MD JobServer / TaskServer



 
  vasp 
  6.1.1  
  19Jun20 (build Jun 25 2020 02:42:34) complex                          parallel 
  Lin64 
  2022 12 11 
  19:40:03 
 
 
   tertiary + O2
       0
   Normal
   Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
       2
        0.00001000
       -0.02000000
     100
       2
       1
      400.00000000
        0.77000000      0.32000000      0.73000000
   Auto
       1
        0.20000000
       1
   F  
   F  
       4
   Normal (blocked Davidson)
      60
       1
        0.00001000
       1
 
 
  
   
          10.00000000       0.00000000       0.00000000 
           0.00000000      10.00000000       0.00000000 
           0.00000000       0.00000000      10.00000000 
   
      1000.00000000 
   
           0.10000000       0.00000000       0.00000000 
           0.00000000       0.10000000       0.00000000 
           0.00000000       0.00000000       0.10000000 
   
  
  
          0.48674310       0.43818834       0.37427879 
          0.49745109       0.59017474       0.34824062 
          0.60615731       0.36535879       0.30838477 
          0.35405446       0.38436922       0.31595475 
          0.41372752       0.64128189       0.39595690 
          0.49507608       0.60912094       0.24088420 
          0.59112767       0.62767512       0.38962979 
          0.69945407       0.40345427       0.34997885 
          0.60466719       0.38286062       0.20068013 
          0.59875949       0.25832656       0.32777957 
          0.35172335       0.40194641       0.20827399 
          0.27016835       0.43580186       0.36287242 
          0.34650285       0.27734489       0.33533484 
          0.48857882       0.41995305       0.48171213 
          0.42037132       0.50066659       0.75089877 
          0.52595332       0.45973846       0.84305225 
  
 
 
          1 
          2 
          3 
          4 
          5 
          6 
          7 
          8 
          9 
         10 
         11 
         12 
         13 
         14 
         15 
         16 
 
 
  
          2        2        2 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       0.50000000       0.00000000 
         0.00000000       0.00000000       0.50000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.00000000 
          0.00000000       0.50000000       0.50000000 
          0.50000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.50000000 
  
  
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
  
 
 
  
   tertiary + O2
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       11
       28
       -1
       -1
        38.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     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
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        60
        -5
         2
        400.00000000
    
      T  
      F  
           0.00100000
           0.00000009
           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
   
  
  
       50
       50
       50
      100
      100
      100
    F  
  
  
      100
        2
        0
        2
         0.00000000
        -0.02000000
        1
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
      100
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         0.77000000      0.32000000      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
  
  
        4
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        12.01100000      1.00000000     16.00000000
         0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    F  
   
    F  
    F  
    F  
    F  
    F  
        -1.00000000
        0
        0
         0.00000000
         0.00000000
         0.00000000
         1.00000000
         1.00000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        0
        0
    F  
         0.00000000
         0.00000000
        0
  
  
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
        37.50000000
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
         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  
    F  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -2.00000000
        -2.00000000
        -1.00000000
    F  
       -1
         0.00000000
        0
        0
       -1
       -1
       -1
       60
        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
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
        16 
         3 
  
   ion
   element
   atomtype
   
    C    1
    C    1
    C    1
    C    1
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    O    3
    O    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      10H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       2O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
          10.00000000       0.00000000       0.00000000 
           0.00000000      10.00000000       0.00000000 
           0.00000000       0.00000000      10.00000000 
   
      1000.00000000 
   
           0.10000000       0.00000000       0.00000000 
           0.00000000       0.10000000       0.00000000 
           0.00000000       0.00000000       0.10000000 
   
  
  
          0.48674310       0.43818834       0.37427879 
          0.49745109       0.59017474       0.34824062 
          0.60615731       0.36535879       0.30838477 
          0.35405446       0.38436922       0.31595475 
          0.41372752       0.64128189       0.39595690 
          0.49507608       0.60912094       0.24088420 
          0.59112767       0.62767512       0.38962979 
          0.69945407       0.40345427       0.34997885 
          0.60466719       0.38286062       0.20068013 
          0.59875949       0.25832656       0.32777957 
          0.35172335       0.40194641       0.20827399 
          0.27016835       0.43580186       0.36287242 
          0.34650285       0.27734489       0.33533484 
          0.48857882       0.41995305       0.48171213 
          0.42037132       0.50066659       0.75089877 
          0.52595332       0.45973846       0.84305225 
  
 
 
  
       0.68    0.75
       0.79    0.86
   
          5.80740863 
        838.41514555 
      -2040.09123476 
        129.26723662 
       1148.52741366 
      -1154.49115607 
         -0.00538760 
       -258.32541662 
       1577.82161421 
        246.92562363 
        246.93101123 
        246.92741949 
   
  
  
       0.75    0.82
       0.75    0.82
   
        -14.90994230 
        -14.90209421 
        -14.90732627 
   
  
  
       0.68    0.75
       0.68    0.75
   
        -86.97567714 
        -86.97784376 
        -86.97639935