MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 11 12 
  20:02:02 
 
 
  TMOS
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.73000000      0.77000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       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 
    
   
   
           0.47620692       0.57383973       0.45048616 
           0.47967884       0.75216613       0.40782884 
           0.56363132       0.54821939       0.61082484 
           0.55855855       0.47767246       0.31477499 
           0.30104505       0.51991197       0.46712541 
           0.40463370       0.77294562       0.28002165 
           0.48886371       0.62011818       0.71989850 
           0.62024415       0.35024014       0.36737840 
           0.22399096       0.62477026       0.54200566 
           0.36513153       0.87437896       0.27714795 
           0.32231589       0.70164570       0.27434753 
           0.47183570       0.75761047       0.19563368 
           0.41879926       0.55143270       0.76763401 
           0.43382528       0.70395400       0.67705874 
           0.55944294       0.65732980       0.79412898 
           0.72564922       0.36736589       0.38924416 
           0.61128332       0.27217129       0.29172710 
           0.56908462       0.31860225       0.45767255 
           0.29349389       0.69567501       0.58698840 
           0.16470888       0.57747596       0.62027742 
           0.15791552       0.67750648       0.47320531 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
  
 
 
  
          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 
  
 
 
  
   TMOS
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
       40
       -1
       -1
        56.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -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      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  
           0.00000000
           0.00000006
           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  
  
  
        0
       -1
        0
        2
         0.00000000
        -0.02000000
        0
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
        1
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         1.11000000      0.73000000      0.77000000      0.32000000
      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  
        28.08500000     16.00000000     12.01100000      1.00000000
         0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      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
        28.57142857
         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
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
        21 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    O    2
    O    2
    O    2
    O    2
    C    3
    C    3
    C    3
    C    3
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       4O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      12H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          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 
   
  
  
          0.47620692       0.57383973       0.45048616 
          0.47967884       0.75216613       0.40782884 
          0.56363132       0.54821939       0.61082484 
          0.55855855       0.47767246       0.31477499 
          0.30104505       0.51991197       0.46712541 
          0.40463370       0.77294562       0.28002165 
          0.48886371       0.62011818       0.71989850 
          0.62024415       0.35024014       0.36737840 
          0.22399096       0.62477026       0.54200566 
          0.36513153       0.87437896       0.27714795 
          0.32231589       0.70164570       0.27434753 
          0.47183570       0.75761047       0.19563368 
          0.41879926       0.55143270       0.76763401 
          0.43382528       0.70395400       0.67705874 
          0.55944294       0.65732980       0.79412898 
          0.72564922       0.36736589       0.38924416 
          0.61128332       0.27217129       0.29172710 
          0.56908462       0.31860225       0.45767255 
          0.29349389       0.69567501       0.58698840 
          0.16470888       0.57747596       0.62027742 
          0.15791552       0.67750648       0.47320531 
  
 
 
  
       0.82    0.87
       0.93    0.98
   
         11.89623751 
       1527.30368060 
      -3553.79752211 
        180.52522946 
       1934.01822193 
      -1926.00377941 
          0.02379110 
       -346.52000941 
       2570.37101784 
        397.81686751 
        397.79307641 
        397.80893714 
   
  
  
       0.85    0.90
       0.85    0.90
   
        -14.32072017 
        -14.32460657 
        -14.32201564 
   
  
  
       0.72    0.76
       0.72    0.76
   
       -119.88186362 
       -119.91181256 
       -119.89184660 
   
  
  
       0.76    0.81
       0.76    0.81
   
       -124.51058603 
       -124.53942763 
       -124.52019989 
   
  
  
       0.80    0.84
       0.82    0.88
   
       -124.60919524 
       -124.63802505 
       -124.61880518 
   
  
  
       0.74    0.79
       0.87    0.92
   
       -115.29964296 
       -115.32567084 
       -115.30831892 
   
  
  
       0.81    0.85
       0.93    0.99
   
       -113.91717168 
       -113.93690776 
       -113.92375038 
   
  
  
       0.77    0.82
       0.90    0.95
   
       -113.52095016 
       -113.54734512 
       -113.52974848 
   
  
  
       0.84    0.89
       0.97    1.02
   
       -113.44379708 
       -113.46669228 
       -113.45142881 
   
  
  
       0.77    0.82
       0.90    0.95
   
       -113.41162913 
       -113.43627727 
       -113.41984518 
   
  
  
       0.70    0.75
       0.83    0.89
   
       -113.40823045 
       -113.43354434 
       -113.41666841 
   
  
  
       0.82    0.96
       0.95    1.09
   
       -113.40865646 
       -113.43488567 
       -113.41739953 
   
  
  
       1.31    1.38
       1.45    1.53
   
       -113.40984486 
       -113.43574663 
       -113.41847878 
   
  
  
       1.49    1.55
       1.63    1.69
   
       -113.40929043 
       -113.43419042 
       -113.41759043 
   
  
  
       1.22    1.29
       1.36    1.43
   
       -113.41677219 
       -113.44188618 
       -113.42514352