MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 12 30 
  20:36:01 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.73000000      0.32000000      0.77000000
        1.00000000
        0.00100000     -0.00800000     -0.01400000     -0.00900000      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      0.00000000
      0.10600000     -0.00100000      0.00200000      0.00200000      0.00000000      0.00000000      0.00000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           14.00000000       0.00000000       0.00000000 
            0.00000000      12.00000000       0.00000000 
            0.00000000       0.00000000      12.00000000 
    
       2016.00000000 
    
            0.07142857       0.00000000       0.00000000 
            0.00000000       0.08333333       0.00000000 
            0.00000000       0.00000000       0.08333333 
    
   
   
           0.54946799       0.39582375       0.50434438 
           0.55737400       0.46588712       0.38616537 
           0.56041368       0.47575919       0.61466605 
           0.63981700       0.31015945       0.51521580 
           0.45450404       0.33894670       0.50583278 
           0.47447724       0.41038590       0.25389409 
           0.41282020       0.49482176       0.35120337 
           0.44786854       0.60859154       0.17969544 
           0.57453347       0.59408797       0.21082909 
           0.50301260       0.70545862       0.33840876 
           0.49596319       0.62805922       0.57967371 
           0.42020433       0.52738269       0.64440790 
           0.46916335       0.67562631       0.77975623 
           0.59187704       0.64297843       0.75611380 
           0.51562038       0.54336289       0.82109309 
           0.65030050       0.16126843       0.42912914 
           0.66132187       0.28336788       0.34490284 
           0.82015085       0.19057322       0.37309826 
           0.80799250       0.20659241       0.52035711 
           0.81900861       0.32644281       0.43359928 
           0.48907897       0.81170274       0.44841351 
           0.48196219       0.48473561       0.30776457 
           0.50350413       0.58551965       0.23855755 
           0.49360561       0.56160422       0.64341317 
           0.51911568       0.60859311       0.75691304 
           0.68060289       0.24621172       0.42607086 
           0.78835316       0.24229501       0.43915804 
   
  
  
           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 
  
 
 
  
          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
       48
       -1
       -1
        63.00000000
        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  
          0.00100000     -0.00800000     -0.01400000     -0.00900000      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      0.00000000
      0.10600000     -0.00100000      0.00200000      0.00200000      0.00000000      0.00000000      0.00000000
          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
           0.00000005
           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
   
  
  
       70
       60
       60
      140
      120
      120
    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      0.32000000      0.77000000
      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      1.00000000     12.01100000
         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
        44.80000000
         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 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    O    2
    O    2
    O    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
    C    4
    C    4
    C    4
    C    4
    C    4
    C    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       3O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
      17H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       6C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
   
  
 
 
  
   
          14.00000000       0.00000000       0.00000000 
           0.00000000      12.00000000       0.00000000 
           0.00000000       0.00000000      12.00000000 
   
      2016.00000000 
   
           0.07142857       0.00000000       0.00000000 
           0.00000000       0.08333333       0.00000000 
           0.00000000       0.00000000       0.08333333 
   
  
  
          0.54946799       0.39582375       0.50434438 
          0.55737400       0.46588712       0.38616537 
          0.56041368       0.47575919       0.61466605 
          0.63981700       0.31015945       0.51521580 
          0.45450404       0.33894670       0.50583278 
          0.47447724       0.41038590       0.25389409 
          0.41282020       0.49482176       0.35120337 
          0.44786854       0.60859154       0.17969544 
          0.57453347       0.59408797       0.21082909 
          0.50301260       0.70545862       0.33840876 
          0.49596319       0.62805922       0.57967371 
          0.42020433       0.52738269       0.64440790 
          0.46916335       0.67562631       0.77975623 
          0.59187704       0.64297843       0.75611380 
          0.51562038       0.54336289       0.82109309 
          0.65030050       0.16126843       0.42912914 
          0.66132187       0.28336788       0.34490284 
          0.82015085       0.19057322       0.37309826 
          0.80799250       0.20659241       0.52035711 
          0.81900861       0.32644281       0.43359928 
          0.48907897       0.81170274       0.44841351 
          0.48196219       0.48473561       0.30776457 
          0.50350413       0.58551965       0.23855755 
          0.49360561       0.56160422       0.64341317 
          0.51911568       0.60859311       0.75691304 
          0.68060289       0.24621172       0.42607086 
          0.78835316       0.24229501       0.43915804 
  
 
 
  
       6.90    6.99
       7.41    7.50
   
          7.57899788 
       2862.41371677 
      -4701.31235861 
        191.53041957 
       1815.17968991 
      -1806.54976536 
         -0.00772937 
       -439.22443477 
       2494.75543287 
        424.36396888 
        424.37169826 
        424.36654534 
   
  
  
       8.40    8.40
       8.40    8.40
   
         -3.95630795 
         -3.96768556 
         -3.96010049 
   
  
  
       7.05    7.06
       7.06    7.06
   
       -143.70765123 
       -143.71948535 
       -143.71159594 
   
  
  
       7.19    7.19
       7.19    7.19
   
       -153.74118476 
       -153.75278153 
       -153.74505035 
   
  
  
       7.18    7.18
       7.25    7.26
   
       -153.99977097 
       -154.01136680 
       -154.00363624 
   
  
  
       6.13    6.14
       6.67    6.68
   
       -141.30831421 
       -141.31994564 
       -141.31219135 
   
  
  
       6.09    6.09
       6.68    6.69
   
       -138.76629247 
       -138.78099309 
       -138.77119268 
   
  
  
       5.91    5.92
       6.47    6.48
   
       -139.67695458 
       -139.69480287 
       -139.68290401 
   
  
  
       5.84    5.85
       6.36    6.37
   
       -139.78212277 
       -139.80297712 
       -139.78907422