MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 24 
  16:34:23 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     250
       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      20.65847429 
    
        463.61184135 
    
            0.21109204       0.00000000       0.00000000 
            0.00000000       0.21109204       0.00000000 
            0.00000000       0.00000000       0.04840629 
    
   
   
           0.43094403       0.54142583       0.33168459 
           0.46148792       0.53175309       0.48395314 
           0.96369930       0.02244794       0.41432502 
           0.05101032       0.05593813       0.99760647 
           0.55008243       0.55656607       0.92713856 
           0.54285303       0.54633544       0.07946352 
           0.65010081       0.73669513       0.40756763 
           0.15162214       0.84650399       0.32845620 
           0.16741883       0.82076185       0.49759274 
           0.74901262       0.23631368       0.49560883 
           0.74978617       0.25008163       0.32978042 
           0.24799748       0.33818472       0.40954434 
           0.74409921       0.34883301       0.00243156 
           0.25832870       0.26511878       0.91373254 
           0.23720098       0.25027988       0.08327165 
           0.34689218       0.75237423       0.00255167 
           0.84004918       0.84448288       0.08159481 
           0.84257492       0.84647681       0.91518306 
           0.56139003       0.44960194       0.17216911 
           0.50149298       0.42735961       0.23715225 
           0.74352094       0.22729379       0.27427955 
           0.17226954       0.12498908       0.14754756 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
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          17 
          18 
          19 
          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 
          0.33333333       0.33333333       0.00000000 
         -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  
   
   
       250
        -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
      108
       48
       48
      216
    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
  
  
        2
        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
        12.64395931
         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
      250
        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      20.65847429 
   
       463.61184135 
   
           0.21109204       0.00000000       0.00000000 
           0.00000000       0.21109204       0.00000000 
           0.00000000       0.00000000       0.04840629 
   
  
  
          0.43094403       0.54142583       0.33168459 
          0.46148792       0.53175309       0.48395314 
          0.96369930       0.02244794       0.41432502 
          0.05101032       0.05593813       0.99760647 
          0.55008243       0.55656607       0.92713856 
          0.54285303       0.54633544       0.07946352 
          0.65010081       0.73669513       0.40756763 
          0.15162214       0.84650399       0.32845620 
          0.16741883       0.82076185       0.49759274 
          0.74901262       0.23631368       0.49560883 
          0.74978617       0.25008163       0.32978042 
          0.24799748       0.33818472       0.40954434 
          0.74409921       0.34883301       0.00243156 
          0.25832870       0.26511878       0.91373254 
          0.23720098       0.25027988       0.08327165 
          0.34689218       0.75237423       0.00255167 
          0.84004918       0.84448288       0.08159481 
          0.84257492       0.84647681       0.91518306 
          0.56139003       0.44960194       0.17216911 
          0.50149298       0.42735961       0.23715225 
          0.74352094       0.22729379       0.27427955 
          0.17226954       0.12498908       0.14754756 
  
 
 
  
       4.90    4.91
       5.04    5.05
   
        296.66433517 
       6997.61023161 
     -23180.72322131 
        734.00163715 
      14269.25296877 
     -14517.83836857 
         -0.00368559 
        457.70954873 
      17435.26881048 
       2491.94225644 
       2491.94594203 
       2491.94348497 
   
  
  
       5.36    5.36
       5.36    5.36
   
        378.72428725 
        378.73574723 
        378.72810724 
   
  
  
       5.34    5.34
       5.34    5.34
   
        -94.66212135 
        -94.65606797 
        -94.66010356 
   
  
  
       5.59    5.59
       5.59    5.60
   
       -139.46731462 
       -139.48177139 
       -139.47213354 
   
  
  
       5.63    5.63
       5.67    5.67
   
       -141.33826790 
       -141.35176962 
       -141.34276847 
   
  
  
       7.09    7.09
       7.26    7.26
   
       -118.55824905 
       -118.53146345 
       -118.54932052 
   
  
  
       5.54    5.55
       5.70    5.71
   
       -118.61707957 
       -118.63773615 
       -118.62396509 
   
  
  
       6.75    6.75
       6.90    6.90
   
       -118.67727875 
       -118.65185930 
       -118.66880560 
   
  
  
       6.89    6.90
       7.04    7.05
   
       -118.27183047 
       -118.24617321 
       -118.26327805 
   
  
  
       6.18    6.18
       6.32    6.33
   
       -118.27584481 
       -118.26127990 
       -118.27098984 
   
  
  
       6.11    6.12
       6.28    6.29
   
       -118.27894324 
       -118.25286867 
       -118.27025172