MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 04 
  20:47:21 
 
 
  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
  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 
    
   
   
           0.90238796       0.55223904       0.04322073 
           0.86269974       0.25976276       0.39179635 
           0.07671346       0.45408167       0.11778494 
           0.10219633       0.29980899       0.24005147 
           0.77328692       0.38657883       0.89949523 
           0.92130144       0.49029872       0.47544401 
           0.02260272       0.34105470       0.04600633 
           0.05942131       0.40949948       0.31603824 
           0.20303714       0.58077369       0.59545960 
           0.70377735       0.28124689       0.78541022 
           0.01263932       0.48167756       0.34422410 
           0.97973748       0.23488622       0.71440077 
           0.83392065       0.37396463       0.56061274 
           0.76114681       0.50587979       0.74541693 
           0.11203656       0.41451562       0.65999835 
           0.18468836       0.62802403       0.79779217 
           0.40365061       0.45445735       0.12013527 
           0.31273251       0.23863633       0.35334252 
           0.71720640       0.48032583       0.11168382 
           0.56679611       0.26254227       0.26632450 
           0.26941093       0.33090384       0.96393480 
           0.49068951       0.35193180       0.13436242 
           0.52167926       0.34117259       0.07420518 
           0.89807460       0.39164875       0.23620679 
           0.73369141       0.04578316       0.82761089 
           0.22958537       0.25833247       0.80364006 
           0.52837673       0.84260802       0.02140691 
           0.48137649       0.21757440       0.68403865 
           0.37358935       0.32332437       0.52558059 
           0.38694588       0.42239133       0.90841440 
           0.58707989       0.37006887       0.69356435 
           0.41444941       0.49077291       0.64175724 
           0.06682344       0.55380538       0.01568821 
           0.50165002       0.67896026       0.18187335 
           0.71200648       0.50104089       0.14163443 
           0.48365696       0.56297188       0.11481436 
   
  
  
           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 
          36 
  
 
 
  
          3        2        2 
         0.00000000       0.00000000       0.00000000 
         0.33333333       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 
          0.33333333       0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.33333333       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.33333333       0.00000000       0.50000000 
          0.00000000       0.50000000       0.50000000 
          0.33333333       0.50000000       0.50000000 
  
  
          0.08333333 
          0.16666667 
          0.08333333 
          0.16666667 
          0.08333333 
          0.16666667 
          0.08333333 
          0.16666667 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       605.39200000
         0.00001000
       38
       10
      108
       -1
       -1
       142.00000000
        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  
          1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
         -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
           0.00000002
           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
  
  
        3
        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
        27.21602676
         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  
  
 
 
        36 
         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
    O    2
    H    3
    H    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      32Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       2O      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 
   
  
  
          0.90238796       0.55223904       0.04322073 
          0.86269974       0.25976276       0.39179635 
          0.07671346       0.45408167       0.11778494 
          0.10219633       0.29980899       0.24005147 
          0.77328692       0.38657883       0.89949523 
          0.92130144       0.49029872       0.47544401 
          0.02260272       0.34105470       0.04600633 
          0.05942131       0.40949948       0.31603824 
          0.20303714       0.58077369       0.59545960 
          0.70377735       0.28124689       0.78541022 
          0.01263932       0.48167756       0.34422410 
          0.97973748       0.23488622       0.71440077 
          0.83392065       0.37396463       0.56061274 
          0.76114681       0.50587979       0.74541693 
          0.11203656       0.41451562       0.65999835 
          0.18468836       0.62802403       0.79779217 
          0.40365061       0.45445735       0.12013527 
          0.31273251       0.23863633       0.35334252 
          0.71720640       0.48032583       0.11168382 
          0.56679611       0.26254227       0.26632450 
          0.26941093       0.33090384       0.96393480 
          0.49068951       0.35193180       0.13436242 
          0.52167926       0.34117259       0.07420518 
          0.89807460       0.39164875       0.23620679 
          0.73369141       0.04578316       0.82761089 
          0.22958537       0.25833247       0.80364006 
          0.52837673       0.84260802       0.02140691 
          0.48137649       0.21757440       0.68403865 
          0.37358935       0.32332437       0.52558059 
          0.38694588       0.42239133       0.90841440 
          0.58707989       0.37006887       0.69356435 
          0.41444941       0.49077291       0.64175724 
          0.06682344       0.55380538       0.01568821 
          0.50165002       0.67896026       0.18187335 
          0.71200648       0.50104089       0.14163443 
          0.48365696       0.56297188       0.11481436 
  
 
 
  
      20.11   20.16
      21.97   22.02
   
         27.86983208 
       6669.58277292 
     -10094.27817247 
       -243.92238840 
       3513.49417245 
      -2953.91778466 
         -0.02113662 
       -235.66071832 
       4187.58753671 
        870.73411369 
        870.75525032 
        870.74115924 
   
  
  
      25.69   25.75
      25.70   25.75
   
        152.27061021 
        152.26694518 
        152.26938853 
   
  
  
      26.74   26.81
      26.74   26.81
   
         38.85459704 
         38.85993881 
         38.85637763 
   
  
  
      28.19   28.30
      28.19   28.30
   
         31.83653231 
         31.84374788 
         31.83893750 
   
  
  
      25.78   25.89
      26.14   26.25
   
         31.63259966 
         31.63972943 
         31.63497625 
   
  
  
      25.57   25.69
      26.89   27.01
   
         57.31254566 
         57.32871714 
         57.31793616 
   
  
  
      24.27   24.41
      25.41   25.55
   
        -13.47909092 
        -13.45249392 
        -13.47022525 
   
  
  
      25.84   25.99
      26.90   27.06
   
         61.96522423 
         61.97394118 
         61.96812988 
   
  
  
      24.61   24.73
      25.61   25.74
   
         79.84389893 
         79.85022851 
         79.84600879 
   
  
  
      23.94   24.05
      25.03   25.14
   
         85.57656830 
         85.66424276 
         85.60579312 
   
  
  
      23.20   23.30
      24.22   24.31
   
         81.93769462 
         81.99292963 
         81.95610629 
   
  
  
      23.11   23.22
      24.16   24.27
   
         80.46241504 
         80.47446961 
         80.46643323 
   
  
  
      25.03   25.14
      26.07   26.19
   
         74.17673427 
         74.17643961 
         74.17663605 
   
  
  
      23.25   23.33
      24.31   24.40
   
         83.15488277 
         83.17899118 
         83.16291891 
   
  
  
      23.03   23.11
      24.14   24.22
   
         80.95535989 
         80.98181600 
         80.96417859