MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 13 
  23:28:50 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     240
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.41000000      0.73000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
            4.73727000       0.00000000       0.00000000 
            0.00000000       4.73727000       0.00000000 
            0.00000000       0.00000000      18.37276000 
    
        412.31646513 
    
            0.21109204       0.00000000       0.00000000 
            0.00000000       0.21109204       0.00000000 
            0.00000000       0.00000000       0.05442840 
    
   
   
           0.74220229       0.82757529       0.46020194 
           0.20727087       0.56813536       0.70694791 
           0.92194272       0.62225841       0.15448419 
           0.00190115       0.60145324       0.99020952 
           0.61953444       0.76819852       0.18690800 
           0.47066217       0.56621333       0.67876568 
           0.12287323       0.31245361       0.73933948 
           0.18764789       0.50079616       0.78539344 
           0.92543701       0.93520086       0.76472661 
           0.73855486       0.44823625       0.11187076 
           0.94403620       0.92570794       0.99238717 
           0.12756922       0.34940296       0.70690801 
           0.78528962       0.76143900       0.90759745 
           0.67288909       0.80191729       0.18847871 
           0.40956049       0.07090778       0.57543023 
           0.13223094       0.15135309       0.18835754 
           0.72483413       0.03511228       0.53911343 
           0.63232843       0.80131182       0.29927151 
           0.26516501       0.65746701       0.40157355 
           0.91337022       0.12719853       0.59133854 
           0.89864599       0.63729726       0.35711155 
           0.18759398       0.77758780       0.16177875 
   
  
  
           1 
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           3 
           4 
           5 
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          11 
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          20 
          21 
          22 
  
 
 
  
          3        3        1 
         0.00000000       0.00000000       0.00000000 
         0.33333333       0.00000000       0.00000000 
         0.00000000       0.33333333       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.33333333       0.00000000       0.00000000 
          0.00000000       0.33333333       0.00000000 
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         -0.33333333       0.33333333       0.00000000 
  
  
          0.11111111 
          0.22222222 
          0.22222222 
          0.22222222 
          0.22222222 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       605.39200000
         0.00001000
       38
       10
      102
       -1
       -1
       170.00000000
        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
   
   
         1
     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
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
       240
        -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
   
  
  
       24
       24
       90
       48
       48
      180
    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
         1.41000000      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
  
  
        6
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
       118.71000000     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
        11.24499450
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
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        -1.00000000
         0.00200000
        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
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    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
      240
        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  
  
 
 
        22 
         3 
  
   ion
   element
   atomtype
   
    Sn   1
    Sn   1
    Sn   1
    Sn   1
    Sn   1
    Sn   1
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    H    3
    H    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       6Sn    118.71000000     14.00000000  PAW_PBE Sn_d 06Sep2000                
      14O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       2H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
           4.73727000       0.00000000       0.00000000 
           0.00000000       4.73727000       0.00000000 
           0.00000000       0.00000000      18.37276000 
   
       412.31646513 
   
           0.21109204       0.00000000       0.00000000 
           0.00000000       0.21109204       0.00000000 
           0.00000000       0.00000000       0.05442840 
   
  
  
          0.74220229       0.82757529       0.46020194 
          0.20727087       0.56813536       0.70694791 
          0.92194272       0.62225841       0.15448419 
          0.00190115       0.60145324       0.99020952 
          0.61953444       0.76819852       0.18690800 
          0.47066217       0.56621333       0.67876568 
          0.12287323       0.31245361       0.73933948 
          0.18764789       0.50079616       0.78539344 
          0.92543701       0.93520086       0.76472661 
          0.73855486       0.44823625       0.11187076 
          0.94403620       0.92570794       0.99238717 
          0.12756922       0.34940296       0.70690801 
          0.78528962       0.76143900       0.90759745 
          0.67288909       0.80191729       0.18847871 
          0.40956049       0.07090778       0.57543023 
          0.13223094       0.15135309       0.18835754 
          0.72483413       0.03511228       0.53911343 
          0.63232843       0.80131182       0.29927151 
          0.26516501       0.65746701       0.40157355 
          0.91337022       0.12719853       0.59133854 
          0.89864599       0.63729726       0.35711155 
          0.18759398       0.77758780       0.16177875 
  
 
 
  
       3.36    3.67
       3.41    3.71
   
        333.57168661 
      -1661.89635033 
     -11448.86375824 
        768.88577095 
      14269.25296877 
     -14517.83836857 
          0.00278698 
       -544.12736598 
      17435.26881048 
       4634.25618066 
       4634.25339369 
       4634.25525167 
   
  
  
       2.88    3.05
       2.89    3.05
   
       2606.20519341 
       2606.18527266 
       2606.19855316 
   
  
  
       2.86    3.11
       2.86    3.11
   
       2168.97439839 
       2168.99129109 
       2168.98002929 
   
  
  
       3.05    3.21
       3.05    3.21
   
       2130.05793592 
       2130.07777910 
       2130.06455031 
   
  
  
       3.73    3.96
       3.75    4.00
   
       2128.43127515 
       2128.44997434 
       2128.43750822 
   
  
  
       3.80    4.19
       3.87    4.27
   
       2203.29293934 
       2203.31411951 
       2203.29999940 
   
  
  
       3.97    4.13
       4.03    4.23
   
       1956.31123382 
       1956.30661457 
       1956.30969407 
   
  
  
       3.95    4.20
       4.02    4.32
   
       2146.67503858 
       2146.67006027 
       2146.67337914 
   
  
  
       3.60    3.76
       3.66    3.85
   
       2215.78401552 
       2215.81927182 
       2215.79576762 
   
  
  
       3.28    3.62
       3.35    3.71
   
       2216.71785943 
       2216.77031813 
       2216.73534566 
   
  
  
       3.21    3.50
       3.28    3.61
   
       2189.44619325 
       2189.44361907 
       2189.44533519 
   
  
  
       3.11    3.38
       3.17    3.47
   
       2213.41764100 
       2213.39676898 
       2213.41068366 
   
  
  
       3.47    3.68
       3.53    3.75
   
       2223.36048237 
       2223.32771779 
       2223.34956084