MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 20 
  23:28:06 
 
 
  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 
    
   
   
           0.35791772       0.50164846       0.49406410 
           0.34358579       0.57053909       0.40957789 
           0.43468156       0.50814768       0.52655791 
           0.32830679       0.40166270       0.46798098 
           0.30635605       0.52658187       0.57755003 
           0.28133115       0.58663216       0.36631765 
           0.54858994       0.44409212       0.59223359 
           0.35103881       0.35003655       0.39480490 
           0.30462092       0.60965932       0.62248418 
           0.26448681       0.52820085       0.32768747 
           0.24108558       0.60414241       0.41348364 
           0.28823244       0.64260438       0.31993204 
           0.50951080       0.39584606       0.57872864 
           0.59745044       0.43840890       0.56099745 
           0.54265556       0.48954697       0.64821363 
           0.32301500       0.28703298       0.39406654 
           0.34292435       0.38458598       0.33074999 
           0.40478088       0.33515039       0.40105707 
           0.35136428       0.62073567       0.65976968 
           0.29760040       0.66579468       0.57588631 
           0.26271748       0.60809540       0.66984933 
           0.63249954       0.59506863       0.53124039 
   
  
  
           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 
   
  
  
          0.35791772       0.50164846       0.49406410 
          0.34358579       0.57053909       0.40957789 
          0.43468156       0.50814768       0.52655791 
          0.32830679       0.40166270       0.46798098 
          0.30635605       0.52658187       0.57755003 
          0.28133115       0.58663216       0.36631765 
          0.54858994       0.44409212       0.59223359 
          0.35103881       0.35003655       0.39480490 
          0.30462092       0.60965932       0.62248418 
          0.26448681       0.52820085       0.32768747 
          0.24108558       0.60414241       0.41348364 
          0.28823244       0.64260438       0.31993204 
          0.50951080       0.39584606       0.57872864 
          0.59745044       0.43840890       0.56099745 
          0.54265556       0.48954697       0.64821363 
          0.32301500       0.28703298       0.39406654 
          0.34292435       0.38458598       0.33074999 
          0.40478088       0.33515039       0.40105707 
          0.35136428       0.62073567       0.65976968 
          0.29760040       0.66579468       0.57588631 
          0.26271748       0.60809540       0.66984933 
          0.63249954       0.59506863       0.53124039 
  
 
 
  
       0.89    1.05
       2.12    2.28
   
          2.72167375 
       3609.59020740 
      -5558.50721124 
        182.57334611 
       1936.15224937 
      -1928.14668463 
         -0.05255020 
       -310.48730273 
       2582.84965050 
        516.69337832 
        516.74592852 
        516.71089505 
   
  
  
       0.85    0.87
       0.85    0.88
   
        161.62761897 
        161.64117605 
        161.63213800 
   
  
  
       0.88    0.90
       0.88    0.91
   
        -79.69323067 
        -79.63729294 
        -79.67458476 
   
  
  
="total">    3.12    3.17
   
       -116.21138129 
       -116.14020661 
       -116.18765640 
   
  
  
       0.92    0.99
       3.11    3.20
   
       -113.93213680 
       -113.87605646 
       -113.91344335 
   
  
  
       0.80    0.91
       2.81    2.94
   
       -112.70088121 
       -112.62838782 
       -112.67671674 
   
  
  
       0.74    0.85
       2.80    2.93
   
       -112.65383136 
       -112.59747786 
       -112.63504686 
   
  
  
       0.82    0.92
       2.71    2.83
   
       -112.10922586 
       -112.10327798 
       -112.10724323 
   
  
  
       0.70    0.84
       2.70    2.84
   
       -111.97873484 
       -111.91809340 
       -111.95852103 
   
  
  
       0.63    0.75
       2.76    2.92
   
       -112.00120182 
       -111.96830649 
       -111.99023671 
   
  
  
       0.82    0.94
       2.94    3.08
   
       -111.99553815 
       -111.93712632 
       -111.97606754 
   
  
  
       0.83    0.93
       3.13    3.31
   
       -111.96139556 
       -111.89627776 
       -111.93968962 
   
  
  
92910 
   
  
  
       0.78    0.91
       3.10    3.40
   
       -111.98014875 
       -111.91747238 
       -111.95925663 
   
  
  
       0.71    0.83
       3.00    3.22
   
       -111.98470117 
       -111.92411894 
       -111.96450709 
   
  
  
       0.87    1.02
       2.95    3.20
   
       -111.98691310 
       -111.92458580 
       -111.96613734 
   
  
  
       0.75    0.77
       2.94    3.17
   
       -111.98780660 
       -111.92601153 
       -111.96720824