MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 20 
  23:28:05 
 
 
  191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack  (TSS)
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      95
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.73000000      0.77000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           20.00000000       0.00000000       0.00000000 
            0.00000000      15.00000000       0.00000000 
            0.00000000       0.00000000      15.00000000 
    
       4500.00000000 
    
            0.05000000       0.00000000       0.00000000 
            0.00000000       0.06666667       0.00000000 
            0.00000000       0.00000000       0.06666667 
    
   
   
           0.36370508       0.49415997       0.49651166 
           0.35720470       0.56520437       0.41313661 
           0.44341375       0.49987629       0.51666106 
           0.33826271       0.39300130       0.47151750 
           0.31675110       0.51997869       0.58241616 
           0.29489464       0.58102459       0.37017588 
           0.48828923       0.45595506       0.57794832 
           0.36110092       0.34423617       0.39580382 
           0.31451633       0.60531152       0.62404357 
           0.27857484       0.52215643       0.33241177 
           0.25558732       0.59840435       0.41835889 
           0.30209992       0.63665009       0.32416135 
           0.47275674       0.38762583       0.59411492 
           0.53693145       0.45460807       0.54410571 
           0.49181227       0.49418178       0.63965736 
           0.33306687       0.28127844       0.39468908 
           0.35171606       0.38063376       0.33307259 
           0.41506922       0.32922642       0.39970653 
           0.36083764       0.61982108       0.66144565 
           0.30650056       0.65945925       0.57533115 
           0.27229886       0.60387034       0.67087990 
           0.65936211       0.66754945       0.52708394 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
  
 
 
  
          1        1        1 
         0.00000000       0.00000000       0.00000000 
         1.00000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   191-->195: H radical away from DMDMOS, D
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
       40
       -1
       -1
        57.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -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  
   
   
        95
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000006
           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
   
  
  
       98
       80
       80
      196
      160
      160
    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      0.77000000      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  
        28.08500000     16.00000000     12.01100000      1.00000000
         0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      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
       122.72727273
         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
       95
        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 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    O    2
    O    2
    O    2
    O    2
    C    3
    C    3
    C    3
    C    3
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       4O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      13H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          20.00000000       0.00000000       0.00000000 
           0.00000000      15.00000000       0.00000000 
           0.00000000       0.00000000      15.00000000 
   
      4500.00000000 
   
           0.05000000       0.00000000       0.00000000 
           0.00000000       0.06666667       0.00000000 
           0.00000000       0.00000000       0.06666667 
   
  
  
          0.36370508       0.49415997       0.49651166 
          0.35720470       0.56520437       0.41313661 
          0.44341375       0.49987629       0.51666106 
          0.33826271       0.39300130       0.47151750 
          0.31675110       0.51997869       0.58241616 
          0.29489464       0.58102459       0.37017588 
          0.48828923       0.45595506       0.57794832 
          0.36110092       0.34423617       0.39580382 
          0.31451633       0.60531152       0.62404357 
          0.27857484       0.52215643       0.33241177 
          0.25558732       0.59840435       0.41835889 
          0.30209992       0.63665009       0.32416135 
          0.47275674       0.38762583       0.59411492 
          0.53693145       0.45460807       0.54410571 
          0.49181227       0.49418178       0.63965736 
          0.33306687       0.28127844       0.39468908 
          0.35171606       0.38063376       0.33307259 
          0.41506922       0.32922642       0.39970653 
          0.36083764       0.61982108       0.66144565 
          0.30650056       0.65945925       0.57533115 
          0.27229886       0.60387034       0.67087990 
          0.65936211       0.66754945       0.52708394 
  
 
 
  
       0.41    0.54
       1.09    1.23
   
          2.72167375 
       3984.35358055 
      -5918.65230360 
        184.19964312 
       1936.15224937 
      -1928.14668463 
          0.01362386 
       -453.62831180 
       2582.84965050 
        389.86312112 
        389.84949726 
        389.85857983 
   
  
  
       0.47    0.62
       0.47    0.62
   
         69.86552447 
         69.88992946 
         69.87365947 
   
  
  
       0.63    0.68
       0.63    0.68
   
        -94.63713831 
        -94.58071987 
        -94.61833216 
   
  
  
       0.50    0.52
       0.50    0.52
   
       -126.87801867 
       -126.82159972 
       -126.85921235 
   
  
  
       0.65    0.66
       0.74    0.75
   
       -127.75759885 
       -127.70117990 
       -127.73879253 
   
  
  
       0.87    0.92
       2.32    2.38
   
       -117.89616568 
       -117.83974672 
       -117.87735936 
   
  
  
       1.12    1.13
       2.35    2.36
   
       -116.28123387 
       -116.22481491 
       -116.26242755 
   
  
  
       0.91    0.95
       2.76    2.82
   
       -115.87792474 
       -115.82150695 
       -115.85911881 
   
  
  
       0.90    0.96
       2.97    3.04
   
       -115.79829339 
       -115.74990797 
       -115.78216491 
   
  
  
       0.73    0.81
       2.78    2.91
   
       -115.76505280 
       -115.70907526 
       -115.74639362 
   
  
  
       0.70    0.77
       2.76    2.85
   
       -115.76787992 
       -115.73695878 
       -115.75757287 
   
  
  
       0.86    0.92
       2.87    2.93
   
       -115.76232111 
       -115.71122822 
       -115.74529015 
   
  
  
       0.68    0.79
       2.91    3.06
   
       -115.78149064 
       -115.70689437 
       -115.75662521 
   
  
  
       0.69    0.87
       2.80    2.99
   
       -115.75629133 
       -115.72273359 
       -115.74510542 
   
  
  
       0.75    0.89
       2.92    3.09
   
       -115.76884944 
       -115.73663152 
       -115.75811013 
   
  
  
       0.78    0.86
       2.91    2.99
   
       -115.77321056 
       -115.72647340 
       -115.75763151 
   
  
  
       0.72    0.85
       2.65    2.81
   
       -115.77856720 
       -115.72416175 
       -115.76043205 
   
  
  
       0.85    0.92
       2.89    2.97
   
       -115.78054218 
       -115.73206269 
       -115.76438235