.8797
    CHARGE:  cpu time    0.4910: real time    0.4920
    --------------------------------------------
      LOOP:  cpu time    7.9043: real time    7.9246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1219698E+04  (-0.1188350E-05)
 number of electron     774.0000034 magnetization       1.9999999
 augmentation part       68.2608697 magnetization       0.4712331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       660.36842237
  Ewald energy   TEWEN  =     35380.08447783
  -Hartree energ DENC   =    -83295.79353394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3235.49660103
  PAW double counting   =     78840.81242178   -78802.20802923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11665.76223097
  atomic energy  EATOM  =     54427.30400708
  ---------------------------------------------------
  free energy    TOTEN  =     -1219.69786406 eV

  energy without entropy =    -1219.69786406  energy(sigma->0) =    -1219.69786406


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




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


    POTLOK:  cpu time    0.4922: real time    0.4932
    SETDIJ:  cpu time    0.0291: real time    0.0291
    TRIAL :  cpu time    4.9879: real time    4.9984
    CORREC:  cpu time    1.8757: real time    1.8798
    CHARGE:  cpu time    0.4963: real time    0.4971
    --------------------------------------------
      LOOP:  cpu time    7.8831: real time    7.9113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216235E-05  (-0.7063428E-06)
 number of electron     774.0000034 magnetization       1.9999999
 augmentation part       68.2608931 magnetization       0.4712329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       660.36842237
  Ewald energy   TEWEN  =     35380.08447783
  -Hartree energ DENC   =    -83295.82133406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3235.49720958
  PAW double counting   =     78840.80128235   -78802.19651120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11665.73541922
  atomic energy  EATOM  =     54427.30400708
  ---------------------------------------------------
  free energy    TOTEN  =     -1219.69786528 eV

  energy without entropy =    -1219.69786528  energy(sigma->0) =    -1219.69786528


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




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


    POTLOK:  cpu time    0.4971: real time    0.4981
    SETDIJ:  cpu time    0.0288: real time    0.0288
    TRIAL :  cpu time    5.0004: real time    5.0101
    CORREC:  cpu time    1.8765: real time    1.8793
    EDDIAG:  cpu time    1.5968: real time    1.6002
    CHARGE:  cpu time    0.4882: real time    0.4892
    --------------------------------------------
      LOOP:  cpu time    9.4895: real time    9.5231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7352937E-06  (-0.3262239E-06)
 number of electron     774.0000034 magnetization       1.9999999
 augmentation part       68.2608639 magnetization       0.4712305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       660.36842237
  Ewald energy   TEWEN  =     35380.08447783
  -Hartree energ DENC   =    -83295.83472636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3235.49753183
  PAW double counting   =     78840.78036731   -78802.17547506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11665.72247101
  atomic energy  EATOM  =     54427.30400708
  ---------------------------------------------------
  free energy    TOTEN  =     -1219.69786601 eV

  energy without entropy =    -1219.69786601  energy(sigma->0) =    -1219.69786601


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


  average scaling for gradient   0.9871


 average (electrostatic) potential at core
  the test charge radii are     1.0818  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -83.6339       2 -83.6361       3 -83.6220       4 -83.6205       5 -83.6369
       6 -83.6354       7 -83.6029       8 -83.6031       9 -83.6290      10 -83.6306
      11 -83.6603      12 -84.9637      13 -40.0995      14 -40.1115      15 -40.0364
      16 -40.0391      17 -40.0368      18 -40.0303      19 -40.1107      20 -40.0749
      21 -40.0968      22 -40.1023      23 -40.1066      24 -40.0943      25 -40.1725
      26 -40.1131      27 -40.0904      28 -40.1032      29 -40.1540      30 -40.1624
      31 -40.1088      32 -40.1797      33 -40.1031      34 -40.0977      35 -40.1811
      36 -40.0289      37 -59.6989      38 -59.7118      39 -59.6746      40 -59.6725
      41 -59.6631      42 -59.6649      43 -59.7015      44 -59.6761      45 -59.6735
      46 -59.6741      47 -59.6625      48 -59.6591      49 -59.7043      50 -59.6912
      51 -59.6585      52 -59.6620      53 -59.7065      54 -59.7075      55 -59.9187
      56 -60.0049      57 -59.6713      58 -59.6705      59 -60.0236      60 -59.7954
      61 -57.3858      62 -57.4092      63 -57.2992      64 -57.2948      65 -57.2917
      66 -57.2945      67 -57.4054      68 -57.3456      69 -57.2945      70 -57.2957
      71 -57.3228      72 -57.3180      73 -57.4053      74 -57.3535      75 -57.3169
      76 -57.3210      77 -57.3900      78 -57.4069      79 -57.4309      80 -57.4777
      81 -57.2971      82 -57.2945      83 -57.4793      84 -57.3597      85 -57.1541
      86 -57.1689      87 -57.0477      88 -57.0463      89 -57.0445      90 -57.0435
      91 -57.1671      92 -57.1220      93 -57.1097      94 -57.1127      95 -57.1168
      96 -57.1103      97 -57.2144      98 -57.1467      99 -57.1080     100 -57.1142
     101 -57.1926     102 -57.2155     103 -57.1814     104 -57.2183     105 -57.1140
     106 -57.1109     107 -57.2184     108 -57.1244     109 -78.7901     110 -78.7995
     111 -78.8263     112 -78.8245     113 -78.8130     114 -78.8154     115 -78.7924
     116 -78.7726     117 -78.8316     118 -78.8345     119 -78.8004     120 -78.7964
     121 -78.7969     122 -78.7871     123 -78.7989     124 -78.7950     125 -78.7969
     126 -78.7980     127 -79.0811     128 -79.0794     129 -78.8297     130 -78.8317
     131 -79.0756     132 -78.8307     133 -78.8344     134 -78.8314     135 -78.8026
     136 -78.7890     137 -78.8237     138 -78.8197     139 -78.7964     140 -78.7696
     141 -78.7956     142 -78.7985     143 -78.7957     144 -78.7971     145 -79.2977
     146 -78.9223     147 -78.8256     148 -78.8254     149 -78.7970     150 -78.7999
     151 -78.8228     152 -78.8239     153 -79.2598     154 -79.0199     155 -78.7965
     156 -78.7856     157 -77.7584
 
 
 
 E-fermi :  -1.9036     XC(G=0):  -4.0229     alpha+bet : -3.0699


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -64.1140      1.00000
      2     -63.5058      1.00000
      3     -63.3290      1.00000
      4     -63.3278      1.00000
      5     -63.3227      1.00000
      6     -63.3139      1.00000
      7     -63.2952      1.00000
      8     -62.6134      1.00000
      9     -62.6124      1.00000
     10     -62.6075      1.00000
     11     -62.5990      1.00000
     12     -62.5841      1.00000
     13     -38.7090      1.00000
     14     -38.6399      1.00000
     15     -38.6382      1.00000
     16     -38.6331      1.00000
     17     -38.6235      1.00000
     18     -38.6013      1.00000
     19     -38.2177      1.00000
     20     -38.0544      1.00000
     21     -37.9467      1.00000
     22     -37.8618      1.00000
     23     -37.4753      1.00000
     24     -37.4744      1.00000
     25     -37.4696      1.00000
     26     -37.4608      1.00000
     27     -37.4587      1.00000
     28     -37.4576      1.00000
     29     -37.4533      1.00000
     30     -37.4448      1.00000
     31     -37.4427      1.00000
     32     -37.4360      1.00000
     33     -37.3170      1.00000
     34     -36.9731      1.00000
     35     -36.9723      1.00000
     36     -36.9677      1.00000
     37     -36.9591      1.00000
     38     -36.9581      1.00000
     39     -36.9571      1.00000
     40     -36.9529      1.00000
     41     -36.9446      1.00000
     42     -36.9431      1.00000
     43     -36.9374      1.00000
     44     -35.4500      1.00000
     45     -35.4491      1.00000
     46     -35.4449      1.00000
     47     -35.4362      1.00000
     48     -35.4257      1.00000
     49     -25.5180      1.00000
     50     -25.4026      1.00000
     51     -25.2885      1.00000
     52     -25.2834      1.00000
     53     -25.2814      1.00000
     54     -25.2774      1.00000
     55     -25.2699      1.00000
     56     -25.2660      1.00000
     57     -25.1621      1.00000
     58     -25.1552      1.00000
     59     -25.1519      1.00000
     60     -25.1494      1.00000
     61     -25.1458      1.00000
     62     -25.1408      1.00000
     63     -25.0619      1.00000
     64     -25.0600      1.00000
     65     -25.0535      1.00000
     66     -25.0469      1.00000
     67     -25.0331      1.00000
     68     -25.0314      1.00000
     69     -25.0250      1.00000
     70     -25.0238      1.00000
     71     -25.0228      1.00000
     72     -25.0129      1.00000
     73     -23.1979      1.00000
     74     -23.0992      1.00000
     75     -22.9540      1.00000
     76     -22.8925      1.00000
     77     -22.8913      1.00000
     78     -22.8881      1.00000
     79     -22.8801      1.00000
     80     -22.8757      1.00000
     81     -22.8570      1.00000
     82     -22.7819      1.00000
     83     -22.7788      1.00000
     84     -22.7756      1.00000
     85     -22.7743      1.00000
     86     -22.7663      1.00000
     87     -22.6787      1.00000
     88     -22.6770      1.00000
     89     -22.6729      1.00000
     90     -22.6654      1.00000
     91     -22.6477      1.00000
     92     -22.6398      1.00000
     93     -22.6329      1.00000
     94     -22.6283      1.00000
     95     -22.6266      1.00000
     96     -22.6165      1.00000
     97     -19.7719      1.00000
     98     -19.7653      1.00000
     99     -19.7497      1.00000
    100     -19.7454      1.00000
    101     -19.7383      1.00000
    102     -19.7328      1.00000
    103     -19.7293      1.00000
    104     -19.7144      1.00000
    105     -19.6980      1.00000
    106     -17.3672      1.00000
    107     -17.3561      1.00000
    108     -17.3292      1.00000
    109     -17.3279      1.00000
    110     -17.3217      1.00000
    111     -17.3193      1.00000
    112     -17.3117      1.00000
    113     -17.3093      1.00000
    114     -17.3036      1.00000
    115     -17.2777      1.00000
    116     -17.2748      1.00000
    117     -17.2745      1.00000
    118     -17.2742      1.00000
    119     -17.2708      1.00000
    120     -17.2508      1.00000
    121     -17.2457      1.00000
    122     -14.2578      1.00000
    123     -14.2319      1.00000
    124     -14.2282      1.00000
    125     -14.2190      1.00000
    126     -14.2043      1.00000
    127     -14.1910      1.00000
    128     -14.1503      1.00000
    129     -14.1276      1.00000
    130     -14.1242      1.00000
    131     -14.1223      1.00000
    132     -14.1204      1.00000
    133     -14.1162      1.00000
    134     -14.0919      1.00000
    135     -14.0666      1.00000
    136     -14.0461      1.00000
    137     -14.0424      1.00000
    138     -13.8497      1.00000
    139     -13.8038      1.00000
    140     -13.7877      1.00000
    141     -13.7830      1.00000
    142     -13.5222      1.00000
    143     -13.4941      1.00000
    144     -13.4925      1.00000
    145     -13.4891      1.00000
    146     -11.8578      1.00000
    147     -11.7853      1.00000
    148     -11.6026      1.00000
    149     -11.5760      1.00000
    150     -11.5630      1.00000
    151     -11.5423      1.00000
    152     -11.4863      1.00000
    153     -11.4796      1.00000
    154     -11.4217      1.00000
    155     -11.3816      1.00000
    156     -11.3610      1.00000
    157     -11.3112      1.00000
    158     -11.2928      1.00000
    159     -11.2871      1.00000
    160     -11.2854      1.00000
    161     -11.2805      1.00000
    162     -11.1063      1.00000
    163     -11.0640      1.00000
    164     -10.9570      1.00000
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    172     -10.8292      1.00000
    173     -10.8230      1.00000
    174     -10.6005      1.00000
    175     -10.5741      1.00000
    176     -10.4613      1.00000
    177     -10.4449      1.00000
    178     -10.4365      1.00000
    179     -10.4114      1.00000
    180     -10.3963      1.00000
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    182     -10.3874      1.00000
    183     -10.3606      1.00000
    184     -10.3408      1.00000
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    192      -9.7434      1.00000
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    428       0.7405      0.00000
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    468       2.7444      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -64.2881      1.00000
      2     -63.3291      1.00000
      3     -63.3279      1.00000
      4     -63.3228      1.00000
      5     -63.3140      1.00000
      6     -63.2952      1.00000
      7     -62.6134      1.00000
      8     -62.6124      1.00000
      9     -62.6076      1.00000
     10     -62.5991      1.00000
     11     -62.5841      1.00000
     12     -62.3443      1.00000
     13     -38.7665      1.00000
     14     -38.6399      1.00000
     15     -38.6383      1.00000
     16     -38.6332      1.00000
     17     -38.6235      1.00000
     18     -38.6013      1.00000
     19     -38.4261      1.00000
     20     -38.3113      1.00000
     21     -37.4754      1.00000
     22     -37.4745      1.00000
     23     -37.4697      1.00000
     24     -37.4609      1.00000
     25     -37.4588      1.00000
     26     -37.4576      1.00000
     27     -37.4533      1.00000
     28     -37.4449      1.00000
     29     -37.4427      1.00000
     30     -37.4360      1.00000
     31     -36.9732      1.00000
     32     -36.9724      1.00000
     33     -36.9678      1.00000
     34     -36.9592      1.00000
     35     -36.9582      1.00000
     36     -36.9572      1.00000
     37     -36.9530      1.00000
     38     -36.9447      1.00000
     39     -36.9431      1.00000
     40     -36.9374      1.00000
     41     -36.7873      1.00000
     42     -36.7191      1.00000
     43     -35.8104      1.00000
     44     -35.4500      1.00000
     45     -35.4491      1.00000
     46     -35.4449      1.00000
     47     -35.4362      1.00000
     48     -35.4257      1.00000
     49     -25.4985      1.00000
     50     -25.3848      1.00000
     51     -25.2835      1.00000
     52     -25.2814      1.00000
     53     -25.2775      1.00000
     54     -25.2700      1.00000
     55     -25.2660      1.00000
     56     -25.2656      1.00000
     57     -25.1552      1.00000
     58     -25.1519      1.00000
     59     -25.1497      1.00000
     60     -25.1458      1.00000
     61     -25.1411      1.00000
     62     -25.1390      1.00000
     63     -25.0619      1.00000
     64     -25.0601      1.00000
     65     -25.0536      1.00000
     66     -25.0469      1.00000
     67     -25.0331      1.00000
     68     -25.0314      1.00000
     69     -25.0250      1.00000
     70     -25.0239      1.00000
     71     -25.0228      1.00000
     72     -25.0130      1.00000
     73     -23.1826      1.00000
     74     -23.0848      1.00000
     75     -22.9339      1.00000
     76     -22.8925      1.00000
     77     -22.8913      1.00000
     78     -22.8881      1.00000
     79     -22.8801      1.00000
     80     -22.8757      1.00000
     81     -22.8359      1.00000
     82     -22.7819      1.00000
     83     -22.7788      1.00000
     84     -22.7757      1.00000
     85     -22.7744      1.00000
     86     -22.7664      1.00000
     87     -22.6787      1.00000
     88     -22.6770      1.00000
     89     -22.6729      1.00000
     90     -22.6654      1.00000
     91     -22.6477      1.00000
     92     -22.6398      1.00000
     93     -22.6330      1.00000
     94     -22.6283      1.00000
     95     -22.6266      1.00000
     96     -22.6166      1.00000
     97     -19.7686      1.00000
     98     -19.7644      1.00000
     99     -19.7496      1.00000
    100     -19.7454      1.00000
    101     -19.7372      1.00000
    102     -19.7328      1.00000
    103     -19.7293      1.00000
    104     -19.6981      1.00000
    105     -19.5896      1.00000
    106     -17.3654      1.00000
    107     -17.3545      1.00000
    108     -17.3292      1.00000
    109     -17.3277      1.00000
    110     -17.3214      1.00000
    111     -17.3193      1.00000
    112     -17.3115      1.00000
    113     -17.3089      1.00000
    114     -17.3018      1.00000
    115     -17.2777      1.00000
    116     -17.2747      1.00000
    117     -17.2745      1.00000
    118     -17.2738      1.00000
    119     -17.2708      1.00000
    120     -17.2494      1.00000
    121     -17.2449      1.00000
    122     -14.2498      1.00000
    123     -14.2310      1.00000
    124     -14.2253      1.00000
    125     -14.2154      1.00000
    126     -14.2025      1.00000
    127     -14.1894      1.00000
    128     -14.1503      1.00000
    129     -14.1276      1.00000
    130     -14.1241      1.00000
    131     -14.1223      1.00000
    132     -14.1183      1.00000
    133     -14.1122      1.00000
    134     -14.0901      1.00000
    135     -14.0626      1.00000
    136     -14.0461      1.00000
    137     -14.0424      1.00000
    138     -13.8471      1.00000
    139     -13.7988      1.00000
    140     -13.7875      1.00000
    141     -13.7809      1.00000
    142     -13.5190      1.00000
    143     -13.4936      1.00000
    144     -13.4905      1.00000
    145     -13.4883      1.00000
    146     -11.8426      1.00000
    147     -11.7662      1.00000
    148     -11.6023      1.00000
    149     -11.5759      1.00000
    150     -11.5625      1.00000
    151     -11.5420      1.00000
    152     -11.4859      1.00000
    153     -11.4793      1.00000
    154     -11.4025      1.00000
    155     -11.3626      1.00000
    156     -11.3424      1.00000
    157     -11.3025      1.00000
    158     -11.2927      1.00000
    159     -11.2870      1.00000
    160     -11.2854      1.00000
    161     -11.2805      1.00000
    162     -11.0895      1.00000
    163     -11.0435      1.00000
    164     -10.9568      1.00000
    165     -10.9411      1.00000
    166     -10.9256      1.00000
    167     -10.8985      1.00000
    168     -10.8789      1.00000
    169     -10.8723      1.00000
    170     -10.8711      1.00000
    171     -10.8509      1.00000
    172     -10.8291      1.00000
    173     -10.8157      1.00000
    174     -10.5919      1.00000
    175     -10.5609      1.00000
    176     -10.4523      1.00000
    177     -10.4446      1.00000
    178     -10.4352      1.00000
    179     -10.4041      1.00000
    180     -10.3961      1.00000
    181     -10.3922      1.00000
    182     -10.3866      1.00000
    183     -10.3605      1.00000
    184     -10.3373      1.00000
    185     -10.3170      1.00000
    186      -9.8859      1.00000
    187      -9.8526      1.00000
    188      -9.8298      1.00000
    189      -9.8001      1.00000
    190      -9.7521      1.00000
    191      -9.7486      1.00000
    192      -9.7425      1.00000
    193      -9.7397      1.00000
    194      -9.7256      1.00000
    195      -9.7144      1.00000
    196      -9.6733      1.00000
    197      -9.6615      1.00000
    198      -9.6597      1.00000
    199      -9.6576      1.00000
    200      -9.6444      1.00000
    201      -9.6297      1.00000
    202      -9.6273      1.00000
    203      -9.6245      1.00000
    204      -9.6215      1.00000
    205      -9.6143      1.00000
    206      -9.6005      1.00000
    207      -9.5891      1.00000
    208      -9.5803      1.00000
    209      -9.5727      1.00000
    210      -9.5643      1.00000
    211      -9.5585      1.00000
    212      -9.5567      1.00000
    213      -9.5497      1.00000
    214      -9.5483      1.00000
    215      -9.5398      1.00000
    216      -9.4877      1.00000
    217      -9.4711      1.00000
    218      -9.4587      1.00000
    219      -9.4383      1.00000
    220      -9.4313      1.00000
    221      -9.3879      1.00000
    222      -9.3823      1.00000
    223      -9.3686      1.00000
    224      -9.3643      1.00000
    225      -9.2206      1.00000
    226      -9.1885      1.00000
    227      -9.1789      1.00000
    228      -9.0563      1.00000
    229      -9.0251      1.00000
    230      -9.0132      1.00000
    231      -8.9913      1.00000
    232      -8.9861      1.00000
    233      -8.9644      1.00000
    234      -8.9323      1.00000
    235      -8.9074      1.00000
    236      -8.8819      1.00000
    237      -8.8695      1.00000
    238      -8.8656      1.00000
    239      -8.8571      1.00000
    240      -8.8532      1.00000
    241      -8.7988      1.00000
    242      -8.7855      1.00000
    243      -8.7616      1.00000
    244      -8.7283      1.00000
    245      -8.6978      1.00000
    246      -8.6943      1.00000
    247      -8.5969      1.00000
    248      -8.5389      1.00000
    249      -8.5310      1.00000
    250      -7.3632      1.00000
    251      -7.2842      1.00000
    252      -7.2776      1.00000
    253      -7.2602      1.00000
    254      -7.2435      1.00000
    255      -7.2318      1.00000
    256      -7.2300      1.00000
    257      -7.2173      1.00000
    258      -7.2087      1.00000
    259      -7.1976      1.00000
    260      -7.1777      1.00000
    261      -7.1512      1.00000
    262      -7.1412      1.00000
    263      -7.1329      1.00000
    264      -7.1305      1.00000
    265      -7.1252      1.00000
    266      -7.0982      1.00000
    267      -7.0963      1.00000
    268      -7.0885      1.00000
    269      -7.0825      1.00000
    270      -7.0614      1.00000
    271      -7.0593      1.00000
    272      -7.0574      1.00000
    273      -7.0323      1.00000
    274      -7.0248      1.00000
    275      -7.0172      1.00000
    276      -7.0159      1.00000
    277      -7.0083      1.00000
    278      -6.9989      1.00000
    279      -6.6824      1.00000
    280      -6.6786      1.00000
    281      -6.6755      1.00000
    282      -6.6725      1.00000
    283      -6.6648      1.00000
    284      -6.6419      1.00000
    285      -6.5868      1.00000
    286      -6.5289      1.00000
    287      -6.5134      1.00000
    288      -6.5081      1.00000
    289      -6.4990      1.00000
    290      -6.4959      1.00000
    291      -6.4841      1.00000
    292      -6.4759      1.00000
    293      -6.4045      1.00000
    294      -6.1972      1.00000
    295      -6.0886      1.00000
    296      -6.0762      1.00000
    297      -6.0374      1.00000
    298      -5.9774      1.00000
    299      -5.9208      1.00000
    300      -5.7747      1.00000
    301      -5.6980      1.00000
    302      -5.6951      1.00000
    303      -5.6918      1.00000
    304      -5.6786      1.00000
    305      -5.6738      1.00000
    306      -5.6460      1.00000
    307      -5.6281      1.00000
    308      -5.6222      1.00000
    309      -5.6144      1.00000
    310      -5.6130      1.00000
    311      -5.6100      1.00000
    312      -5.6012      1.00000
    313      -5.5991      1.00000
    314      -5.5935      1.00000
    315      -5.5933      1.00000
    316      -5.5825      1.00000
    317      -5.5799      1.00000
    318      -5.5620      1.00000
    319      -5.5372      1.00000
    320      -5.5320      1.00000
    321      -5.5310      1.00000
    322      -5.5201      1.00000
    323      -5.5164      1.00000
    324      -5.5065      1.00000
    325      -5.5002      1.00000
    326      -5.4661      1.00000
    327      -5.4650      1.00000
    328      -5.4586      1.00000
    329      -5.4450      1.00000
    330      -5.4374      1.00000
    331      -5.3321      1.00000
    332      -5.1789      1.00000
    333      -5.1644      1.00000
    334      -5.1621      1.00000
    335      -5.1560      1.00000
    336      -5.1358      1.00000
    337      -5.0692      1.00000
    338      -5.0587      1.00000
    339      -5.0544      1.00000
    340      -5.0402      1.00000
    341      -5.0382      1.00000
    342      -5.0321      1.00000
    343      -5.0180      1.00000
    344      -5.0068      1.00000
    345      -5.0052      1.00000
    346      -5.0032      1.00000
    347      -4.9967      1.00000
    348      -4.9812      1.00000
    349      -4.9713      1.00000
    350      -4.9161      1.00000
    351      -4.8994      1.00000
    352      -4.8866      1.00000
    353      -4.8762      1.00000
    354      -4.7809      1.00000
    355      -4.7600      1.00000
    356      -4.7441      1.00000
    357      -4.7307      1.00000
    358      -4.7164      1.00000
    359      -4.6992      1.00000
    360      -4.6960      1.00000
    361      -4.6873      1.00000
    362      -4.6603      1.00000
    363      -4.6467      1.00000
    364      -4.6274      1.00000
    365      -3.7980      1.00000
    366      -3.7925      1.00000
    367      -3.7886      1.00000
    368      -3.7786      1.00000
    369      -3.7667      1.00000
    370      -3.7514      1.00000
    371      -3.7441      1.00000
    372      -3.7419      1.00000
    373      -3.7293      1.00000
    374      -3.7197      1.00000
    375      -3.7187      1.00000
    376      -3.7061      1.00000
    377      -3.7006      1.00000
    378      -3.6984      1.00000
    379      -3.6930      1.00000
    380      -2.5774      1.00000
    381      -2.4144      1.00000
    382      -2.3796      1.00000
    383      -2.3766      1.00000
    384      -2.3585      1.00000
    385      -2.3274      1.00000
    386      -2.0522      1.00000
    387      -1.1134      0.00000
    388      -0.9267      0.00000
    389      -0.7911      0.00000
    390      -0.7697      0.00000
    391      -0.7359      0.00000
    392      -0.7018      0.00000
    393      -0.6961      0.00000
    394      -0.6825      0.00000
    395      -0.6733      0.00000
    396      -0.6642      0.00000
    397      -0.6085      0.00000
    398      -0.5532      0.00000
    399      -0.5290      0.00000
    400      -0.5060      0.00000
    401      -0.2803      0.00000
    402      -0.2730      0.00000
    403      -0.1849      0.00000
    404      -0.1829      0.00000
    405      -0.1804      0.00000
    406      -0.1692      0.00000
    407      -0.1607      0.00000
    408      -0.1349      0.00000
    409      -0.0587      0.00000
    410       0.0486      0.00000
    411       0.1677      0.00000
    412       0.2228      0.00000
    413       0.2582      0.00000
    414       0.2770      0.00000
    415       0.3339      0.00000
    416       0.4208      0.00000
    417       0.6502      0.00000
    418       0.6534      0.00000
    419       0.6570      0.00000
    420       0.6669      0.00000
    421       0.6757      0.00000
    422       0.6764      0.00000
    423       0.6795      0.00000
    424       0.6818      0.00000
    425       0.6895      0.00000
    426       0.6994      0.00000
    427       0.7106      0.00000
    428       0.7597      0.00000
    429       0.7974      0.00000
    430       0.9917      0.00000
    431       0.9960      0.00000
    432       1.0279      0.00000
    433       1.0477      0.00000
    434       1.1100      0.00000
    435       1.1184      0.00000
    436       1.3058      0.00000
    437       1.4078      0.00000
    438       1.6930      0.00000
    439       1.7981      0.00000
    440       1.8937      0.00000
    441       1.9061      0.00000
    442       2.0024      0.00000
    443       2.1273      0.00000
    444       2.1282      0.00000
    445       2.1424      0.00000
    446       2.1562      0.00000
    447       2.2354      0.00000
    448       2.3139      0.00000
    449       2.3201      0.00000
    450       2.3379      0.00000
    451       2.3557      0.00000
    452       2.3852      0.00000
    453       2.3989      0.00000
    454       2.4084      0.00000
    455       2.4268      0.00000
    456       2.4432      0.00000
    457       2.4513      0.00000
    458       2.4839      0.00000
    459       2.5008      0.00000
    460       2.5137      0.00000
    461       2.5582      0.00000
    462       2.6193      0.00000
    463       2.6428      0.00000
    464       2.6726      0.00000
    465       2.7126      0.00000
    466       2.7471      0.00000
    467       2.7657      0.00000
    468       2.7979      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
 -4.658  13.151   0.003  -0.002  -0.031  -0.005   0.004   0.064
 13.151   3.191  -0.003   0.002   0.045   0.002  -0.001  -0.029
  0.003  -0.003 -20.083  -0.001  -0.002  11.075   0.001   0.004
 -0.002   0.002  -0.001 -20.084   0.001   0.001  11.076  -0.003
 -0.031   0.045  -0.002   0.001 -20.057   0.004  -0.003  11.021
 -0.005   0.002  11.075   0.001   0.004   4.543  -0.000  -0.003
  0.004  -0.001   0.001  11.076  -0.003  -0.000   4.542   0.002
  0.064  -0.029   0.004  -0.003  11.021  -0.003   0.002   4.577
 -0.003   0.003  -0.035   0.000   0.006   0.031  -0.000  -0.004
 -0.001   0.000  -0.002   0.003   0.000   0.002  -0.002  -0.000
 -0.012   0.010  -0.002  -0.002   0.032   0.002   0.002  -0.024
  0.002  -0.002   0.000  -0.035  -0.004  -0.000   0.031   0.003
  0.020  -0.017  -0.001  -0.001  -0.055   0.002   0.001   0.042
 -0.003   0.003  -0.036   0.000   0.006   0.032  -0.000  -0.004
 -0.001   0.000  -0.002   0.003   0.000   0.002  -0.002  -0.000
 -0.012   0.010  -0.002  -0.002   0.032   0.002   0.002  -0.025
  0.002  -0.002   0.000  -0.036  -0.004  -0.000   0.032   0.003
  0.020  -0.017  -0.001  -0.001  -0.056   0.002   0.001   0.043
 pseudopotential strength for first ion, spin component:           2
 -4.658  13.151   0.003  -0.002  -0.031  -0.005   0.004   0.064
 13.151   3.191  -0.003   0.002   0.045   0.002  -0.001  -0.029
  0.003  -0.003 -20.083  -0.001  -0.002  11.075   0.001   0.004
 -0.002   0.002  -0.001 -20.084   0.001   0.001  11.076  -0.003
 -0.031   0.045  -0.002   0.001 -20.057   0.004  -0.003  11.021
 -0.005   0.002  11.075   0.001   0.004   4.543  -0.000  -0.003
  0.004  -0.001   0.001  11.076  -0.003  -0.000   4.542   0.002
  0.064  -0.029   0.004  -0.003  11.021  -0.003   0.002   4.577
 -0.003   0.003  -0.035   0.000   0.006   0.031  -0.000  -0.004
 -0.001   0.000  -0.002   0.003   0.000   0.002  -0.002  -0.000
 -0.012   0.010  -0.002  -0.002   0.032   0.002   0.002  -0.024
  0.002  -0.002   0.000  -0.035  -0.004  -0.000   0.031   0.003
  0.020  -0.017  -0.001  -0.001  -0.055   0.002   0.001   0.042
 -0.003   0.003  -0.036   0.000   0.006   0.032  -0.000  -0.004
 -0.001   0.000  -0.002   0.003   0.000   0.002  -0.002  -0.000
 -0.012   0.010  -0.002  -0.002   0.032   0.002   0.002  -0.025
  0.002  -0.002   0.000  -0.036  -0.004  -0.000   0.032   0.003
  0.020  -0.017  -0.001  -0.001  -0.056   0.002   0.001   0.043
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023   0.000  -0.000  -0.002   0.000  -0.000  -0.001   0.023   0.002   0.093  -0.016  -0.154  -0.022  -0.002  -0.090
 -0.023   1.348   0.001  -0.000  -0.016  -0.008   0.005   0.134  -0.156   0.033  -0.483   0.098   0.951   0.093  -0.027   0.223
  0.000   0.001   2.002  -0.000   0.000  -0.042   0.000  -0.003  -0.006  -0.000  -0.003   0.001   0.006  -0.009  -0.000   0.003
 -0.000  -0.000  -0.000   2.002  -0.000   0.000  -0.041   0.002   0.001  -0.000   0.003  -0.005  -0.004  -0.000   0.002  -0.003
 -0.002  -0.016   0.000  -0.000   1.999  -0.003   0.002  -0.003   0.012   0.000   0.052  -0.008  -0.089  -0.010  -0.000  -0.041
  0.000  -0.008  -0.042   0.000  -0.003   0.104  -0.001   0.005  -0.037   0.006   0.000   0.000   0.022   0.118  -0.002   0.003
 -0.000   0.005   0.000  -0.041   0.002  -0.001   0.099  -0.003   0.001   0.005   0.007  -0.041  -0.011  -0.001  -0.011  -0.003
 -0.001   0.134  -0.003   0.002  -0.003   0.005  -0.003   0.039   0.024   0.002   0.111  -0.016  -0.195  -0.034  -0.002  -0.172
  0.023  -0.156  -0.006   0.001   0.012  -0.037   0.001   0.024   1.910  -0.292  -0.181  -0.075  -1.121  -2.258   0.320   0.253
  0.002   0.033  -0.000  -0.000   0.000   0.006   0.005   0.002  -0.292   3.241   2.353  -0.006   1.380   0.320  -3.255  -2.808
  0.093  -0.483  -0.003   0.003   0.052   0.000   0.007   0.111  -0.181   2.353   8.577  -0.413   0.241   0.253  -2.808  -9.463
 -0.016   0.098   0.001  -0.005  -0.008   0.000  -0.041  -0.016  -0.075  -0.006  -0.413   1.672   0.434   0.072   0.055   0.415
 -0.154   0.951   0.006  -0.004  -0.089   0.022  -0.011  -0.195  -1.121   1.380   0.241   0.434   8.719   1.180  -1.646  -0.538
 -0.022   0.093  -0.009  -0.000  -0.010   0.118  -0.001  -0.034  -2.258   0.320   0.253   0.072   1.180   3.531  -0.324  -0.276
 -0.002  -0.027  -0.000   0.002  -0.000  -0.002  -0.011  -0.002   0.320  -3.255  -2.808   0.055  -1.646  -0.324   4.013   3.111
 -0.090   0.223   0.003  -0.003  -0.041   0.003  -0.003  -0.172   0.253  -2.808  -9.463   0.415  -0.538  -0.276   3.111  10.903
  0.015  -0.054  -0.000  -0.011   0.007  -0.001   0.122   0.022   0.072   0.055   0.414  -2.008  -0.442  -0.071  -0.109  -0.407
  0.150  -0.533  -0.006   0.004   0.069  -0.018   0.012   0.301   1.181  -1.647  -0.537  -0.443  -9.298  -1.221   1.826   0.568
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.329   6.155   4.210  12.694
    2        2.328   6.155   4.209  12.693
    3        2.329   6.155   4.209  12.693
    4        2.329   6.155   4.211  12.695
    5        2.329   6.155   4.209  12.693
    6        2.329   6.155   4.210  12.694
    7        2.331   6.157   4.212  12.700
    8        2.331   6.157   4.212  12.700
    9        2.329   6.155   4.210  12.694
   10        2.329   6.155   4.210  12.694
   11        2.314   6.134   3.870  12.317
   12        2.318   6.273   3.864  12.454
   13        0.637   0.049   0.000   0.686
   14        0.637   0.049   0.000   0.686
   15        0.638   0.049   0.000   0.687
   16        0.638   0.049   0.000   0.688
   17        0.638   0.049   0.000   0.688
   18        0.638   0.049   0.000   0.687
   19        0.637   0.049   0.000   0.686
   20        0.638   0.049   0.000   0.686
   21        0.637   0.048   0.000   0.686
   22        0.637   0.048   0.000   0.686
   23        0.637   0.048   0.000   0.686
   24        0.637   0.048   0.000   0.686
   25        0.637   0.048   0.000   0.685
   26        0.637   0.048   0.000   0.686
   27        0.637   0.048   0.000   0.686
   28        0.637   0.048   0.000   0.686
   29        0.637   0.048   0.000   0.685
   30        0.637   0.048   0.000   0.685
   31        0.636   0.048   0.000   0.684
   32        0.637   0.048   0.000   0.685
   33        0.637   0.048   0.000   0.686
   34        0.637   0.048   0.000   0.686
   35        0.637   0.048   0.000   0.685
   36        0.635   0.048   0.000   0.684
   37        0.860   1.695   0.000   2.556
   38        0.860   1.695   0.000   2.555
   39        0.863   1.705   0.000   2.568
   40        0.863   1.705   0.000   2.568
   41        0.863   1.705   0.000   2.568
   42        0.863   1.705   0.000   2.568
   43        0.860   1.696   0.000   2.557
   44        0.861   1.695   0.000   2.556
   45        0.863   1.704   0.000   2.568
   46        0.863   1.705   0.000   2.568
   47        0.862   1.703   0.000   2.565
   48        0.862   1.703   0.000   2.565
   49        0.860   1.696   0.000   2.556
   50        0.861   1.695   0.000   2.556
   51        0.862   1.702   0.000   2.565
   52        0.862   1.702   0.000   2.565
   53        0.860   1.695   0.000   2.556
   54        0.860   1.695   0.000   2.556
   55        0.858   1.698   0.000   2.556
   56        0.856   1.694   0.000   2.551
   57        0.863   1.705   0.000   2.568
   58        0.863   1.705   0.000   2.568
   59        0.856   1.692   0.000   2.548
   60        0.860   1.700   0.000   2.560
   61        0.864   1.783   0.000   2.647
   62        0.864   1.783   0.000   2.647
   63        0.868   1.799   0.000   2.667
   64        0.868   1.799   0.000   2.667
   65        0.868   1.799   0.000   2.667
   66        0.868   1.799   0.000   2.666
   67        0.864   1.783   0.000   2.647
   68        0.864   1.784   0.000   2.648
   69        0.868   1.799   0.000   2.667
   70        0.868   1.799   0.000   2.667
   71        0.866   1.792   0.000   2.657
   72        0.866   1.792   0.000   2.657
   73        0.864   1.784   0.000   2.648
   74        0.864   1.785   0.000   2.649
   75        0.866   1.791   0.000   2.657
   76        0.866   1.791   0.000   2.657
   77        0.864   1.783   0.000   2.647
   78        0.864   1.783   0.000   2.647
   79        0.863   1.781   0.000   2.644
   80        0.862   1.780   0.000   2.643
   81        0.868   1.799   0.000   2.667
   82        0.868   1.799   0.000   2.667
   83        0.863   1.781   0.000   2.644
   84        0.864   1.781   0.000   2.645
   85        0.874   1.761   0.000   2.635
   86        0.874   1.761   0.000   2.635
   87        0.877   1.771   0.000   2.648
   88        0.877   1.772   0.000   2.648
   89        0.877   1.771   0.000   2.648
   90        0.877   1.771   0.000   2.648
   91        0.874   1.761   0.000   2.635
   92        0.874   1.761   0.000   2.635
   93        0.873   1.764   0.000   2.637
   94        0.873   1.765   0.000   2.638
   95        0.873   1.764   0.000   2.637
   96        0.873   1.764   0.000   2.637
   97        0.872   1.759   0.000   2.631
   98        0.872   1.760   0.000   2.632
   99        0.873   1.764   0.000   2.637
  100        0.873   1.764   0.000   2.637
  101        0.872   1.759   0.000   2.631
  102        0.872   1.758   0.000   2.630
  103        0.872   1.758   0.000   2.630
  104        0.871   1.758   0.000   2.630
  105        0.873   1.765   0.000   2.638
  106        0.873   1.765   0.000   2.637
  107        0.871   1.758   0.000   2.630
  108        0.873   1.758   0.000   2.631
  109        1.571   3.559   0.000   5.130
  110        1.571   3.559   0.000   5.130
  111        1.571   3.565   0.000   5.136
  112        1.571   3.565   0.000   5.136
  113        1.571   3.565   0.000   5.136
  114        1.571   3.565   0.000   5.136
  115        1.571   3.559   0.000   5.130
  116        1.571   3.559   0.000   5.130
  117        1.572   3.561   0.000   5.133
  118        1.572   3.561   0.000   5.133
  119        1.571   3.562   0.000   5.133
  120        1.571   3.562   0.000   5.133
  121        1.571   3.558   0.000   5.128
  122        1.571   3.558   0.000   5.128
  123        1.571   3.562   0.000   5.133
  124        1.571   3.562   0.000   5.133
  125        1.571   3.557   0.000   5.128
  126        1.571   3.557   0.000   5.128
  127        1.570   3.565   0.000   5.135
  128        1.572   3.561   0.000   5.133
  129        1.572   3.562   0.000   5.133
  130        1.572   3.561   0.000   5.133
  131        1.570   3.564   0.000   5.133
  132        1.575   3.555   0.000   5.131
  133        1.572   3.561   0.000   5.133
  134        1.572   3.561   0.000   5.133
  135        1.571   3.557   0.000   5.128
  136        1.571   3.558   0.000   5.128
  137        1.572   3.561   0.000   5.133
  138        1.572   3.561   0.000   5.133
  139        1.571   3.558   0.000   5.129
  140        1.571   3.558   0.000   5.129
  141        1.571   3.562   0.000   5.133
  142        1.571   3.562   0.000   5.133
  143        1.571   3.559   0.000   5.130
  144        1.571   3.559   0.000   5.130
  145        1.569   3.569   0.000   5.138
  146        1.570   3.565   0.000   5.135
  147        1.571   3.565   0.000   5.136
  148        1.571   3.565   0.000   5.136
  149        1.571   3.562   0.000   5.133
  150        1.571   3.562   0.000   5.133
  151        1.571   3.565   0.000   5.136
  152        1.571   3.565   0.000   5.136
  153        1.569   3.567   0.000   5.136
  154        1.570   3.566   0.000   5.136
  155        1.571   3.559   0.000   5.130
  156        1.571   3.560   0.000   5.130
  157        1.608   3.339   0.000   4.947
--------------------------------------------------
tot        182.631 375.482  49.836 607.948
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.028   0.013   1.722   1.764
   12       -0.003   0.002  -0.256  -0.257
   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        0.003   0.008   0.000   0.011
   56        0.003   0.008   0.000   0.011
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.004   0.009   0.000   0.013
   60        0.002   0.008   0.000   0.010
   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  -0.001   0.000  -0.001
   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  -0.001   0.000  -0.001
   80       -0.000  -0.001   0.000  -0.001
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.002   0.000  -0.002
   84       -0.000  -0.001   0.000  -0.001
   85        0.000   0.001   0.000   0.001
   86        0.000   0.001   0.000   0.001
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.001   0.000   0.001
   92        0.000   0.001   0.000   0.001
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.002   0.000   0.002
   98        0.000   0.001   0.000   0.001
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.002   0.000   0.002
  103        0.000   0.002   0.000   0.002
  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   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.004   0.000   0.004
  128        0.000   0.011   0.000   0.011
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.003   0.000   0.003
  132        0.000   0.008   0.000   0.008
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.004   0.000   0.004
  146       -0.000   0.010   0.000   0.010
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.008   0.000   0.008
  154       -0.000   0.007   0.000   0.006
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.001   0.072   0.000   0.073
--------------------------------------------------
tot          0.038   0.180   1.466   1.683
 
    FORLOC:  cpu time    0.1483: real time    0.1487
    FORNL :  cpu time    2.5897: real time    2.5955
    STRESS:  cpu time    5.4858: real time    5.4980
    FORCOR:  cpu time    0.5924: real time    0.5937
    OFIELD:  cpu time    0.0022: real time    0.0022

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -10.49129

 E6    (eV) :    -6.9958
 E8    (eV) :    -3.4955
 % E8        : 33.32
    FORVDW:  cpu time    1.7023: real time    1.7094

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   660.36842   660.36842   660.36842
  Ewald   12098.13004 10983.34931 12298.33651  1050.87219  -139.34425  -446.28294
  Hartree 28023.90666 27051.86160 28220.05395   908.83621  -123.33453  -373.72248
  E(xc)   -3433.47405 -3433.72408 -3433.26638     0.34364     0.11297     0.08189
  Local  -50447.28134-48364.93750-50845.86423 -1962.38154   263.02557   820.97205
  n-local -1823.43401 -1823.40138 -1822.63908     1.25324     2.49125     0.68605
  augment   708.09218   708.37517   708.40390    -0.41966    -0.88554     0.21372
  Kinetic 14220.19145 14231.17110 14217.86121    -3.45393    -2.70657    -2.48892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.34580    -4.21507    -4.35443    -0.09190     0.04290     0.05799
  -------------------------------------------------------------------------------------
  Total       2.15354     8.84757    -1.10012    -5.04175    -0.59821    -0.48264
  in kB       0.69241     2.84471    -0.35371    -1.62104    -0.19234    -0.15518
  external pressure =        1.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4983.07
      direct lattice vectors                 reciprocal lattice vectors
    19.319000000  0.000000000  0.000000000     0.051762514 -0.032782490 -0.020170008
    10.342779854 16.330921629  0.000000000     0.000000000  0.061233531 -0.020279786
     9.467350341  5.230892804 15.794349844     0.000000000  0.000000000  0.063313781

  length of vectors
    19.319000000 19.330600000 19.143000000     0.064504873  0.064504380  0.063313781


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.117E+04 -.707E+02 0.484E+02   -.117E+04 0.706E+02 -.484E+02   -.246E+01 0.882E-01 -.158E-01
   -.116E+04 0.689E+02 -.603E+02   0.115E+04 -.688E+02 0.602E+02   0.248E+01 -.106E+00 0.796E-01
   -.355E+02 0.684E+03 -.935E+03   0.355E+02 -.683E+03 0.933E+03   0.220E-01 -.145E+01 0.202E+01
   0.265E+02 -.700E+03 0.940E+03   -.265E+02 0.699E+03 -.938E+03   0.508E-01 0.148E+01 -.197E+01
   0.560E+03 -.397E+03 -.935E+03   -.558E+03 0.396E+03 0.933E+03   -.126E+01 0.760E+00 0.199E+01
   -.576E+03 0.398E+03 0.941E+03   0.575E+03 -.397E+03 -.939E+03   0.125E+01 -.770E+00 -.198E+01
   0.565E+03 -.103E+04 -.168E+01   -.563E+03 0.103E+04 0.167E+01   -.120E+01 0.218E+01 0.492E-02
   -.568E+03 0.103E+04 -.523E+01   0.567E+03 -.102E+04 0.522E+01   0.121E+01 -.218E+01 0.102E-01
   0.567E+03 0.103E+04 0.471E+02   -.566E+03 -.102E+04 -.471E+02   -.124E+01 -.213E+01 -.501E-01
   -.561E+03 -.101E+04 -.562E+02   0.560E+03 0.101E+04 0.562E+02   0.124E+01 0.214E+01 0.847E-02
   0.555E+03 0.296E+03 0.916E+03   -.552E+03 -.293E+03 -.911E+03   -.262E+01 -.246E+01 -.448E+01
   -.387E+03 -.119E+03 -.622E+03   0.387E+03 0.122E+03 0.623E+03   -.156E+00 -.297E+01 -.726E+00
   0.726E+02 -.306E+02 -.332E+02   -.778E+02 0.314E+02 0.361E+02   0.522E+01 -.856E+00 -.284E+01
   -.725E+02 0.295E+02 0.340E+02   0.777E+02 -.303E+02 -.368E+02   -.522E+01 0.784E+00 0.286E+01
   -.706E+02 -.388E+02 -.226E+02   0.759E+02 0.417E+02 0.225E+02   -.529E+01 -.291E+01 0.862E-01
   0.712E+02 0.392E+02 0.221E+02   -.765E+02 -.421E+02 -.221E+02   0.529E+01 0.291E+01 -.784E-01
   -.763E+01 -.419E+01 0.838E+02   0.960E+01 0.527E+01 -.894E+02   -.197E+01 -.108E+01 0.560E+01
   0.691E+01 0.385E+01 -.832E+02   -.889E+01 -.494E+01 0.888E+02   0.198E+01 0.109E+01 -.560E+01
   0.140E+02 0.772E+02 -.338E+02   -.162E+02 -.820E+02 0.366E+02   0.212E+01 0.483E+01 -.288E+01
   -.131E+02 -.776E+02 0.337E+02   0.152E+02 0.825E+02 -.366E+02   -.208E+01 -.486E+01 0.285E+01
   0.651E+02 -.516E+02 -.337E+02   -.684E+02 0.558E+02 0.366E+02   0.325E+01 -.412E+01 -.289E+01
   -.658E+02 0.517E+02 0.337E+02   0.690E+02 -.558E+02 -.366E+02   -.324E+01 0.412E+01 0.289E+01
   0.752E+02 -.467E+02 -.184E+02   -.803E+02 0.498E+02 0.181E+02   0.513E+01 -.308E+01 0.244E+00
   -.748E+02 0.463E+02 0.179E+02   0.799E+02 -.494E+02 -.177E+02   -.513E+01 0.308E+01 -.239E+00
   -.658E+02 -.412E+02 -.368E+02   0.693E+02 0.451E+02 0.397E+02   -.350E+01 -.390E+01 -.290E+01
   0.673E+02 0.448E+02 0.371E+02   -.708E+02 -.487E+02 -.400E+02   0.349E+01 0.392E+01 0.288E+01
   -.859E+01 0.827E+02 -.339E+02   0.103E+02 -.876E+02 0.368E+02   -.173E+01 0.495E+01 -.289E+01
   0.841E+01 -.834E+02 0.339E+02   -.102E+02 0.883E+02 -.367E+02   0.174E+01 -.494E+01 0.289E+01
   0.156E+01 0.854E+01 0.885E+02   -.153E+01 -.105E+02 -.942E+02   -.383E-01 0.196E+01 0.565E+01
   -.346E+01 -.664E+01 -.855E+02   0.344E+01 0.860E+01 0.911E+02   0.323E-01 -.196E+01 -.566E+01
   -.699E+02 -.329E+02 -.369E+02   0.750E+02 0.337E+02 0.398E+02   -.518E+01 -.836E+00 -.291E+01
   0.741E+02 0.333E+02 0.369E+02   -.792E+02 -.342E+02 -.398E+02   0.515E+01 0.860E+00 0.292E+01
   0.856E+00 0.883E+02 -.184E+02   -.100E+01 -.943E+02 0.181E+02   0.144E+00 0.598E+01 0.244E+00
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 -----------------------------------------------------------------------------------------------
   0.155E+02 0.214E+02 0.297E+02   0.131E-11 0.512E-12 -.568E-12   -.155E+02 -.214E+02 -.297E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     28.17558     10.85651      7.84665         0.000193     -0.000259     -0.001845
     10.95886     10.70659      7.94869        -0.001724      0.002970     -0.000382
     20.03724     15.69474      0.84496        -0.000291      0.001666     -0.002130
     19.08966      5.86212     14.95355         0.000209     -0.001530      0.001092
     23.97874      8.53737      0.84323        -0.000106     -0.000177     -0.000978
     15.15703     13.02807     14.95131        -0.002001      0.000524      0.001728
     23.54226      3.54064      7.89476         0.000501     -0.000001     -0.001788
     15.58533     18.02230      7.89822         0.000433      0.001170     -0.001757
     24.23456     18.01709      7.85105         0.000442      0.002932     -0.000396
     14.89192      3.54172      7.94890         0.000470     -0.001010     -0.003046
     23.67225     13.07689     14.75106        -0.004664     -0.004249     -0.005571
     15.55133      8.49462      1.17945        -0.000316      0.006481      0.002604
      7.87986      9.79470      3.64006        -0.002521     -0.007753      0.004616
     31.25664     11.78282     12.15298         0.000044      0.012751     -0.007235
     11.74695      6.47720      8.49486         0.001056     -0.000817      0.002764
     27.38233     15.08320      7.29805         0.001278     -0.001170      0.000583
      6.78265      3.73329      0.21362         0.000800     -0.001085      0.000431
     32.34586     17.82653     15.57930         0.002461      0.000319      0.001688
     12.46733      1.42095      3.64957        -0.010582      0.005477      0.002376
     26.65341     20.14166     12.15369         0.010376     -0.001722     -0.006326
      4.62111      5.00978      3.71393         0.002638      0.000935      0.000900
     34.50892     16.55374     12.07845        -0.000567      0.000383     -0.000219
     26.76008      6.57215      8.42623         0.000054     -0.000038     -0.002496
     12.36951     14.99087      7.36584         0.000216      0.000699      0.000707
     14.81399      5.03698      3.65823        -0.002925      0.000892      0.007995
     24.33440     16.50641     12.13460         0.009147      0.000062     -0.009842
     17.03992     17.55809      3.71612         0.000191      0.000377      0.000632
     22.08678      4.00329     12.07818        -0.002434     -0.001380     -0.001007
     10.05696      8.62562      0.10748         0.000907     -0.013882      0.007618
     29.07953     12.90347     15.70177         0.004832      0.002707      0.000990
     12.19273      9.78975      3.67407        -0.002506     -0.017649      0.006680
     26.94646     11.73152     12.13330        -0.002500      0.006111      0.009103
      9.51920      2.79117      8.42701        -0.000071      0.000182     -0.000843
     29.60747     18.77054      7.36815        -0.000119     -0.000451      0.002947
     12.67245      3.85411      0.09768         0.005610      0.016910      0.005599
     26.47455     17.67967     15.69171         0.007134     -0.008210     -0.007529
     10.00123     10.22929      5.23477        -0.000879     -0.008949      0.002596
     29.13432     11.33342     10.56199        -0.001604      0.004650      0.002544
      9.68140      8.13605      8.36852         0.000711      0.000079      0.002968
     29.45034     13.42604      7.42492        -0.000505      0.000421     -0.000154
      7.74454      1.46780      1.20428         0.000184      0.000499     -0.000504
     31.38287     20.09116     14.59152         0.000511      0.001703      0.001419
     11.52362      1.61968      1.13902        -0.002493      0.006085     -0.001093
     27.60605     19.93601     14.65994         0.003791     -0.004587     -0.003525
      5.38999      5.76328      1.20304        -0.002058      0.001056     -0.001018
     33.74556     15.80099     14.59111        -0.001723      0.000945      0.000544
      7.06712      3.90359      8.34144        -0.001180      0.000082      0.002739
     32.06069     17.65942      7.45179         0.000537     -0.000097     -0.002652
     13.97843      2.98045      5.23580        -0.004094      0.000717     -0.000547
     25.15002     18.57732     10.56331         0.005209      0.001298     -0.002456
      5.21728      2.87783      5.25033        -0.002492     -0.001608      0.000553
     33.91049     18.68513     10.54295         0.002193      0.002920     -0.000229
      7.54600      8.87379      1.13469        -0.002380     -0.004296      0.003685
     31.58984     12.69093     14.66082         0.000277      0.001893     -0.001708
     12.54367      8.90775      1.13417        -0.000894     -0.002406     -0.003975
     26.58972     12.57419     14.68376        -0.006588     -0.003865      0.000419
     12.03904      3.84269      8.37083         0.000383      0.001342     -0.000216
     27.08824     17.71640      7.42978        -0.000549     -0.000229     -0.003815
     14.28328      5.78928      1.11427        -0.000747      0.002813     -0.004359
     24.88323     15.74149     14.67052        -0.000720     -0.001800     -0.001801
     10.03274      9.85298      3.80494        -0.002207     -0.012143      0.004086
     29.10381     11.70084     11.99461         0.002071      0.006855      0.001354
      9.60123      6.67779      8.48736        -0.000293     -0.000531      0.002307
     29.52860     14.88406      7.30533         0.000910      0.001644     -0.000810
      6.80667      2.36761      1.88097        -0.001633     -0.001070      0.000709
     32.32138     19.19309     13.91320         0.001733      0.000059      0.000722
     12.48298      2.53188      1.79714        -0.003260      0.005876      0.002280
     26.65204     19.02036     13.99967         0.007220     -0.005636     -0.007007
      5.64389      4.48879      1.88004        -0.002591     -0.001187     -0.000592
     33.48809     17.07420     13.91346         0.001366      0.001068      0.000247
      8.34883      4.60941      8.46128         0.001585      0.002728     -0.003021
     30.77923     16.95312      7.33189        -0.002737     -0.000152      0.005081
     13.68601      3.19783      3.80285        -0.006392      0.001466      0.002671
     25.44814     18.35675     11.99361         0.011056      0.000484     -0.003569
      5.58336      3.07711      3.84241         0.004700      0.003572     -0.000849
     33.54484     18.48547     11.95088        -0.004227     -0.001013      0.001789
      8.82964      9.19182      1.79643         0.000112     -0.008229      0.008294
     30.30593     12.36422     14.00300        -0.000068      0.004255     -0.002601
     11.26014      9.20397      1.81104        -0.001902     -0.006004      0.003532
     27.87561     12.30649     14.00415         0.002524      0.007170     -0.000899
     10.76599      4.55794      8.48881        -0.001297     -0.000139      0.000212
     28.36190     17.00268      7.30796         0.000297      0.001014     -0.001838
     13.82479      4.55875      1.79289        -0.000403      0.002945      0.007308
     25.33184     16.98204     13.99271         0.004139     -0.001091     -0.005806
      8.82552      9.64075      3.12429        -0.004631     -0.012173      0.008166
     30.31070     11.92325     12.67211         0.004249      0.010372     -0.004178
     10.79463      5.95363      8.50946         0.001334     -0.000272     -0.000328
     28.33448     15.60711      7.28463        -0.000251      0.000904      0.000614
      6.42801      3.53910      1.22247         0.000348      0.001387      0.000431
     32.70172     18.02195     14.57112        -0.000720     -0.001058      0.000625
     12.85343      2.29433      3.12785        -0.009459      0.004281      0.003370
     26.27559     19.26230     12.67122         0.013443      0.000934     -0.007002
      5.21185      4.26053      3.19054        -0.000154      0.003198      0.001190
     33.91836     17.30262     12.60253         0.000658     -0.002936     -0.000483
      8.37214      6.01042      8.46924        -0.001235      0.002980     -0.001703
     30.75713     15.55215      7.32343         0.002894     -0.001214      0.001163
     14.17707      4.32753      3.13278        -0.004684      0.005660      0.009125
     24.96992     17.21807     12.65857         0.005372     -0.001285     -0.007640
      6.38228      2.12734      3.19183         0.001140     -0.000808      0.001667
     32.74534     19.43426     12.60225        -0.001911      0.002058      0.000585
     10.04940      8.98152      1.13626        -0.000950     -0.010289      0.004337
     29.08706     12.54968     14.67208         0.002183      0.009128      0.001104
     11.25250      9.63709      3.14642        -0.000231     -0.010085      0.006167
     27.88464     11.88978     12.66246        -0.000725      0.009751      0.000469
      9.54399      3.87825      8.47001        -0.000159     -0.002488      0.001162
     29.58348     17.68342      7.32503        -0.000880      0.002883      0.001012
     12.97184      3.66327      1.12689        -0.004205      0.009687      0.005211
     26.17683     17.87968     14.66345         0.005306     -0.003155     -0.005099
     28.18117     10.44735      5.80445        -0.000471     -0.007023      0.000875
     10.95391     11.11808      9.99114        -0.003246      0.003646      0.000913
     28.28210     12.87449      7.45440        -0.001237     -0.000983     -0.003612
     10.84969      8.68703      8.34037        -0.000114      0.002438      0.003453
     30.98961     19.78276     15.78288         0.001207      0.002778      0.002082
      8.13888      1.77573      0.01278        -0.003450     -0.001414     -0.002004
     21.47153     16.89231      1.76539        -0.002489      0.006129     -0.001140
     17.65621      4.66528     14.03426         0.003908     -0.003673     -0.003088
     24.08429      6.71089      1.81490        -0.004207     -0.000351     -0.002430
     15.05269     14.85397     13.97945         0.000492      0.001367      0.001648
     25.29247      4.58498      8.26289        -0.002617      0.001207     -0.002308
     13.83538     16.97828      7.53071         0.000916     -0.000846      0.000100
     14.62334      3.87605      5.90510        -0.002797      0.001335     -0.002888
     24.50391     17.68200      9.89392         0.006989      0.000208     -0.000451
     23.16175      3.41357      9.92689        -0.002251      0.001441     -0.001718
     15.96610     18.14969      5.86667         0.001807     -0.001437      0.000544
     22.12719      8.00284      0.03740        -0.000791      0.001874     -0.001405
     17.00886     13.56232     15.75739         0.001716     -0.005989      0.005260
     25.48667     12.44895     14.02123        -0.001252      0.000461     -0.007387
     13.63485      9.01077      1.80174         0.000628      0.007299     -0.006909
     16.72986      2.66762      7.56542        -0.001335      0.001154     -0.006744
     22.39686     18.89118      8.23652         0.000705      0.001633      0.000738
     23.35067     11.27273     15.70653        -0.001878     -0.006924     -0.004852
     15.83347     10.27603      0.05948        -0.014825      0.003646      0.005185
     27.92645      8.83680      8.23211         0.000401      0.000230      0.002837
     11.20549     12.72634      7.56220        -0.000712     -0.000246     -0.003128
     28.03361     11.26635      9.89065        -0.002607      0.003821      0.001067
     11.10102     10.29680      5.90680         0.000197     -0.007356      0.002679
     20.57571      4.79658     13.98050         0.002699      0.001511      0.001288
     18.55106     16.76291      1.81592        -0.000538     -0.001792     -0.002077
     20.53164      7.13782     15.76153        -0.001105      0.006120     -0.000860
     18.59806     14.41966      0.03734         0.004776     -0.003491     -0.003256
     23.85648      3.78853      5.86293         0.000697      0.001521      0.001046
     15.27130     17.77457      9.93025        -0.000861     -0.001698      0.000085
     25.75937      9.10839      1.76021        -0.002210     -0.006024      0.004981
     13.37614     12.45882     14.03333         0.000085      0.002564     -0.001158
     15.04174      6.61080      1.76455        -0.000660      0.007910     -0.012866
     24.10975     14.92996     14.01869         0.003067     -0.007951      0.000707
     33.27532     15.63364     15.78278         0.001029      0.000713      0.001127
      5.86113      5.93100      0.01151        -0.003372     -0.001411     -0.002086
     21.72586      2.61730      7.52685         0.000230      0.001193      0.000652
     17.40176     18.94575      8.26643         0.000645     -0.000552     -0.001753
     25.99690     17.02527      7.46095        -0.001925      0.000382     -0.005051
     13.13050      4.53333      8.34013         0.001612      0.001036     -0.000766
     17.13223      7.74600      0.11456        -0.012425     -0.005113      0.000058
     21.98982     13.75702     15.69226        -0.000124     -0.005276     -0.002647
     23.89161     18.23631      5.80909        -0.003113      0.001489      0.001496
     15.23405      3.32246      9.98994         0.007100      0.001798     -0.002928
     16.26986      9.40972      2.44305         0.013719     -0.017586      0.016049
 -----------------------------------------------------------------------------------
    total drift:                                0.002959     -0.006331     -0.011499


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1230.18915777 eV

  energy  without entropy=    -1230.18915777  energy(sigma->0) =    -1230.18915777
 


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


    POTLOK:  cpu time    0.5309: real time    0.5320


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


 stress matrix after NEB project (eV)
      2.15354     -5.04175     -0.48264
     -5.04175      8.84757     -0.59821
     -0.48264     -0.59821     -1.10012
  FORCES: max atom, RMS     0.027479    0.007304
  FORCE total and by dimension    0.091513    0.017649
  Stress total and by dimension   11.668230    8.847573
 writing wavefunctions
     LOOP+:  cpu time  112.2908: real time  115.6878
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.329   6.155   4.210  12.694
    2        2.328   6.155   4.209  12.693
    3        2.329   6.155   4.209  12.693
    4        2.329   6.155   4.211  12.695
    5        2.329   6.155   4.209  12.693
    6        2.329   6.155   4.210  12.694
    7        2.331   6.157   4.212  12.700
    8        2.331   6.157   4.212  12.700
    9        2.329   6.155   4.210  12.694
   10        2.329   6.155   4.210  12.694
   11        2.314   6.134   3.870  12.317
   12        2.318   6.273   3.864  12.454
   13        0.637   0.049   0.000   0.686
   14        0.637   0.049   0.000   0.686
   15        0.638   0.049   0.000   0.687
   16        0.638   0.049   0.000   0.688
   17        0.638   0.049   0.000   0.688
   18        0.638   0.049   0.000   0.687
   19        0.637   0.049   0.000   0.686
   20        0.638   0.049   0.000   0.686
   21        0.637   0.048   0.000   0.686
   22        0.637   0.048   0.000   0.686
   23        0.637   0.048   0.000   0.686
   24        0.637   0.048   0.000   0.686
   25        0.637   0.048   0.000   0.685
   26        0.637   0.048   0.000   0.686
   27        0.637   0.048   0.000   0.686
   28        0.637   0.048   0.000   0.686
   29        0.637   0.048   0.000   0.685
   30        0.637   0.048   0.000   0.685
   31        0.636   0.048   0.000   0.684
   32        0.637   0.048   0.000   0.685
   33        0.637   0.048   0.000   0.686
   34        0.637   0.048   0.000   0.686
   35        0.637   0.048   0.000   0.685
   36        0.635   0.048   0.000   0.684
   37        0.860   1.695   0.000   2.556
   38        0.860   1.695   0.000   2.555
   39        0.863   1.705   0.000   2.568
   40        0.863   1.705   0.000   2.568
   41        0.863   1.705   0.000   2.568
   42        0.863   1.705   0.000   2.568
   43        0.860   1.696   0.000   2.557
   44        0.861   1.695   0.000   2.556
   45        0.863   1.704   0.000   2.568
   46        0.863   1.705   0.000   2.568
   47        0.862   1.703   0.000   2.565
   48        0.862   1.703   0.000   2.565
   49        0.860   1.696   0.000   2.556
   50        0.861   1.695   0.000   2.556
   51        0.862   1.702   0.000   2.565
   52        0.862   1.702   0.000   2.565
   53        0.860   1.695   0.000   2.556
   54        0.860   1.695   0.000   2.556
   55        0.858   1.698   0.000   2.556
   56        0.856   1.694   0.000   2.551
   57        0.863   1.705   0.000   2.568
   58        0.863   1.705   0.000   2.568
   59        0.856   1.692   0.000   2.548
   60        0.860   1.700   0.000   2.560
   61        0.864   1.783   0.000   2.647
   62        0.864   1.783   0.000   2.647
   63        0.868   1.799   0.000   2.667
   64        0.868   1.799   0.000   2.667
   65        0.868   1.799   0.000   2.667
   66        0.868   1.799   0.000   2.666
   67        0.864   1.783   0.000   2.647
   68        0.864   1.784   0.000   2.648
   69        0.868   1.799   0.000   2.667
   70        0.868   1.799   0.000   2.667
   71        0.866   1.792   0.000   2.657
   72        0.866   1.792   0.000   2.657
   73        0.864   1.784   0.000   2.648
   74        0.864   1.785   0.000   2.649
   75        0.866   1.791   0.000   2.657
   76        0.866   1.791   0.000   2.657
   77        0.864   1.783   0.000   2.647
   78        0.864   1.783   0.000   2.647
   79        0.863   1.781   0.000   2.644
   80        0.862   1.780   0.000   2.643
   81        0.868   1.799   0.000   2.667
   82        0.868   1.799   0.000   2.667
   83        0.863   1.781   0.000   2.644
   84        0.864   1.781   0.000   2.645
   85        0.874   1.761   0.000   2.635
   86        0.874   1.761   0.000   2.635
   87        0.877   1.771   0.000   2.648
   88        0.877   1.772   0.000   2.648
   89        0.877   1.771   0.000   2.648
   90        0.877   1.771   0.000   2.648
   91        0.874   1.761   0.000   2.635
   92        0.874   1.761   0.000   2.635
   93        0.873   1.764   0.000   2.637
   94        0.873   1.765   0.000   2.638
   95        0.873   1.764   0.000   2.637
   96        0.873   1.764   0.000   2.637
   97        0.872   1.759   0.000   2.631
   98        0.872   1.760   0.000   2.632
   99        0.873   1.764   0.000   2.637
  100        0.873   1.764   0.000   2.637
  101        0.872   1.759   0.000   2.631
  102        0.872   1.758   0.000   2.630
  103        0.872   1.758   0.000   2.630
  104        0.871   1.758   0.000   2.630
  105        0.873   1.765   0.000   2.638
  106        0.873   1.765   0.000   2.637
  107        0.871   1.758   0.000   2.630
  108        0.873   1.758   0.000   2.631
  109        1.571   3.559   0.000   5.130
  110        1.571   3.559   0.000   5.130
  111        1.571   3.565   0.000   5.136
  112        1.571   3.565   0.000   5.136
  113        1.571   3.565   0.000   5.136
  114        1.571   3.565   0.000   5.136
  115        1.571   3.559   0.000   5.130
  116        1.571   3.559   0.000   5.130
  117        1.572   3.561   0.000   5.133
  118        1.572   3.561   0.000   5.133
  119        1.571   3.562   0.000   5.133
  120        1.571   3.562   0.000   5.133
  121        1.571   3.558   0.000   5.128
  122        1.571   3.558   0.000   5.128
  123        1.571   3.562   0.000   5.133
  124        1.571   3.562   0.000   5.133
  125        1.571   3.557   0.000   5.128
  126        1.571   3.557   0.000   5.128
  127        1.570   3.565   0.000   5.135
  128        1.572   3.561   0.000   5.133
  129        1.572   3.562   0.000   5.133
  130        1.572   3.561   0.000   5.133
  131        1.570   3.564   0.000   5.133
  132        1.575   3.555   0.000   5.131
  133        1.572   3.561   0.000   5.133
  134        1.572   3.561   0.000   5.133
  135        1.571   3.557   0.000   5.128
  136        1.571   3.558   0.000   5.128
  137        1.572   3.561   0.000   5.133
  138        1.572   3.561   0.000   5.133
  139        1.571   3.558   0.000   5.129
  140        1.571   3.558   0.000   5.129
  141        1.571   3.562   0.000   5.133
  142        1.571   3.562   0.000   5.133
  143        1.571   3.559   0.000   5.130
  144        1.571   3.559   0.000   5.130
  145        1.569   3.569   0.000   5.138
  146        1.570   3.565   0.000   5.135
  147        1.571   3.565   0.000   5.136
  148        1.571   3.565   0.000   5.136
  149        1.571   3.562   0.000   5.133
  150        1.571   3.562   0.000   5.133
  151        1.571   3.565   0.000   5.136
  152        1.571   3.565   0.000   5.136
  153        1.569   3.567   0.000   5.136
  154        1.570   3.566   0.000   5.136
  155        1.571   3.559   0.000   5.130
  156        1.571   3.560   0.000   5.130
  157        1.608   3.339   0.000   4.947
--------------------------------------------------
tot        182.631 375.482  49.836 607.948
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.028   0.013   1.722   1.764
   12       -0.003   0.002  -0.256  -0.257
   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        0.003   0.008   0.000   0.011
   56        0.003   0.008   0.000   0.011
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.004   0.009   0.000   0.013
   60        0.002   0.008   0.000   0.010
   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  -0.001   0.000  -0.001
   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  -0.001   0.000  -0.001
   80       -0.000  -0.001   0.000  -0.001
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.002   0.000  -0.002
   84       -0.000  -0.001   0.000  -0.001
   85        0.000   0.001   0.000   0.001
   86        0.000   0.001   0.000   0.001
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.001   0.000   0.001
   92        0.000   0.001   0.000   0.001
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.002   0.000   0.002
   98        0.000   0.001   0.000   0.001
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.001   0.000   0.001
  102        0.000   0.002   0.000   0.002
  103        0.000   0.002   0.000   0.002
  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   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.004   0.000   0.004
  128        0.000   0.011   0.000   0.011
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.003   0.000   0.003
  132        0.000   0.008   0.000   0.008
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.004   0.000   0.004
  146       -0.000   0.010   0.000   0.010
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.008   0.000   0.008
  154       -0.000   0.007   0.000   0.006
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.001   0.072   0.000   0.073
--------------------------------------------------
tot          0.038   0.180   1.466   1.683
 

 total amount of memory used by VASP MPI-rank0   115623. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       8646. kBytes
   fftplans  :      11053. kBytes
   grid      :      34007. kBytes
   one-center:        108. kBytes
   wavefun   :      31809. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      400.313
                            User time (sec):      175.589
                          System time (sec):      224.724
                         Elapsed time (sec):      412.061
  
                   Maximum memory used (kb):      397168.
                   Average memory used (kb):           0.
  
                          Minor page faults:        86951
                          Major page faults:            0
                 Voluntary context switches:        10612
