MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 05 24 
  16:34:24 
 
 
  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      20.08704571 
    
        450.78799712 
    
            0.21109204       0.00000000       0.00000000 
            0.00000000       0.21109204       0.00000000 
            0.00000000       0.00000000       0.04978333 
    
   
   
           0.42730320       0.53812167       0.33178102 
           0.46391086       0.52815639       0.48830714 
           0.96591308       0.01712859       0.41799881 
           0.06128183       0.06590270       0.99372833 
           0.55909367       0.56447147       0.92291004 
           0.54476580       0.54905855       0.07954215 
           0.64979710       0.73358813       0.40981004 
           0.15111575       0.84702596       0.32996708 
           0.16922324       0.81600414       0.50325795 
           0.75047842       0.23195271       0.50078747 
           0.75318657       0.24978409       0.33140053 
           0.24862681       0.33516850       0.41232748 
           0.75041406       0.35538017       0.00018035 
           0.26745371       0.27337041       0.90807968 
           0.24140511       0.25142032       0.08143035 
           0.35304571       0.75746628       0.00016339 
           0.84647743       0.85020016       0.08013977 
           0.85096913       0.85492154       0.91021558 
           0.57406959       0.50150204       0.17572202 
           0.46082597       0.41273243       0.23489064 
           0.75474551       0.20628317       0.27915560 
           0.11973119       0.08017806       0.14083982 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
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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
       98
       48
       48
      196
    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
        12.29421810
         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
      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      20.08704571 
   
       450.78799712 
   
           0.21109204       0.00000000       0.00000000 
           0.00000000       0.21109204       0.00000000 
           0.00000000       0.00000000       0.04978333 
   
  
  
          0.42730320       0.53812167       0.33178102 
          0.46391086       0.52815639       0.48830714 
          0.96591308       0.01712859       0.41799881 
          0.06128183       0.06590270       0.99372833 
          0.55909367       0.56447147       0.92291004 
          0.54476580       0.54905855       0.07954215 
          0.64979710       0.73358813       0.40981004 
          0.15111575       0.84702596       0.32996708 
          0.16922324       0.81600414       0.50325795 
          0.75047842       0.23195271       0.50078747 
          0.75318657       0.24978409       0.33140053 
          0.24862681       0.33516850       0.41232748 
          0.75041406       0.35538017       0.00018035 
          0.26745371       0.27337041       0.90807968 
          0.24140511       0.25142032       0.08143035 
          0.35304571       0.75746628       0.00016339 
          0.84647743       0.85020016       0.08013977 
          0.85096913       0.85492154       0.91021558 
          0.57406959       0.50150204       0.17572202 
          0.46082597       0.41273243       0.23489064 
          0.75474551       0.20628317       0.27915560 
          0.11973119       0.08017806       0.14083982 
  
 
 
  
       4.99    4.99
       5.10    5.10
   
        305.10372851 
       5157.54554919 
     -21380.68865480 
        734.15299316 
      14269.25296877 
     -14517.83836857 
         -0.00260807 
        493.35428318 
      17435.26881048 
       2496.14870184 
       2496.15130991 
       2496.14957119 
   
  
  
       5.30    5.30
       5.30    5.30
   
        387.21780196 
        387.23281286 
        387.22280559 
   
  
  
       5.35    5.35
       5.35    5.35
   
        -94.07918907 
        -94.08247310 
        -94.08028375 
   
  
  
       5.43    5.44
       5.43    5.44
   
       -139.96589991 
       -139.98591703 
       -139.97257228 
   
  
  
       5.63    5.64
       5.68    5.68
   
       -141.97532490 
       -141.99664408 
       -141.98243129 
   
  
  
       7.07    7.08
       7.22    7.22
   
       -119.16627360 
       -119.15948947 
       -119.16401222 
   
  
  
       5.37    5.38
       5.52    5.52
   
       -119.23486017 
       -119.24339121 
       -119.23770385 
   
  
  
       5.95    5.96
       6.10    6.10
   
       -119.03260709 
       -119.01545323 
       -119.02688914 
   
  
  
       7.04    7.04
       7.18    7.18
   
       -119.03376889 
       -119.06882784 
       -119.04545520 
   
  
  
       6.69    6.69
       6.84    6.84
   
       -118.95393102 
       -118.95864048 
       -118.95550084 
   
  
  
       6.36    6.36
       6.50    6.51
   
       -118.95818468 
       -118.95668028 
       -118.95768321