MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 12 30 
  20:35:59 
 
 
  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 
    
   
   
           0.54941590       0.39749300       0.50602963 
           0.55762218       0.46715324       0.38773632 
           0.56070287       0.47792873       0.61605529 
           0.63931021       0.31125314       0.51750415 
           0.45421837       0.34123426       0.50801756 
           0.47810528       0.41183141       0.25262151 
           0.41303021       0.49228409       0.35100454 
           0.44724269       0.60473598       0.17951354 
           0.57281494       0.58585009       0.20172683 
           0.50525366       0.67396791       0.30723616 
           0.49757934       0.63074748       0.58005297 
           0.42051023       0.53086533       0.64378590 
           0.46907437       0.67881458       0.77968554 
           0.59186200       0.64488304       0.75783399 
           0.51418261       0.54610612       0.82183533 
           0.65012450       0.16224760       0.43166692 
           0.66092871       0.28423594       0.34729571 
           0.81986276       0.19188686       0.37554310 
           0.80776206       0.20805934       0.52280754 
           0.81853026       0.32780631       0.43588150 
           0.48663080       0.81652896       0.45777889 
           0.48267338       0.48498579       0.30826864 
           0.50336960       0.58888227       0.24121909 
           0.49418782       0.56434142       0.64384126 
           0.51881655       0.61126119       0.75764838 
           0.68027829       0.24725001       0.42851315 
           0.78802444       0.24360424       0.44157381 
   
  
  
           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 
   
  
  
          0.54941590       0.39749300       0.50602963 
          0.55762218       0.46715324       0.38773632 
          0.56070287       0.47792873       0.61605529 
          0.63931021       0.31125314       0.51750415 
          0.45421837       0.34123426       0.50801756 
          0.47810528       0.41183141       0.25262151 
          0.41303021       0.49228409       0.35100454 
          0.44724269       0.60473598       0.17951354 
          0.57281494       0.58585009       0.20172683 
          0.50525366       0.67396791       0.30723616 
          0.49757934       0.63074748       0.58005297 
          0.42051023       0.53086533       0.64378590 
          0.46907437       0.67881458       0.77968554 
          0.59186200       0.64488304       0.75783399 
          0.51418261       0.54610612       0.82183533 
          0.65012450       0.16224760       0.43166692 
          0.66092871       0.28423594       0.34729571 
          0.81986276       0.19188686       0.37554310 
          0.80776206       0.20805934       0.52280754 
          0.81853026       0.32780631       0.43588150 
          0.48663080       0.81652896       0.45777889 
          0.48267338       0.48498579       0.30826864 
          0.50336960       0.58888227       0.24121909 
          0.49418782       0.56434142       0.64384126 
          0.51881655       0.61126119       0.75764838 
          0.68027829       0.24725001       0.42851315 
          0.78802444       0.24360424       0.44157381 
  
 
 
  
       6.54    6.64
       7.14    7.25
   
          7.57899788 
       2879.73653467 
      -4715.75642772 
        191.86229451 
       1815.17968991 
      -1806.54976536 
         -0.01751648 
       -450.59262338 
       2494.75543287 
        416.19661690 
        416.21413338 
        416.20245573 
   
  
  
       8.54    8.54
       8.54    8.54
   
         -9.85340965 
         -9.86062665 
         -9.85581532 
   
  
  
       7.04    7.04
       7.04    7.05
   
       -146.84383567 
       -146.85726230 
       -146.84831122 
   
  
  
       7.18    7.19
       7.18    7.19
   
       -155.95017684 
       -155.96809330 
       -155.95614899 
   
  
  
       7.33    7.34
       7.40    7.41
   
       -156.17286651 
       -156.19061177 
       -156.17878160 
   
  
  
       5.75    5.76
       6.29    6.30
   
       -140.76126880 
       -140.77384385 
       -140.76546048 
   
  
  
       6.12    6.12
       6.63    6.63
   
       -141.90481600 
       -141.91858607 
       -141.90940603 
   
  
  
       5.99    5.99
       6.50    6.51
   
       -140.62796608 
       -140.64392847 
       -140.63328688 
   
  
  
       5.81    5.82
       6.32    6.33
   
       -141.91367713 
       -141.92936864 
       -141.91890763