MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2026 01 31 
  19:57:42 
 
 
  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      0.75000000
        0.10600000      0.02000000      0.02000000      0.00800000      0.05300000      0.06000000      0.01100000      0.00300000      0.00400000      0.00000000      0.00000000      0.00000000      0.00100000      0.00000000      0.00000000      0.00000000      0.00100000      0.00000000      0.00100000      0.00000000
      0.00000000     -0.00600000      1.08700000
  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 
    
   
   
           0.43162997       0.52447444       0.58732279 
           0.23422988       0.54169256       0.44126374 
           0.53163291       0.66462457       0.53302516 
           0.33388682       0.36632598       0.66760448 
           0.27071069       0.46929431       0.44706793 
           0.62200828       0.71896320       0.69342432 
           0.69598095       0.61098355       0.44313086 
           0.41239926       0.41684999       0.76463446 
           0.53336537       0.80359340       0.44809113 
           0.25323392       0.27297119       0.68176352 
           0.39104267       0.23263391       0.73544810 
           0.34090578       0.29796523       0.57720028 
           0.18033222       0.43803344       0.40359779 
           0.27641423       0.40951992       0.33769427 
           0.24194994       0.53631491       0.38328390 
           0.54919928       0.75105178       0.75488446 
           0.68559589       0.80842709       0.70722562 
           0.65648092       0.63984784       0.76629656 
           0.67574855       0.57346632       0.33961742 
           0.74375505       0.51337552       0.48125018 
           0.77575527       0.68695496       0.41574991 
           0.15315249       0.59796268       0.63349038 
           0.24859745       0.76528508       0.61054103 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
          23 
  
 
 
  
          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
       39
       -1
       -1
        50.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         2
     F  
          0.10600000      0.02000000      0.02000000      0.00800000      0.05300000      0.06000000      0.01100000      0.00300000      0.00400000      0.00000000      0.00000000      0.00000000      0.00100000      0.00000000      0.00000000      0.00000000      0.00100000      0.00000000      0.00100000      0.00000000
      0.00000000     -0.00600000      1.08700000
         -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
   
  
  
       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      0.75000000
      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     14.00100000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      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
        28.69565217
         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  
  
 
 
        23 
         5 
  
   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
    N    5
   
  
  
   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                   
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
   
  
 
 
  
   
          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 
   
  
  
          0.43162997       0.52447444       0.58732279 
          0.23422988       0.54169256       0.44126374 
          0.53163291       0.66462457       0.53302516 
          0.33388682       0.36632598       0.66760448 
          0.27071069       0.46929431       0.44706793 
          0.62200828       0.71896320       0.69342432 
          0.69598095       0.61098355       0.44313086 
          0.41239926       0.41684999       0.76463446 
          0.53336537       0.80359340       0.44809113 
          0.25323392       0.27297119       0.68176352 
          0.39104267       0.23263391       0.73544810 
          0.34090578       0.29796523       0.57720028 
          0.18033222       0.43803344       0.40359779 
          0.27641423       0.40951992       0.33769427 
          0.24194994       0.53631491       0.38328390 
          0.54919928       0.75105178       0.75488446 
          0.68559589       0.80842709       0.70722562 
          0.65648092       0.63984784       0.76629656 
          0.67574855       0.57346632       0.33961742 
          0.74375505       0.51337552       0.48125018 
          0.77575527       0.68695496       0.41574991 
          0.15315249       0.59796268       0.63349038 
          0.24859745       0.76528508       0.61054103 
  
 
 
  
       8.47    8.55
       9.22    9.30
   
          8.19223027 
       1136.42526360 
      -2249.21871941 
        112.24694011 
       1193.66451248 
      -1163.87096665 
          0.00116314 
       -308.96406119 
       1678.55807637 
        407.03443871 
        407.03327557 
        407.03405100 
   
  
  
      11.89   11.95
      11.90   11.95
   
         71.36650359 
         71.38210854 
         71.37170524 
   
  
  
      11.55   11.60
      11.56   11.60
   
        -23.34874061 
        -23.32816584 
        -23.34188236 
   
  
  
      10.30   10.36
      10.30   10.36
   
        -29.14714466 
        -29.14631327 
        -29.14686753 
   
  
  
      11.02   11.07
      11.11   11.16
   
        -29.29041067 
        -29.29016150 
        -29.29032762 
   
  
  
       9.86    9.91
      10.54   10.59
   
        -26.21060896 
        -26.24484205 
        -26.22201999 
   
  
  
       8.44    8.50
       8.98    9.04
   
         -1.03233581 
         -1.06714439 
         -1.04393867 
   
  
  
      10.22   10.30
      10.76   10.85
   
          2.18789137 
          2.16610787 
          2.18063020 
   
  
  
       9.07    9.13
       9.61    9.67
   
          1.59137167 
          1.57096991 
          1.58457109 
   
  
  
      10.29   10.35
      10.81   10.87
   
          1.72052494 
          1.69372475 
          1.71159154 
   
  
  
       9.80    9.85
      10.32   10.37
   
          1.75106458 
          1.73328573 
          1.74513830 
   
  
  
       9.87    9.93
      10.40   10.46
   
        -41.84096782 
        -41.82828808 
        -41.83674124 
   
  
  
      10.13   10.18
      10.68   10.73
   
       -136.67988298 
       -136.68620384 
       -136.68198993 
   
  
  
       8.56    8.62
       9.10    9.17
   
       -200.01089391 
       -199.98595973 
       -200.00258251