MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 13 
  22:44:51 
 
 
  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 
    
   
   
           0.33108571       0.48181015       0.61544991 
           0.41630977       0.47947913       0.78993469 
           0.90801765       0.96379623       0.70494709 
           0.93123441       0.99431159       0.30668870 
           0.43425248       0.49085189       0.22108241 
           0.45155765       0.52154956       0.39349300 
           0.59321490       0.67275199       0.69828324 
           0.10974826       0.83026806       0.61297098 
           0.11103491       0.78275459       0.79304421 
           0.71940626       0.17399103       0.79241471 
           0.71011424       0.20693838       0.61347622 
           0.20623837       0.27813275       0.70602833 
           0.63118988       0.30129695       0.30995823 
           0.12986115       0.18670743       0.21799063 
           0.14591132       0.21231655       0.39899777 
           0.24098609       0.69639634       0.30876855 
           0.75535141       0.81189071       0.39872715 
           0.73846031       0.79541038       0.21866517 
           0.46009118       0.53014109       0.50215422 
           0.66209262       0.43967492       0.52152761 
           0.89157820       0.28465695       0.56600981 
           0.03834984       0.11325000       0.44595041 
   
  
  
           1 
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           5 
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          20 
          21 
          22 
  
 
 
  
          3        3        1 
         0.00000000       0.00000000       0.00000000 
         0.33333333       0.00000000       0.00000000 
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         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
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          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
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          4
      F  
        -45
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          1
          1
          5
    
   
   
     F  
     F  
         0
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       -100.00000000   -100.00000000   -100.00000000
          0.00000000
   
  
  
       24
       24
       90
       48
       48
      180
    F  
  
  
        0
       -1
        0
        2
         0.00000000
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        0
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         0.00010000
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        1
        1
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
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      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
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        1
        1
        1
    F  
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        0
        0
    F  
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        0
  
  
    F  
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         0.12340000
         1.00000000
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        0
        11.24499450
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
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    F  
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    T  
    F  
    F  
    F  
    T  
        0
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    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
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    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 
   
  
  
          0.33108571       0.48181015       0.61544991 
          0.41630977       0.47947913       0.78993469 
          0.90801765       0.96379623       0.70494709 
          0.93123441       0.99431159       0.30668870 
          0.43425248       0.49085189       0.22108241 
          0.45155765       0.52154956       0.39349300 
          0.59321490       0.67275199       0.69828324 
          0.10974826       0.83026806       0.61297098 
          0.11103491       0.78275459       0.79304421 
          0.71940626       0.17399103       0.79241471 
          0.71011424       0.20693838       0.61347622 
          0.20623837       0.27813275       0.70602833 
          0.63118988       0.30129695       0.30995823 
          0.12986115       0.18670743       0.21799063 
          0.14591132       0.21231655       0.39899777 
          0.24098609       0.69639634       0.30876855 
          0.75535141       0.81189071       0.39872715 
          0.73846031       0.79541038       0.21866517 
          0.46009118       0.53014109       0.50215422 
          0.66209262       0.43967492       0.52152761 
          0.89157820       0.28465695       0.56600981 
          0.03834984       0.11325000       0.44595041 
  
 
 
  
       2.85    3.13
       2.91    3.19
   
        333.57168661 
       4975.58020500 
     -21316.30647146 
        736.72660656 
      14269.25296877 
     -14517.83836857 
         -0.00024083 
        377.87375304 
      17435.26881048 
       2294.12894960 
       2294.12919043 
       2294.12902987 
   
  
  
       2.71    2.97
       2.72    2.97
   
        306.19854273 
        306.21955384 
        306.20554644 
   
  
  
       2.59    2.95
       2.59    2.95
   
       -104.70187623 
       -104.70981598 
       -104.70452281 
   
  
  
       2.64    2.80
       2.64    2.80
   
       -137.27058876 
       -137.23846408 
       -137.25988053 
   
  
  
       2.74    3.06
       2.77    3.09
   
       -138.48991124 
       -138.45775655 
       -138.47919301 
   
  
  
       3.41    3.59
       3.47    3.67
   
       -115.62030374 
       -115.59148028 
       -115.61069592 
   
  
  
       3.27    3.48
       3.33    3.55
   
       -116.86136027 
       -116.87191166 
       -116.86487740 
   
  
  
       3.59    3.73
       3.66    3.81
   
       -115.35444603 
       -115.33285174 
       -115.34724793 
   
  
  
       3.12    3.39
       3.19    3.50
   
       -115.51855422 
       -115.48303151 
       -115.50671331 
   
  
  
       3.58    3.73
       3.64    3.81
   
       -115.22613384 
       -115.19441580 
       -115.21556116 
   
  
  
       3.18    3.60
       3.25    3.71
   
       -115.18701666 
       -115.15843736 
       -115.17749023 
   
  
  
       3.19    3.47
       3.27    3.59
   
       -115.15816463 
       -115.13344053 
       -115.14992327 
   
  
  
       3.55    3.91
       3.62    3.98
   
       -115.15941071 
       -115.10870354 
       -115.14250832 
   
  
  
       2.87    3.18
       2.93    3.26
   
       -115.15184123 
       -115.10094729 
       -115.13487658 
   
  
  
       3.51    3.76
       3.58    3.86
   
       -115.14429132 
       -115.09542040 
       -115.12800101