MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 02 
  08:32:07 
 
 
  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
        0.00000000      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      0.00000000
      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
 
 
  
   
    
            7.66310000       0.00000000       0.00000000 
            0.00000000      19.66310000       0.00000000 
            0.00000000       0.00000000      10.83726000 
    
       1632.96160543 
    
            0.13049549       0.00000000       0.00000000 
            0.00000000       0.05085668       0.00000000 
            0.00000000       0.00000000       0.09227425 
    
   
   
           0.84182513       0.97411168       0.15957097 
           0.01342776       0.42175078       0.51990432 
           0.34909135       0.98562081       0.77405893 
           0.14395438       0.35722614       0.15456571 
           0.24130232       0.23122611       0.89506341 
           0.30283243       0.34112836       0.52058096 
           0.94728359       0.21080509       0.72292036 
           0.14400908       0.32827089       0.20422441 
           0.37095572       0.64157933       0.70394307 
           0.69559083       0.20040558       0.49921246 
           0.37462622       0.34399060       0.27528365 
           0.82238646       0.08461272       0.97148238 
           0.15165213       0.79315508       0.05286804 
           0.59430165       0.16222260       0.15155294 
           0.68213544       0.82353366       0.34715608 
           0.40485850       0.86412494       0.55437004 
           0.63076837       0.68667062       0.53373062 
           0.17663539       0.17502590       0.39834128 
           0.48492464       0.61944179       0.96050385 
           0.28565242       0.99972596       0.82276963 
           0.39048098       0.72445772       0.52628054 
           0.35755930       0.98143348       0.79001171 
           0.77170084       0.27676624       0.56054385 
           0.87980564       0.93058755       0.28758026 
           0.13316406       0.60216797       0.78807614 
           0.76624355       0.19926497       0.93544785 
           0.41833989       0.52898278       0.85949103 
           0.66923454       0.39615818       0.07584285 
           0.34647889       0.19491302       0.33202759 
           0.06907007       0.55087396       0.56801403 
           0.05358953       0.60671815       0.28354822 
           0.73605712       0.17698511       0.55797340 
           0.59810993       0.66491769       0.55614969 
           0.18342211       0.59290547       0.74817601 
           0.31650669       0.88005406       0.54519759 
   
  
  
           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 
          28 
          29 
          30 
          31 
          32 
          33 
          34 
          35 
  
 
 
  
          2        1        2 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       1.00000000       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       0.00000000       0.50000000 
          0.50000000       0.00000000       0.50000000 
  
  
          0.25000000 
          0.25000000 
          0.25000000 
          0.25000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       605.39200000
         0.00001000
       38
       10
       88
       -1
       -1
       136.00000000
        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  
          0.00000000      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      0.00000000
      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
           0.00000003
           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
   
  
  
       40
       96
       54
       80
      192
      108
    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
      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
         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
        27.99362752
         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  
  
 
 
        35 
         3 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    O    2
    H    3
    H    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      32Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       1O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       2H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
           7.66310000       0.00000000       0.00000000 
           0.00000000      19.66310000       0.00000000 
           0.00000000       0.00000000      10.83726000 
   
      1632.96160543 
   
           0.13049549       0.00000000       0.00000000 
           0.00000000       0.05085668       0.00000000 
           0.00000000       0.00000000       0.09227425 
   
  
  
          0.84182513       0.97411168       0.15957097 
          0.01342776       0.42175078       0.51990432 
          0.34909135       0.98562081       0.77405893 
          0.14395438       0.35722614       0.15456571 
          0.24130232       0.23122611       0.89506341 
          0.30283243       0.34112836       0.52058096 
          0.94728359       0.21080509       0.72292036 
          0.14400908       0.32827089       0.20422441 
          0.37095572       0.64157933       0.70394307 
          0.69559083       0.20040558       0.49921246 
          0.37462622       0.34399060       0.27528365 
          0.82238646       0.08461272       0.97148238 
          0.15165213       0.79315508       0.05286804 
          0.59430165       0.16222260       0.15155294 
          0.68213544       0.82353366       0.34715608 
          0.40485850       0.86412494       0.55437004 
          0.63076837       0.68667062       0.53373062 
          0.17663539       0.17502590       0.39834128 
          0.48492464       0.61944179       0.96050385 
          0.28565242       0.99972596       0.82276963 
          0.39048098       0.72445772       0.52628054 
          0.35755930       0.98143348       0.79001171 
          0.77170084       0.27676624       0.56054385 
          0.87980564       0.93058755       0.28758026 
          0.13316406       0.60216797       0.78807614 
          0.76624355       0.19926497       0.93544785 
          0.41833989       0.52898278       0.85949103 
          0.66923454       0.39615818       0.07584285 
          0.34647889       0.19491302       0.33202759 
          0.06907007       0.55087396       0.56801403 
          0.05358953       0.60671815       0.28354822 
          0.73605712       0.17698511       0.55797340 
          0.59810993       0.66491769       0.55614969 
          0.18342211       0.59290547       0.74817601 
          0.31650669       0.88005406       0.54519759 
  
 
 
  
       5.90    5.96
       6.44    6.50
   
         24.76344702 
        511.37495245 
      -1955.38954846 
       -299.15520249 
       3170.77583059 
      -2609.60722799 
         -0.01319442 
       -216.86228312 
       3755.32434067 
       2381.21111426 
       2381.22430868 
       2381.21551240 
   
  
  
       7.70    7.75
       7.70    7.76
   
       1589.47868728 
       1589.49551132 
       1589.48429529 
   
  
  
       8.00    8.05
       8.00    8.05
   
       1300.43714014 
       1300.42779439 
       1300.43402489 
   
  
  
       6.89    6.95
       6.89    6.95
   
       1230.15711059 
       1230.18292044 
       1230.16571387 
   
  
  
       6.90    6.96
       7.02    7.08
   
       1213.57227373 
       1213.57604143 
       1213.57352963 
   
  
  
       7.04    7.10
       7.60    7.66
   
       1423.84862484 
       1423.86049958 
       1423.85258309 
   
  
  
       6.57    6.62
       7.14    7.19
   
       1379.66192919 
       1379.66944870 
       1379.66443569 
   
  
  
       7.59    7.64
       8.15    8.20
   
       1416.04315428 
       1416.04236175 
       1416.04289010 
   
  
  
       6.33    6.39
       6.89    6.96
   
       1433.84336923 
       1433.86200312 
       1433.84958053 
   
  
  
       7.24    7.30
       7.79    7.85
   
       1409.92259396 
       1409.92878424 
       1409.92465739 
   
  
  
       7.00    7.05
       7.57    7.63
   
       1428.49930222 
       1428.48992800 
       1428.49617748 
   
  
  
       6.76    6.81
       7.34    7.39
   
       1418.43467986 
       1418.43604973 
       1418.43513648 
   
  
  
       7.61    7.67
       8.18    8.24
   
       1401.49038050 
       1401.46299248 
       1401.48125116 
   
  
  
       7.96    8.03
       8.55    8.62
   
       1433.59865660 
       1433.63448769 
       1433.61060029 
   
  
  
       7.44    7.50
       8.01    8.08
   
       1427.52626789 
       1427.53899235 
       1427.53050938 
   
  
  
       7.30    7.36
       7.89    7.95
   
       1425.33524532 
       1425.36393694 
       1425.34480919 
   
  
  
       7.67    7.72
       8.24    8.30
   
       1427.87686236 
       1427.89099984 
       1427.88157485 
   
  
  
       7.47    7.53
       8.06    8.12
   
       1428.64010252 
       1428.64667471 
       1428.64229325 
   
  
  
       7.02    7.08
       7.60    7.67
   
       1430.27644128 
       1430.26663796 
       1430.27317351 
   
  
  
       7.45    7.54
       8.02    8.12
   
       1428.73193113 
       1428.73168171 
       1428.73184799 
   
  
  
       6.97    7.02
       7.54    7.60
   
       1437.38027474 
       1437.38339197 
       1437.38131382 
   
  
  
       7.08    7.13
       7.65    7.71
   
       1437.31550505 
       1437.31270661 
       1437.31457224 
   
  
  
       7.21    7.29
       7.79    7.87
   
       1437.74745030 
       1437.78029732 
       1437.75839931 
   
  
  
       6.16    6.22
       6.74    6.80
   
       1437.38743979 
       1437.45017059 
       1437.40835006 
   
  
  
       6.48    6.54
       7.06    7.13
   
       1435.96516830 
       1435.97688974 
       1435.96907544 
   
  
  
       5.89    5.95
       6.47    6.54
   
       1438.04210141 
       1438.03328682 
       1438.03916321 
   
  
  
       5.63    5.69
       6.21    6.28
   
       1437.33416687 
       1437.33648943 
       1437.33494106 
   
  
  
       6.03    6.09
       6.61    6.67
   
       1443.19886204 
       1443.23858513 
       1443.21210307 
   
  
  
       6.15    6.20
       6.77    6.83
   
       1454.77883934 
       1454.77050718 
       1454.77606195 
   
  
  
       6.55    6.62
       7.16    7.23
   
       1456.24544315 
       1456.29107835 
       1456.26065489 
   
  
  
       6.84    6.90
       7.43    7.50
   
       1457.85705086 
       1457.89030657 
       1457.86813610 
   
  
  
       6.01    6.07
       6.60    6.66
   
       1450.15427917 
       1450.17983128 
       1450.16279654 
   
  
  
       6.05    6.12
       6.65    6.73
   
       1452.11440545 
       1452.12424139 
       1452.11768410 
   
  
  
       6.78    6.83
       7.38    7.44
   
       1461.35110588 
       1461.36313560 
       1461.35511579 
   
  
  
       6.51    6.58
       7.11    7.18
   
       1470.77187571 
       1470.79562790 
       1470.77979311 
   
  
  
       6.48    6.53
       7.09    7.14
   
       1485.16622837 
       1485.19132261 
       1485.17459312 
   
  
  
       7.61    7.68
       8.23    8.30
   
       1491.12058826 
       1491.14227101 
       1491.12781584 
   
  
  
       7.38    7.43
       7.99    8.05
   
       1492.25107113 
       1492.26636855 
       1492.25617027 
   
  
  
       6.37    6.42
       6.98    7.03
   
       1497.66966741 
       1497.65921048 
       1497.66618176 
   
  
  
       6.91    6.97
       7.53    7.59
   
       1500.38164568 
       1500.37183883 
       1500.37837673