MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 12 06 
  13:13:12 
 
 
  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
       -0.00200000     -0.00100000      0.00100000      0.00000000      0.00000000      0.00100000     -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      0.00000000      0.00000000      0.00000000      0.00000000      0.10700000
  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 
    
   
   
           0.45106753       0.33927694       0.54721561 
           0.18895690       0.44082977       0.42321504 
           0.39401827       0.64218166       0.52964508 
           0.45063192       0.48690008       0.27073807 
           0.72734506       0.48297042       0.58929125 
           0.70698366       0.23737754       0.40274982 
           0.37371625       0.47690259       0.44278730 
           0.63867572       0.31967941       0.55788736 
           0.41239004       0.35140307       0.65002780 
           0.41049751       0.24271252       0.51179862 
           0.66878965       0.22915777       0.67404633 
           0.17281109       0.34341981       0.37438348 
           0.13992676       0.51783171       0.36167953 
           0.13811267       0.43836942       0.52080603 
           0.36358990       0.72696806       0.47438844 
           0.55929265       0.72782188       0.54245174 
           0.36307332       0.64384035       0.63325049 
           0.39788479       0.56153303       0.20926474 
           0.44431953       0.39029648       0.21831118 
           0.55669235       0.51605002       0.27448958 
           0.71249186       0.55400294       0.50658642 
           0.83563722       0.46641249       0.59993476 
           0.69167708       0.53112802       0.68155504 
           0.81599000       0.22427739       0.41093502 
           0.68702983       0.29698844       0.31246002 
           0.66249097       0.13781005       0.38781180 
           0.70853732       0.90411599       0.55039648 
   
  
  
           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
       40
       -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  
         -0.00200000     -0.00100000      0.00100000      0.00000000      0.00000000      0.00100000     -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      0.00000000      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
           0.00000006
           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
  
  
        4
        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 
   
  
  
          0.45106753       0.33927694       0.54721561 
          0.18895690       0.44082977       0.42321504 
          0.39401827       0.64218166       0.52964508 
          0.45063192       0.48690008       0.27073807 
          0.72734506       0.48297042       0.58929125 
          0.70698366       0.23737754       0.40274982 
          0.37371625       0.47690259       0.44278730 
          0.63867572       0.31967941       0.55788736 
          0.41239004       0.35140307       0.65002780 
          0.41049751       0.24271252       0.51179862 
          0.66878965       0.22915777       0.67404633 
          0.17281109       0.34341981       0.37438348 
          0.13992676       0.51783171       0.36167953 
          0.13811267       0.43836942       0.52080603 
          0.36358990       0.72696806       0.47438844 
          0.55929265       0.72782188       0.54245174 
          0.36307332       0.64384035       0.63325049 
          0.39788479       0.56153303       0.20926474 
          0.44431953       0.39029648       0.21831118 
          0.55669235       0.51605002       0.27448958 
          0.71249186       0.55400294       0.50658642 
          0.83563722       0.46641249       0.59993476 
          0.69167708       0.53112802       0.68155504 
          0.81599000       0.22427739       0.41093502 
          0.68702983       0.29698844       0.31246002 
          0.66249097       0.13781005       0.38781180 
          0.70853732       0.90411599       0.55039648 
  
 
 
  
       8.31    8.38
       8.53    8.60
   
          9.50327992 
       1055.47017491 
      -1955.34065480 
        102.36714747 
        867.92310589 
       -836.32164448 
         -0.00745600 
       -317.09331613 
       1325.98885632 
        252.48949310 
        252.49694909 
        252.49197843 
   
  
  
       9.84    9.87
       9.84    9.87
   
        -80.29378872 
        -80.28574743 
        -80.29110829 
   
  
  
       9.38    9.41
       9.38    9.41
   
       -144.61492342 
       -144.62027024 
       -144.61670569 
   
  
  
       9.65    9.70
       9.65    9.70
   
       -148.12961799 
       -148.13511215 
       -148.13144938 
   
  
  
       9.84    9.86
       9.90    9.91
   
       -148.24608485 
       -148.25159891 
       -148.24792287 
   
  
  
       8.36    8.38
       8.62    8.65
   
       -131.88606088 
       -131.89186678 
       -131.88799618 
   
  
  
       9.14    9.17
       9.42    9.44
   
       -130.19352247 
       -130.19953996 
       -130.19552830