MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 05 
  19:52:07 
 
 
  1665-->1671: AMIa + NH* radical, AMIa radical (Si-O-CH2*)+ NH3 (TSS)
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
     200
       2
       2
        0.00001000
       -0.02000000
     800
       2
       1
      400.00000000
        0.75000000      0.32000000      0.77000000      1.11000000      0.73000000
  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 
    
   
   
           0.73860706       0.49861171       0.52726695 
           0.75381840       0.53239295       0.58427995 
           0.77763578       0.51142187       0.48332231 
           0.27182420       0.71851121       0.68546427 
           0.19622228       0.70704696       0.62218837 
           0.20946862       0.63992124       0.71878659 
           0.36691563       0.79439550       0.42273426 
           0.27783403       0.78640815       0.42583962 
           0.32439216       0.79792624       0.52735398 
           0.18148135       0.36350938       0.68985333 
           0.26250520       0.32485180       0.65703407 
           0.24698288       0.44223748       0.66813206 
           0.33126941       0.17091801       0.47155878 
           0.25095200       0.19552886       0.51789449 
           0.26275958       0.19681396       0.39951757 
           0.17531327       0.69678233       0.45999191 
           0.19642054       0.62308274       0.37217087 
           0.15305109       0.58255446       0.46748969 
           0.15588940       0.43580211       0.37806511 
           0.22317402       0.39948847       0.30924288 
           0.17180076       0.32023208       0.36495943 
           0.33309914       0.49351536       0.40682257 
           0.34918030       0.47552286       0.52103507 
           0.30876985       0.48906783       0.47274921 
           0.23436213       0.67044109       0.66085325 
           0.32439860       0.76715173       0.46047100 
           0.22500681       0.37799275       0.64742196 
           0.28638152       0.21262843       0.46413244 
           0.19240499       0.62865451       0.44513992 
           0.19582754       0.38590070       0.37140941 
           0.25324837       0.38878903       0.46967188 
           0.27423727       0.60093889       0.49968388 
           0.26568380       0.60208997       0.61007388 
           0.33202983       0.67306523       0.46570617 
           0.20253100       0.38200140       0.55719698 
           0.30651666       0.30370800       0.46832662 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
          23 
          24 
          25 
          26 
          27 
          28 
          29 
          30 
          31 
          32 
          33 
          34 
          35 
          36 
  
 
 
  
          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 
  
 
 
  
   1665-->1671: AMIa + NH* radical, AMIa ra
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       11
       81
       -1
       -1
        87.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -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  
           0.00100000
           0.00000003
           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  
  
  
      800
        2
        0
        2
         0.00000000
        -0.02000000
        1
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
      800
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         0.75000000      0.32000000      0.77000000      1.11000000      0.73000000
      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  
        14.00100000      1.00000000     12.01100000     28.08500000     16.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      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
        75.00000000
         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 
         5 
  
   ion
   element
   atomtype
   
    N    1
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    Si   4
    Si   4
    O    5
    O    5
    O    5
    O    5
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
      22H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       7C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       4O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
          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 
   
  
  
          0.73860706       0.49861171       0.52726695 
          0.75381840       0.53239295       0.58427995 
          0.77763578       0.51142187       0.48332231 
          0.27182420       0.71851121       0.68546427 
          0.19622228       0.70704696       0.62218837 
          0.20946862       0.63992124       0.71878659 
          0.36691563       0.79439550       0.42273426 
          0.27783403       0.78640815       0.42583962 
          0.32439216       0.79792624       0.52735398 
          0.18148135       0.36350938       0.68985333 
          0.26250520       0.32485180       0.65703407 
          0.24698288       0.44223748       0.66813206 
          0.33126941       0.17091801       0.47155878 
          0.25095200       0.19552886       0.51789449 
          0.26275958       0.19681396       0.39951757 
          0.17531327       0.69678233       0.45999191 
          0.19642054       0.62308274       0.37217087 
          0.15305109       0.58255446       0.46748969 
          0.15588940       0.43580211       0.37806511 
          0.22317402       0.39948847       0.30924288 
          0.17180076       0.32023208       0.36495943 
          0.33309914       0.49351536       0.40682257 
          0.34918030       0.47552286       0.52103507 
          0.30876985       0.48906783       0.47274921 
          0.23436213       0.67044109       0.66085325 
          0.32439860       0.76715173       0.46047100 
          0.22500681       0.37799275       0.64742196 
          0.28638152       0.21262843       0.46413244 
          0.19240499       0.62865451       0.44513992 
          0.19582754       0.38590070       0.37140941 
          0.25324837       0.38878903       0.46967188 
          0.27423727       0.60093889       0.49968388 
          0.26568380       0.60208997       0.61007388 
          0.33202983       0.67306523       0.46570617 
          0.20253100       0.38200140       0.55719698 
          0.30651666       0.30370800       0.46832662 
  
 
 
  
       0.78    0.80
       2.34    2.36
   
          6.34847707 
       5770.18289970 
      -8334.82483413 
        264.06806050 
       2564.72054280 
      -2541.99018201 
         -0.01853562 
       -576.81274264 
       3504.07976474 
        655.75345042 
        655.77198604 
        655.75962896 
   
  
  
       0.98    0.99
       0.98    0.99
   
         90.22927807 
         90.27286540 
         90.24380718 
   
  
  
       0.83    0.83
       0.83    0.84
   
       -147.76952241 
       -147.78531689 
       -147.77478724 
   
  
  
       0.82    0.83
       0.82    0.83
   
       -169.29882273 
       -169.31315974 
       -169.30360173 
   
  
  
       0.89    0.89
       1.06    1.07
   
       -169.76800447 
       -169.78223952 
       -169.77274949 
   
  
  
       0.74    0.75
       2.43    2.44
   
        -71.22467512 
        -71.24047388 
        -71.22994137 
   
  
  
       0.78    0.78
       2.47    2.47
   
       -122.50764668 
       -122.52336403 
       -122.51288580 
   
  
  
       0.78    0.78
       2.47    2.48
   
       -137.19938945 
       -137.21780624 
       -137.20552838 
   
  
  
       0.74    0.75
       2.44    2.44
   
       -163.64832582 
       -163.67410145 
       -163.65691770 
   
  
  
       0.80    0.81
       2.51    2.52
   
       -175.08390806 
       -175.11425058 
       -175.09402223 
   
  
  
       0.75    0.77
       2.52    2.53
   
       -182.90905911 
       -182.93655069 
       -182.91822297 
   
  
  
       0.70    0.71
       2.44    2.44
   
       -188.01541484 
       -188.04552471 
       -188.02545146 
   
  
  
       0.81    0.82
       2.51    2.51
   
       -189.28635395 
       -189.31757777 
       -189.29676189 
   
  
  
       0.73    0.73
       2.43    2.44
   
       -190.39535772 
       -190.42742221 
       -190.40604588 
   
  
  
       0.79    0.79
       2.49    2.50
   
       -190.93136932 
       -190.96417834 
       -190.94230566 
   
  
  
       0.73    0.74
       2.44    2.45
   
       -191.40342447 
       -191.43662213 
       -191.41449036 
   
  
  
       0.75    0.76
       2.46    2.47
   
       -191.78049615 
       -191.81391429 
       -191.79163553 
   
  
  
       0.77    0.78
       2.49    2.49
   
       -191.95615568 
       -191.98966770 
       -191.96732636 
   
  
  
       0.73    0.74
       2.45    2.45
   
       -192.08228558 
       -192.11575936 
       -192.09344350 
   
  
  
       0.80    0.80
       2.53    2.53
   
       -192.12078941 
       -192.15434775 
       -192.13197552 
   
  
  
       0.75    0.76
       2.48    2.48
   
       -192.12818332 
       -192.16181987 
       -192.13939550 
   
  
  
       0.75    0.76
       2.48    2.49
   
       -192.12968471 
       -192.16331379 
       -192.14089440 
   
  
  
       0.71    0.72
       2.44    2.45
   
       -192.13018912 
       -192.16380472 
       -192.14139432 
   
  
  
       0.68    0.68
       2.42    2.42
   
       -192.13045094 
       -192.16408528 
       -192.14166239 
   
  
  
       0.70    0.70
       2.44    2.45
   
       -192.13107863 
       -192.16474195 
       -192.14229974 
   
  
  
       0.64    0.64
       2.39    2.39
   
       -192.13145123 
       -192.16511623 
       -192.14267290 
   
  
  
       0.66    0.66
       2.41    2.41
   
       -192.13169382 
       -192.16534678 
       -192.14291147 
   
  
  
       0.62    0.63
       2.38    2.38
   
       -192.13176540 
       -192.16541792 
       -192.14298291