MD JobServer / TaskServer



 
  vasp 
  6.4.1  
  05Apr23 (build Apr 16 2023 21:42:41) complex                          parallel 
  Lin64 
  2025 04 10 
  03:13:12 
 
 
  Bulk_VBiO4_HSE06
       1
  Normal
  All
       4
   T  
       2
       0
       1
      60
       2
      -1
        0.00000001
       0
       0
      400.00000000
     160
        1.34000000      1.46000000      0.73000000
   F  
   T  
        0.40000000
       1
   F  
   F  
      10
   F  
   F  
        0.20000000
   T  
       1
       1
       1
       1
       4
  Normal
      12
 
 
  
   
    
            2.54409349      -2.54409349      -5.75016316 
           -2.54409349       2.54409349      -5.75016317 
            2.54409349       2.54409349       5.75016317 
    
        148.86969306 
    
            0.19653366       0.00000000      -0.08695405 
            0.00000000       0.19653366      -0.08695405 
            0.19653366       0.19653366       0.00000000 
    
   
   
           0.50000000       0.50000000       0.00000000 
           0.25000000       0.75000000       0.50000000 
           0.00000000       0.00000000       0.00000000 
           0.75000000       0.25000000       0.50000000 
           0.72181035       0.33024172       0.89151303 
           0.58029732       0.97181035       0.89156863 
           0.08024172       0.68872869       0.10843137 
           0.43872869       0.83029732       0.10848697 
           0.31127131       0.41970268       0.39151303 
           0.66975828       0.56127131       0.39156863 
           0.02818965       0.91975828       0.60848697 
           0.16970268       0.27818965       0.60843137 
   
  
  
           1 
           2 
           7 
           6 
          17 
          18 
          19 
          20 
          13 
          14 
          15 
          16 
  
 
 
  
          0.00000000       0.00000000       0.00000000 
          0.20000000       0.00000000       0.00000000 
          0.40000000       0.00000000       0.00000000 
          0.20000000       0.20000000       0.00000000 
          0.40000000       0.20000000       0.00000000 
         -0.40000000       0.20000000       0.00000000 
          0.40000000       0.40000000       0.00000000 
          0.00000000       0.00000000       0.33333330 
          0.20000000       0.00000000       0.33333330 
          0.40000000       0.00000000       0.33333330 
          0.20000000       0.20000000       0.33333330 
          0.40000000       0.20000000       0.33333330 
         -0.40000000       0.20000000      -0.33333330 
          0.40000000       0.40000000       0.33333330 
          0.00000000       0.50000000       0.00000000 
          0.00000000       0.45454550       0.00000000 
          0.00000000       0.40909090       0.00000000 
          0.00000000       0.36363640       0.00000000 
          0.00000000       0.31818180       0.00000000 
          0.00000000       0.27272730       0.00000000 
          0.00000000       0.22727270       0.00000000 
          0.00000000       0.18181820       0.00000000 
          0.00000000       0.13636360       0.00000000 
          0.00000000       0.09090910       0.00000000 
          0.00000000       0.04545450       0.00000000 
          0.00000000       0.00000000       0.00000000 
          0.04545450       0.00000000       0.00000000 
          0.09090910       0.00000000       0.00000000 
          0.13636360       0.00000000       0.00000000 
          0.18181820       0.00000000       0.00000000 
          0.22727270       0.00000000       0.00000000 
          0.27272730       0.00000000       0.00000000 
          0.31818180       0.00000000       0.00000000 
          0.36363640       0.00000000       0.00000000 
          0.40909090       0.00000000       0.00000000 
          0.45454550       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.45833330       0.00000000       0.04166670 
          0.41666670       0.00000000       0.08333330 
          0.37500000       0.00000000       0.12500000 
          0.33333330       0.00000000       0.16666670 
          0.29166670       0.00000000       0.20833330 
          0.25000000       0.00000000       0.25000000 
          0.20833330       0.00000000       0.29166670 
          0.16666670       0.00000000       0.33333330 
          0.12500000       0.00000000       0.37500000 
          0.08333330       0.00000000       0.41666670 
          0.04166670       0.00000000       0.45833330 
          0.00000000       0.00000000       0.50000000 
          0.00000000       0.00000000       0.40000000 
          0.00000000       0.00000000       0.30000000 
          0.00000000       0.00000000       0.20000000 
          0.00000000       0.00000000       0.10000000 
          0.00000000       0.00000000       0.00000000 
  
  
          0.01333333 
          0.05333333 
          0.05333333 
          0.05333333 
          0.05333333 
          0.05333333 
          0.05333333 
          0.02666667 
          0.10666667 
          0.10666667 
          0.10666667 
          0.10666667 
          0.10666667 
          0.10666667 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
          0.00000000 
  
 
 
  
   Bulk_VBiO4_HSE06
    F  
  
  
   normal
       400.00000000
       605.39200000
         0.00000001
       58
       10
      160
       -1
       -1
       208.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     F  
          0.00000000      0.00000000      0.00000000
      -100
         2
     F  
   
   
         1
         0
         1
   
   
         2
     F  
          1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000
         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        60
         0
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000000
           0.30000000
          4
           0.40000000
    
   
   
          0.40000000
          1.00000000
          0.10000000
          1.60000000
          1.00000000
    
          4
      F  
        -45
         100.00000000
          1
          1
          5
    
   
   
     F  
     F  
         0
          1.00000000
       -100.00000000   -100.00000000   -100.00000000
          0.00000000
   
  
  
       28
       28
       56
       56
       56
      112
    T  
  
  
        0
       -1
        0
        0
         0.00000000
         0.00000010
        0
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
        1
      256
        10.00000000
  
  
        3
         0.00001000
  
  
       10
         1.34000000      1.46000000      0.73000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    F  
    F  
    F  
    F  
    F  
    F  
    F  
    F  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
        8
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        50.94100000    208.98000000     16.00000000
         0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    T  
   normal
    F  
    F  
    F  
    F  
    F  
    T  
        -1.00000000
        0
        0
         0.25000000
        -1.00000000
         0.00000000
         0.75000000
         0.75000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        4
        1
    F  
         0.20000000
         0.20000000
        1
  
  
    F  
        1
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
         7.44348465
         1.00000000
  
  
    F  
    F  
    F  
    F  
         0.10000000
        -1.00000000
         0.00200000
        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
    F  
         0.00000000      0.00000000      0.00000000
    T  
    F  
    F  
    F  
    T  
        0
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000
  
  
    F  
       -1
       -1
    F  
    F  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -1.60000002
        -1.60000002
        -1.00000000
    F  
       -1
         0.00000000
        0
        0
       -1
       -1
       -1
        1
        1
        3
        4
        0
       -30.00000000
       -30.00000000
      -200.00000000
        0
        -0.10000000
    F  
    F  
    F  
    F  
    F  
    F  
    F  
        1
        1
        1
     2800
        0
       -1
       -1
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
        1
    F  
  
  
    F  
  
 
 
        24 
         3 
  
   ion
   element
   atomtype
   
    V    1
    V    1
    V    1
    V    1
    Bi   2
    Bi   2
    Bi   2
    Bi   2
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       4V      50.94100000     13.00000000  PAW_PBE V_sv 02Aug2007                
       4Bi    208.98000000     15.00000000  PAW_PBE Bi_d 06Sep2000                
      16O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
           5.08818698       0.00000000       0.00000000 
           0.00000000       5.08818698       0.00000000 
           0.00000000       0.00000000      11.50032633 
   
       297.73938612 
   
           0.19653366       0.00000000       0.00000000 
           0.00000000       0.19653366       0.00000000 
           0.00000000       0.00000000       0.08695405 
   
  
  
          0.50000000       0.50000000       0.00000000 
          0.50000000       0.00000000       0.25000000 
          0.00000000       0.00000000       0.50000000 
          0.00000000       0.50000000       0.75000000 
          0.00000000       0.00000000       0.00000000 
          0.00000000       0.50000000       0.25000000 
          0.50000000       0.50000000       0.50000000 
          0.50000000       0.00000000       0.75000000 
          0.14154083       0.74997220       0.41973048 
          0.75002780       0.14154083       0.16973048 
          0.24997220       0.85845917       0.16973048 
          0.85845917       0.25002780       0.41973048 
          0.64154083       0.74997220       0.33026952 
          0.75002780       0.64154083       0.08026952 
          0.35845917       0.25002780       0.33026952 
          0.24997220       0.35845917       0.08026952 
          0.64154083       0.24997220       0.91973048 
          0.25002780       0.64154083       0.66973048 
          0.74997220       0.35845917       0.66973048 
          0.35845917       0.75002780       0.91973048 
          0.14154083       0.24997220       0.83026952 
          0.25002780       0.14154083       0.58026952 
          0.85845917       0.75002780       0.83026952 
          0.74997220       0.85845917       0.58026952 
  
 
 
  
   29012.5029020.01
   
        840.76469371 
     -16641.87894808 
      -5768.57618630 
        713.31127519 
      26104.13159288 
     -26026.61201111 
          0.01294510 
      -2547.72951662 
      22493.94103959 
       -220.96565342 
       -220.97859852 
       -220.96996845 
   
  
  
   29011.1029023.88
   
       -221.66940341 
       -221.68200935 
       -221.67360539 
   
  
  
   29083.3029097.94
   
       -221.97096658 
       -221.98333154 
       -221.97508823 
   
  
  
   29108.4429121.34
   
       -222.06165188 
       -222.07381302 
       -222.06570559 
   
  
  
   29014.3229025.25
   
       -222.09710156 
       -222.10911393 
       -222.10110569 
   
  
  
   28999.0329012.19
   
       -222.11201141 
       -222.12394054 
       -222.11598779 
   
  
  
   28865.8328878.82
   
       -222.11712353 
       -222.12900862 
       -222.12108523 
   
  
  
   28922.6628932.77
   
       -222.11871194 
       -222.13057873 
       -222.12266754 
   
  
  
   28935.1528946.47
   
       -222.11928981 
       -222.13114824 
       -222.12324262 
   
  
  
   29097.6529111.51
   
       -222.11953143 
       -222.13138925 
       -222.12348404 
   
  
  
   29003.7229020.69
   
       -222.11960879 
       -222.13146851 
       -222.12356203 
   
  
  
   28908.5328927.05
   
       -222.11963154 
       -222.13149352 
       -222.12358553 
   
  
  
   28954.8328974.19
   
       -222.11963919 
       -222.13150346 
       -222.12359395 
   
  
  
   28876.6628893.40
   
       -222.11964232 
       -222.13150835 
       -222.12359767 
   
  
  
   28907.5528908.84
   
       -222.11964366 
       -222.13151060 
       -222.12359930 
   
  
  
   28994.8929008.03
   
       -222.11964412 
       -222.13151147 
       -222.12359990 
   
  
  
   28877.8528891.14
   
       -222.11964428 
       -222.13151170 
       -222.12360009 
   
  
  
   28934.0328944.90
   
       -222.11964431 
       -222.13151180 
       -222.12360014 
   
  
  
   28763.3528775.22
   
       -222.11964432 
       -222.13151214 
       -222.12360026 
   
  
  
   28792.2028808.30
   
       -222.11964437 
       -222.13151222 
       -222.12360032 
   
  
  
   28839.9128850.77
   
       -222.11964422 
       -222.13151212 
       -222.12360019 
   
  
  
   28800.6128817.49
   
       -222.11964439 
       -222.13151232 
       -222.12360036 
   
  
  
   28801.7328817.78
   
       -222.11964440 
       -222.13151243 
       -222.12360041 
   
  
  
   28918.2228930.60
   
       -222.11964442 
       -222.13151246 
       -222.12360044 
   
  
  
   28769.8028778.98
   
       -222.11964439 
       -222.13151244 
       -222.12360041 
   
  
  
   28810.2628828.56
   
       -222.11964442 
       -222.13151246 
       -222.12360043 
   
  
  
   28668.2128681.32
   
       -222.11964436 
       -222.13151241 
       -222.12360038 
   
  
  
   28702.7628711.18
   
       -222.11964442 
       -222.13151247 
       -222.12360044