MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2026 04 04 
  20:29:29 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.73000000      1.11000000      0.77000000      0.32000000
        1.00000000
        0.00000000      0.00000000      0.00100000      0.00000000      0.00100000      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      0.10700000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           11.00000000       0.00000000       0.00000000 
            0.00000000      10.00000000       0.00000000 
            0.00000000       0.00000000      10.00000000 
    
       1100.00000000 
    
            0.09090909       0.00000000       0.00000000 
            0.00000000       0.10000000       0.00000000 
            0.00000000       0.00000000       0.10000000 
    
   
   
           0.45450227       0.52147863       0.45789628 
           0.32654590       0.44052460       0.50321215 
           0.58738119       0.59218356       0.48523174 
           0.28975542       0.30687254       0.37998152 
           0.21042402       0.56871744       0.47231621 
           0.68446733       0.46331136       0.55552431 
           0.66151617       0.66454430       0.33824040 
           0.33249795       0.39261672       0.64556515 
           0.60258282       0.70469064       0.58250980 
           0.20032384       0.25925369       0.38783227 
           0.35952129       0.22627994       0.37599561 
           0.29230100       0.36086652       0.28570217 
           0.11662435       0.53700112       0.49301702 
           0.22105416       0.58521153       0.36567860 
           0.22824287       0.66646061       0.52318414 
           0.63940189       0.43224692       0.65217757 
           0.77112397       0.50879411       0.57618823 
           0.69018592       0.37861991       0.48737105 
           0.61842238       0.76147472       0.31434052 
           0.66804058       0.60181255       0.24809668 
           0.75281166       0.68465838       0.37731952 
           0.38189457       0.66669944       0.21012640 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
  
 
 
  
          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 
          0.50000000       0.00000000       0.50000000 
          0.00000000       0.50000000       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
       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
   
   
         2
     F  
          0.00000000      0.00000000      0.00100000      0.00000000      0.00100000      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      0.10700000
          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
   
  
  
       54
       50
       50
      108
      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
         0.73000000      1.11000000      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  
        16.00000000     28.08500000     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
        30.00000000
         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
   
    O    1
    Si   2
    Si   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
   
       1O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      15H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          11.00000000       0.00000000       0.00000000 
           0.00000000      10.00000000       0.00000000 
           0.00000000       0.00000000      10.00000000 
   
      1100.00000000 
   
           0.09090909       0.00000000       0.00000000 
           0.00000000       0.10000000       0.00000000 
           0.00000000       0.00000000       0.10000000 
   
  
  
          0.45450227       0.52147863       0.45789628 
          0.32654590       0.44052460       0.50321215 
          0.58738119       0.59218356       0.48523174 
          0.28975542       0.30687254       0.37998152 
          0.21042402       0.56871744       0.47231621 
          0.68446733       0.46331136       0.55552431 
          0.66151617       0.66454430       0.33824040 
          0.33249795       0.39261672       0.64556515 
          0.60258282       0.70469064       0.58250980 
          0.20032384       0.25925369       0.38783227 
          0.35952129       0.22627994       0.37599561 
          0.29230100       0.36086652       0.28570217 
          0.11662435       0.53700112       0.49301702 
          0.22105416       0.58521153       0.36567860 
          0.22824287       0.66646061       0.52318414 
          0.63940189       0.43224692       0.65217757 
          0.77112397       0.50879411       0.57618823 
          0.69018592       0.37861991       0.48737105 
          0.61842238       0.76147472       0.31434052 
          0.66804058       0.60181255       0.24809668 
          0.75281166       0.68465838       0.37731952 
          0.38189457       0.66669944       0.21012640 
  
 
 
  
       7.05    7.10
       8.15    8.20
   
          6.49144922 
       1037.34467128 
      -2033.99389885 
         95.52692047 
        988.89238098 
       -957.91526753 
         -0.00876486 
       -292.32207701 
       1414.08307395 
        258.09848765 
        258.10725251 
        258.10140927 
   
  
  
       8.72    8.78
       8.73    8.78
   
        -50.62807427 
        -50.63290825 
        -50.62968560 
   
  
  
       7.86    7.91
       7.86    7.91
   
       -119.40171707 
       -119.41996355 
       -119.40779923 
   
  
  
       8.02    8.07
       8.02    8.07
   
       -122.96162687 
       -122.97981645 
       -122.96769006