MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 12 30 
  20:35:59 
 
 
  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      0.77000000
        1.00000000
        0.00100000     -0.00800000     -0.01400000     -0.00900000      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      0.00000000      0.00000000      0.00000000
      0.10600000     -0.00100000      0.00200000      0.00200000      0.00000000      0.00000000      0.00000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           14.00000000       0.00000000       0.00000000 
            0.00000000      12.00000000       0.00000000 
            0.00000000       0.00000000      12.00000000 
    
       2016.00000000 
    
            0.07142857       0.00000000       0.00000000 
            0.00000000       0.08333333       0.00000000 
            0.00000000       0.00000000       0.08333333 
    
   
   
           0.54943326       0.39693658       0.50546788 
           0.55753945       0.46673120       0.38721267 
           0.56060647       0.47720555       0.61559221 
           0.63947914       0.31088858       0.51674136 
           0.45431359       0.34047174       0.50728930 
           0.47689593       0.41134958       0.25304570 
           0.41296021       0.49312998       0.35107081 
           0.44745131       0.60602117       0.17957417 
           0.57338779       0.58859605       0.20476092 
           0.50450664       0.68446481       0.31762703 
           0.49704062       0.62985140       0.57992655 
           0.42040826       0.52970445       0.64399323 
           0.46910403       0.67775183       0.77970911 
           0.59186701       0.64424817       0.75726060 
           0.51466187       0.54519171       0.82158791 
           0.65018316       0.16192121       0.43082099 
           0.66105976       0.28394659       0.34649809 
           0.81995879       0.19144898       0.37472816 
           0.80783887       0.20757037       0.52199073 
           0.81868971       0.32735181       0.43512076 
           0.48744685       0.81492022       0.45465710 
           0.48243632       0.48490240       0.30810061 
           0.50341444       0.58776140       0.24033191 
           0.49399375       0.56342902       0.64369857 
           0.51891626       0.61037183       0.75740327 
           0.68038649       0.24690392       0.42769905 
           0.78813401       0.24316783       0.44076855 
   
  
  
           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 
  
 
 
  
          1        2        2 
         0.00000000       0.00000000       0.00000000 
         1.00000000       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 
          0.00000000       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.00000000       0.50000000       0.50000000 
  
  
          0.25000000 
          0.25000000 
          0.25000000 
          0.25000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
       48
       -1
       -1
        63.00000000
        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
   
   
         2
     F  
          0.00100000     -0.00800000     -0.01400000     -0.00900000      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      0.00000000      0.00000000      0.00000000
      0.10600000     -0.00100000      0.00200000      0.00200000      0.00000000      0.00000000      0.00000000
          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
           0.00000005
           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
   
  
  
       70
       60
       60
      140
      120
      120
    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      0.77000000
      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
  
  
        4
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000     16.00000000      1.00000000     12.01100000
         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
        44.80000000
         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  
  
 
 
        27 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    O    2
    O    2
    O    2
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    C    4
    C    4
    C    4
    C    4
    C    4
    C    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       3O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
      17H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       6C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
   
  
 
 
  
   
          14.00000000       0.00000000       0.00000000 
           0.00000000      12.00000000       0.00000000 
           0.00000000       0.00000000      12.00000000 
   
      2016.00000000 
   
           0.07142857       0.00000000       0.00000000 
           0.00000000       0.08333333       0.00000000 
           0.00000000       0.00000000       0.08333333 
   
  
  
          0.54943326       0.39693658       0.50546788 
          0.55753945       0.46673120       0.38721267 
          0.56060647       0.47720555       0.61559221 
          0.63947914       0.31088858       0.51674136 
          0.45431359       0.34047174       0.50728930 
          0.47689593       0.41134958       0.25304570 
          0.41296021       0.49312998       0.35107081 
          0.44745131       0.60602117       0.17957417 
          0.57338779       0.58859605       0.20476092 
          0.50450664       0.68446481       0.31762703 
          0.49704062       0.62985140       0.57992655 
          0.42040826       0.52970445       0.64399323 
          0.46910403       0.67775183       0.77970911 
          0.59186701       0.64424817       0.75726060 
          0.51466187       0.54519171       0.82158791 
          0.65018316       0.16192121       0.43082099 
          0.66105976       0.28394659       0.34649809 
          0.81995879       0.19144898       0.37472816 
          0.80783887       0.20757037       0.52199073 
          0.81868971       0.32735181       0.43512076 
          0.48744685       0.81492022       0.45465710 
          0.48243632       0.48490240       0.30810061 
          0.50341444       0.58776140       0.24033191 
          0.49399375       0.56342902       0.64369857 
          0.51891626       0.61037183       0.75740327 
          0.68038649       0.24690392       0.42769905 
          0.78813401       0.24316783       0.44076855 
  
 
 
  
       6.56    6.70
       7.13    7.28
   
          7.57899788 
       2872.83542511 
      -4710.55700371 
        191.70919118 
       1815.17968991 
      -1806.54976536 
         -0.01407509 
       -449.41203788 
       2494.75543287 
        415.52585491 
        415.53993000 
        415.53054660 
   
  
  
       8.54    8.54
       8.54    8.54
   
         -9.33588981 
         -9.34352563 
         -9.33843508 
   
  
  
       7.23    7.23
       7.23    7.24
   
       -146.16806710 
       -146.18322905 
       -146.17312108 
   
  
  
       7.16    7.16
       7.16    7.17
   
       -155.04733197 
       -155.06623120 
       -155.05363171 
   
  
  
       7.47    7.47
       7.53    7.54
   
       -155.26066692 
       -155.27954484 
       -155.26695956 
   
  
  
       5.84    5.85
       6.39    6.40
   
       -140.38097451 
       -140.39349226 
       -140.38514709 
   
  
  
       6.29    6.30
       6.80    6.81
   
       -141.14440138 
       -141.15811041 
       -141.14897105 
   
  
  
       6.00    6.00
       6.51    6.51
   
       -139.92693989 
       -139.94280742 
       -139.93222907 
   
  
  
       5.72    5.73
       6.23    6.23
   
       -141.14368204 
       -141.15957428 
       -141.14897945