MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 12 12 
  21:46:22 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.77000000      1.11000000      0.32000000
       -0.01200000     -0.00600000      0.00200000      0.00000000      0.00000000      0.00000000     -0.00600000      0.00000000      0.00000000      0.00000000     -0.00100000      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      0.10600000
  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 
    
   
   
           0.46315023       0.59719113       0.45290996 
           0.25647198       0.77186205       0.59747132 
           0.17824574       0.63285418       0.33608015 
           0.21053241       0.47027306       0.59516049 
           0.43243863       0.34926772       0.26224447 
           0.55584121       0.31375132       0.54142678 
           0.27871028       0.61524378       0.49480560 
           0.53640056       0.43236188       0.39587637 
           0.48564740       0.67436475       0.37673053 
           0.52187535       0.62688699       0.54188019 
           0.72959274       0.46566359       0.30747460 
           0.30929374       0.76620372       0.69399183 
           0.14990534       0.78779592       0.61927726 
           0.29309959       0.86140701       0.54481151 
           0.07138620       0.64587576       0.35937583 
           0.18701484       0.54510868       0.27035891 
           0.21004218       0.72108837       0.27862145 
           0.10549711       0.48995749       0.62204556 
           0.26563180       0.45525092       0.68925894 
           0.21216875       0.37524179       0.53960199 
           0.33610720       0.32853345       0.31059944 
           0.47484496       0.25368550       0.22677873 
           0.41459597       0.41372740       0.17476738 
           0.61536231       0.35605207       0.62402928 
           0.60005998       0.21636280       0.51364682 
           0.45366242       0.29669734       0.57718473 
           0.80285260       0.48213358       0.27440935 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
          23 
          24 
          25 
          26 
          27 
  
 
 
  
          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 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
       39
       -1
       -1
        51.00000000
        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
   
   
         2
     F  
         -0.01200000     -0.00600000      0.00200000      0.00000000      0.00000000      0.00000000     -0.00600000      0.00000000      0.00000000      0.00000000     -0.00100000      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      0.10600000
         -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
           0.00000006
           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
         0.77000000      1.11000000      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  
        12.01100000     28.08500000      1.00000000
         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
        22.22222222
         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  
  
 
 
        27 
         3 
  
   ion
   element
   atomtype
   
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    Si   2
    Si   2
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       6C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
      19H       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 
   
  
  
          0.46315023       0.59719113       0.45290996 
          0.25647198       0.77186205       0.59747132 
          0.17824574       0.63285418       0.33608015 
          0.21053241       0.47027306       0.59516049 
          0.43243863       0.34926772       0.26224447 
          0.55584121       0.31375132       0.54142678 
          0.27871028       0.61524378       0.49480560 
          0.53640056       0.43236188       0.39587637 
          0.48564740       0.67436475       0.37673053 
          0.52187535       0.62688699       0.54188019 
          0.72959274       0.46566359       0.30747460 
          0.30929374       0.76620372       0.69399183 
          0.14990534       0.78779592       0.61927726 
          0.29309959       0.86140701       0.54481151 
          0.07138620       0.64587576       0.35937583 
          0.18701484       0.54510868       0.27035891 
          0.21004218       0.72108837       0.27862145 
          0.10549711       0.48995749       0.62204556 
          0.26563180       0.45525092       0.68925894 
          0.21216875       0.37524179       0.53960199 
          0.33610720       0.32853345       0.31059944 
          0.47484496       0.25368550       0.22677873 
          0.41459597       0.41372740       0.17476738 
          0.61536231       0.35605207       0.62402928 
          0.60005998       0.21636280       0.51364682 
          0.45366242       0.29669734       0.57718473 
          0.80285260       0.48213358       0.27440935 
  
 
 
  
       7.23    7.29
       8.02    8.08
   
          9.50327992 
       1036.08698674 
      -1928.72133730 
        103.05050192 
        867.92314114 
       -836.32167822 
          0.01441106 
       -330.27257892 
       1325.98885632 
        247.25158266 
        247.23717160 
        247.24677897 
   
  
  
       8.85    8.89
       8.85    8.89
   
        -85.62780445 
        -85.61833309 
        -85.62464733 
   
  
  
       9.54    9.60
       9.54    9.60
   
       -149.08389774 
       -149.03164677 
       -149.06648075