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 
    
   
   
           0.09751335       0.56027975       0.12223872 
           0.91874833       0.27765050       0.45372291 
           0.21299440       0.44831720       0.20907538 
           0.19158538       0.28595537       0.36180514 
           0.88163271       0.36588386       0.04291217 
           0.00418570       0.48758567       0.54298201 
           0.16328247       0.33380559       0.15195524 
           0.19011779       0.40876803       0.41134533 
           0.08851870       0.61319478       0.52589672 
           0.84385985       0.27356470       0.89879325 
           0.58871745       0.62698512       0.60607216 
           0.10438159       0.20536458       0.81148236 
           0.95557176       0.37369446       0.62934587 
           0.85767466       0.49603857       0.92698550 
           0.21651287       0.37216121       0.74228538 
           0.20971087       0.51290291       0.90238389 
           0.54741055       0.44278309       0.19907131 
           0.39754515       0.22797258       0.49995832 
           0.87706255       0.49746222       0.18415681 
           0.63423685       0.23405641       0.35946556 
           0.40293237       0.33860292       0.03214812 
           0.61087454       0.36310964       0.28909257 
           0.61926220       0.32491234       0.18295737 
           0.95832575       0.40095493       0.32736839 
           0.57338182       0.32515271       0.52492140 
           0.35827648       0.25362622       0.89470845 
           0.08209085       0.67695498       0.85902200 
           0.61698621       0.21428057       0.78588182 
           0.49734606       0.33165942       0.62813451 
           0.49380412       0.44970649       0.97540817 
           0.73620529       0.35680427       0.77879472 
           0.60316385       0.48094556       0.74914749 
           0.40019470       0.52029330       0.43911974 
           0.08673379       0.70093568       0.46858628 
           0.45710330       0.27098373       0.13236943 
           0.71312036       0.76019664       0.90377506 
   
  
  
           1 
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           5 
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           7 
           8 
           9 
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          11 
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          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 
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          0.33333333       0.50000000       0.00000000 
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          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 
   
  
  
          0.09751335       0.56027975       0.12223872 
          0.91874833       0.27765050       0.45372291 
          0.21299440       0.44831720       0.20907538 
          0.19158538       0.28595537       0.36180514 
          0.88163271       0.36588386       0.04291217 
          0.00418570       0.48758567       0.54298201 
          0.16328247       0.33380559       0.15195524 
          0.19011779       0.40876803       0.41134533 
          0.08851870       0.61319478       0.52589672 
          0.84385985       0.27356470       0.89879325 
          0.58871745       0.62698512       0.60607216 
          0.10438159       0.20536458       0.81148236 
          0.95557176       0.37369446       0.62934587 
          0.85767466       0.49603857       0.92698550 
          0.21651287       0.37216121       0.74228538 
          0.20971087       0.51290291       0.90238389 
          0.54741055       0.44278309       0.19907131 
          0.39754515       0.22797258       0.49995832 
          0.87706255       0.49746222       0.18415681 
          0.63423685       0.23405641       0.35946556 
          0.40293237       0.33860292       0.03214812 
          0.61087454       0.36310964       0.28909257 
          0.61926220       0.32491234       0.18295737 
          0.95832575       0.40095493       0.32736839 
          0.57338182       0.32515271       0.52492140 
          0.35827648       0.25362622       0.89470845 
          0.08209085       0.67695498       0.85902200 
          0.61698621       0.21428057       0.78588182 
          0.49734606       0.33165942       0.62813451 
          0.49380412       0.44970649       0.97540817 
          0.73620529       0.35680427       0.77879472 
          0.60316385       0.48094556       0.74914749 
          0.40019470       0.52029330       0.43911974 
          0.08673379       0.70093568       0.46858628 
          0.45710330       0.27098373       0.13236943 
          0.71312036       0.76019664       0.90377506 
  
 
 
  
      20.65   20.71
      22.70   22.76
   
         27.86983208 
       7008.79004539 
     -10692.88126145 
       -244.65176383 
       3513.49417245 
      -2953.91778466 
         -0.00128729 
       -190.91387267 
       4187.58753671 
        655.37561674 
        655.37690403 
        655.37604583 
   
  
  
      25.35   25.39
      25.35   25.39
   
        -24.44395795 
        -24.44955825 
        -24.44582472 
   
  
  
      25.54   25.62
      25.54   25.63
   
       -118.50950302 
       -118.51773568 
       -118.51224724 
   
  
  
      26.72   26.83
      26.72   26.83
   
       -123.12125693 
       -123.12654289 
       -123.12301891 
   
  
  
      27.31   27.41
      27.68   27.78
   
       -123.28255282 
       -123.28766628 
       -123.28425730 
   
  
  
      23.96   24.09
      25.25   25.38
   
        -98.29781065 
        -98.28625747 
        -98.29395959 
   
  
  
      24.12   24.26
      25.18   25.33
   
        -89.74777864 
        -89.72882921 
        -89.74146216 
   
  
  
      23.23   23.33
      24.37   24.47
   
        -85.72862532 
        -85.73685676 
        -85.73136914 
   
  
  
      25.62   25.73
      26.62   26.72
   
        -87.86306720 
        -87.85820086 
        -87.86144508 
   
  
  
      23.43   23.56
      24.46   24.58
   
        -88.92240914 
        -88.93204441 
        -88.92562090 
   
  
  
      22.53   22.68
      23.62   23.77
   
        -91.15386242 
        -91.13936088 
        -91.14902857 
   
  
  
      24.44   24.56
      25.55   25.66
   
        -94.06087175 
        -94.05629708 
        -94.05934686 
   
  
  
      21.93   22.08
      23.05   23.19
   
        -95.77577443 
        -95.76846451 
        -95.77333779 
   
  
  
      22.92   23.04
      23.93   24.06
   
        -98.95432022 
        -98.94753676 
        -98.95205907 
   
  
  
      22.56   22.71
      23.65   23.80
   
       -104.34100427 
       -104.32929355 
       -104.33710070