MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 05 17 
  22:59:09 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     200
       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
 
 
  
   
    
           15.00000000       0.00000000       0.00000000 
            0.00000000      10.00000000       0.00000000 
            0.00000000       0.00000000      10.00000000 
    
       1500.00000000 
    
            0.06666667       0.00000000       0.00000000 
            0.00000000       0.10000000       0.00000000 
            0.00000000       0.00000000       0.10000000 
    
   
   
           0.16901662       0.56810015       0.72888637 
           0.37714040       0.62075293       0.69135331 
           0.27250890       0.62037377       0.73138094 
           0.39261090       0.65661532       0.50407197 
           0.42956857       0.73345427       0.82218339 
           0.16421561       0.38147401       0.74323300 
           0.11449973       0.62861725       0.57192534 
           0.12674728       0.63163488       0.84842479 
           0.46107359       0.63959697       0.46620107 
           0.37820886       0.76479474       0.49722308 
           0.34695608       0.60461408       0.43424641 
           0.49870954       0.75262758       0.78145824 
           0.44677843       0.65637132       0.89963884 
           0.09424902       0.34811213       0.74678177 
           0.19743347       0.34626509       0.83484814 
           0.19634937       0.33220223       0.65730877 
           0.14557106       0.58442268       0.48238567 
           0.11963343       0.73811604       0.56372283 
           0.04335967       0.60156815       0.57178801 
           0.38484242       0.84937486       0.85913412 
           0.52846174       0.46315026       0.69398374 
           0.48405655       0.43871336       0.68080330 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
  
 
 
  
          1        2        2 
         0.00000000       0.00000000       0.00000000 
         1.00000000       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 
          0.00000000       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.00000000       0.50000000       0.50000000 
  
  
          0.25000000 
          0.25000000 
          0.25000000 
          0.25000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
       36
       -1
       -1
        45.00000000
        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
         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
       200
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000007
           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
   
  
  
       80
       50
       50
      160
      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
  
  
        3
        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
        40.90909091
         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
      200
        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  
  
 
 
        22 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    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
    H    4
    H    4
    H    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       1O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      15H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          15.00000000       0.00000000       0.00000000 
           0.00000000      10.00000000       0.00000000 
           0.00000000       0.00000000      10.00000000 
   
      1500.00000000 
   
           0.06666667       0.00000000       0.00000000 
           0.00000000       0.10000000       0.00000000 
           0.00000000       0.00000000       0.10000000 
   
  
  
          0.16901662       0.56810015       0.72888637 
          0.37714040       0.62075293       0.69135331 
          0.27250890       0.62037377       0.73138094 
          0.39261090       0.65661532       0.50407197 
          0.42956857       0.73345427       0.82218339 
          0.16421561       0.38147401       0.74323300 
          0.11449973       0.62861725       0.57192534 
          0.12674728       0.63163488       0.84842479 
          0.46107359       0.63959697       0.46620107 
          0.37820886       0.76479474       0.49722308 
          0.34695608       0.60461408       0.43424641 
          0.49870954       0.75262758       0.78145824 
          0.44677843       0.65637132       0.89963884 
          0.09424902       0.34811213       0.74678177 
          0.19743347       0.34626509       0.83484814 
          0.19634937       0.33220223       0.65730877 
          0.14557106       0.58442268       0.48238567 
          0.11963343       0.73811604       0.56372283 
          0.04335967       0.60156815       0.57178801 
          0.38484242       0.84937486       0.85913412 
          0.52846174       0.46315026       0.69398374 
          0.48405655       0.43871336       0.68080330 
  
  
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
  
  
         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
       2.37    2.39
       2.68    2.70
   
          4.76039610 
       1365.72828289 
      -2353.45143248 
         94.81622212 
        988.89567318 
       -957.91857019 
         -0.00346637 
       -284.74246393 
       1414.08307395 
        272.16771525 
        272.17118163 
        272.16887071 
   
  
  
       3.33    3.34
       3.33    3.34
   
        -39.92089108 
        -39.89480584 
        -39.91219600 
   
  
  
       2.59    2.60
       2.59    2.60
   
       -117.37085744 
       -117.31654549 
       -117.35275346 
   
  
  
       2.07    2.09
       2.07    2.09
   
       -122.24109464 
       -122.18484856 
       -122.22234595 
   
  
  
       2.70    2.71
       2.85    2.86
   
       -122.37219427 
       -122.31577940 
       -122.35338932 
   
  
  
       2.49    2.50
       3.59    3.60
   
       -109.89159333 
       -109.83520552 
       -109.87279740 
   
  
  
       2.30    2.31
       3.44    3.46
   
       -108.45518521 
       -108.39878620 
       -108.43638554 
   
  
  
       2.33    2.34
       2.70    2.71
   
       -107.94470864 
       -107.88831980 
       -107.92591236 
   
  
  
       2.28    2.30
       2.66    2.68
   
       -107.79947643 
       -107.74310348 
       -107.78068544 
   
  
  
       2.39    2.40
       2.83    2.84
   
       -107.78945275 
       -107.73308431 
       -107.77066327 
   
  
  
       2.12    2.14
       2.56    2.58
   
       -107.78410955 
       -107.72774780 
       -107.76532230 
   
  
  
       2.39    2.42
       2.76    2.78
   
       -107.78500759 
       -107.72864531 
       -107.76622016 
   
  
  
       1.89    1.93
       2.31    2.35
   
       -107.79191882 
       -107.73555361 
       -107.77313042 
   
  
  
       2.32    2.34
       2.82    2.84
   
       -107.79407358 
       -107.73770508 
       -107.77528408 
   
  
  
       2.09    2.11
       2.49    2.52
   
       -107.79711444 
       -107.74074383 
       -107.77832423 
   
  
  
       1.58    1.71
       2.07    2.23
   
       -107.80130042 
       -107.74493177 
       -107.78251087 
   
  
  
       0.87    0.89