MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 05 17 
  23:13:35 
 
 
  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 
    
   
   
           0.18063060       0.56362776       0.72815889 
           0.38556780       0.57052600       0.67024673 
           0.28628048       0.61277288       0.72929214 
           0.39736699       0.62677721       0.49225863 
           0.47325673       0.64768864       0.77835644 
           0.17274569       0.37699490       0.74158576 
           0.12352741       0.62419850       0.57265139 
           0.13763545       0.62724296       0.84713084 
           0.46235216       0.59610070       0.45120845 
           0.39255100       0.73634855       0.48470066 
           0.34518940       0.58326219       0.42835731 
           0.46871042       0.75756108       0.77686233 
           0.46666945       0.61447830       0.88270760 
           0.10257154       0.34481122       0.74541608 
           0.20589239       0.34058084       0.83271890 
           0.20408319       0.32692715       0.65556039 
           0.15360988       0.58079052       0.48208881 
           0.12725364       0.73374805       0.56438982 
           0.05257896       0.59571068       0.57390570 
           0.30758956       0.95375179       0.93596025 
           0.54028643       0.61959359       0.74331321 
           0.39400080       0.42098487       0.67475162 
   
  
  
           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
  
  
        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
        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 
   
  
  
          0.18063060       0.56362776       0.72815889 
          0.38556780       0.57052600       0.67024673 
          0.28628048       0.61277288       0.72929214 
          0.39736699       0.62677721       0.49225863 
          0.47325673       0.64768864       0.77835644 
          0.17274569       0.37699490       0.74158576 
          0.12352741       0.62419850       0.57265139 
          0.13763545       0.62724296       0.84713084 
          0.46235216       0.59610070       0.45120845 
          0.39255100       0.73634855       0.48470066 
          0.34518940       0.58326219       0.42835731 
          0.46871042       0.75756108       0.77686233 
          0.46666945       0.61447830       0.88270760 
          0.10257154       0.34481122       0.74541608 
          0.20589239       0.34058084       0.83271890 
          0.20408319       0.32692715       0.65556039 
          0.15360988       0.58079052       0.48208881 
          0.12725364       0.73374805       0.56438982 
          0.05257896       0.59571068       0.57390570 
          0.30758956       0.95375179       0.93596025 
          0.54028643       0.61959359       0.74331321 
          0.39400080       0.42098487       0.67475162 
  
  
     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 
  
 
 
  
       0.46    0.49
       0.62    0.65
   
          4.76039610 
       1407.85873353 
      -2391.64744931 
         95.12406799 
        988.89567318 
       -957.91857019 
         -0.00544744 
       -275.99467617 
       1414.08307395 
        285.15580164 
        285.16124908 
        285.15761745 
   
  
  
       0.69    0.69
       0.69    0.69
   
        -29.20933617 
        -29.20873704 
        -29.20913646 
   
  
  
       0.66    0.67
       0.67    0.67
   
       -116.98247763 
       -116.92668588 
       -116.96388038 
   
  
  
       0.62    0.62
       0.62    0.62
   
       -122.83722370 
       -122.78080690 
       -122.81841810 
   
  
  
       0.73    0.73
       0.76    0.77
   
       -123.01662909 
       -122.96021023 
       -122.99782280 
   
  
  
       0.42    0.42
       0.62    0.62
   
       -110.20442070 
       -110.14800184 
       -110.18561441 
   
  
  
       0.46    0.47
       0.66    0.66
   
       -108.70125785 
       -108.64483899 
       -108.68245157 
   
  
  
       0.46    0.47
       0.66    0.67
   
       -108.18331790 
       -108.12689903 
       -108.16451161