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 
    
   
   
           0.54948535       0.39526733       0.50378263 
           0.55729128       0.46546508       0.38564172 
           0.56031729       0.47503601       0.61420297 
           0.63998593       0.30979489       0.51445301 
           0.45459926       0.33818418       0.50510451 
           0.47326789       0.40990407       0.25431829 
           0.41275020       0.49566765       0.35126964 
           0.44807716       0.60987672       0.17975608 
           0.57510631       0.59683393       0.21386318 
           0.50226558       0.71595552       0.34879962 
           0.49542448       0.62716313       0.57954729 
           0.42010237       0.52622181       0.64461524 
           0.46919301       0.67456355       0.77977979 
           0.59188206       0.64234356       0.75554041 
           0.51609964       0.54244848       0.82084567 
           0.65035916       0.16094203       0.42828322 
           0.66145292       0.28307853       0.34410522 
           0.82024689       0.19013534       0.37228332 
           0.80806932       0.20610343       0.51954029 
           0.81916806       0.32598831       0.43283854 
           0.48989502       0.81009400       0.44529172 
           0.48172513       0.48465222       0.30759654 
           0.50354897       0.58439877       0.23767037 
           0.49341154       0.56069182       0.64327047 
           0.51921539       0.60770376       0.75666793 
           0.68071109       0.24586563       0.42525677 
           0.78846273       0.24185860       0.43835279 
   
  
  
           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 
   
  
  
          0.54948535       0.39526733       0.50378263 
          0.55729128       0.46546508       0.38564172 
          0.56031729       0.47503601       0.61420297 
          0.63998593       0.30979489       0.51445301 
          0.45459926       0.33818418       0.50510451 
          0.47326789       0.40990407       0.25431829 
          0.41275020       0.49566765       0.35126964 
          0.44807716       0.60987672       0.17975608 
          0.57510631       0.59683393       0.21386318 
          0.50226558       0.71595552       0.34879962 
          0.49542448       0.62716313       0.57954729 
          0.42010237       0.52622181       0.64461524 
          0.46919301       0.67456355       0.77977979 
          0.59188206       0.64234356       0.75554041 
          0.51609964       0.54244848       0.82084567 
          0.65035916       0.16094203       0.42828322 
          0.66145292       0.28307853       0.34410522 
          0.82024689       0.19013534       0.37228332 
          0.80806932       0.20610343       0.51954029 
          0.81916806       0.32598831       0.43283854 
          0.48989502       0.81009400       0.44529172 
          0.48172513       0.48465222       0.30759654 
          0.50354897       0.58439877       0.23767037 
          0.49341154       0.56069182       0.64327047 
          0.51921539       0.60770376       0.75666793 
          0.68071109       0.24586563       0.42525677 
          0.78846273       0.24185860       0.43835279 
  
 
 
  
       6.90    6.95
       7.44    7.49
   
          7.57899788 
       2858.32164286 
      -4697.30794983 
        191.49856266 
       1815.17968991 
      -1806.54976536 
         -0.01073823 
       -439.33180325 
       2494.75543287 
        424.13406951 
        424.14480774 
        424.13764892 
   
  
  
       8.40    8.40
       8.40    8.40
   
         -3.68379558 
         -3.69826565 
         -3.68861893 
   
  
  
       6.97    6.99
       6.97    7.00
   
       -143.88464813 
       -143.89676257 
       -143.88868628 
   
  
  
       7.19    7.19
       7.19    7.19
   
       -153.61500310 
       -153.62660493 
       -153.61887038 
   
  
  
       7.20    7.21
       7.27    7.28
   
       -153.86302691 
       -153.87462276 
       -153.86689219 
   
  
  
       6.67    6.67
       7.20    7.21
   
       -141.93372026 
       -141.95165072 
       -141.93969708 
   
  
  
       6.56    6.56
       7.10    7.11
   
       -140.22123438 
       -140.23792660 
       -140.22679845 
   
  
  
       6.36    6.38
       6.87    6.90
   
       -139.93576900 
       -139.95211175 
       -139.94121658 
   
  
  
       6.24    6.25
       6.75    6.75
   
       -139.89724385 
       -139.91192399 
       -139.90213723