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 
    
   
   
           0.54953744       0.39359809       0.50209738 
           0.55704311       0.46419896       0.38407077 
           0.56002811       0.47286647       0.61281374 
           0.64049273       0.30870119       0.51216466 
           0.45488493       0.33589662       0.50291973 
           0.46963985       0.40845856       0.25559087 
           0.41254018       0.49820532       0.35146847 
           0.44870301       0.61373227       0.17993798 
           0.57682484       0.60507180       0.22296544 
           0.50002452       0.74744623       0.37997222 
           0.49380833       0.62447487       0.57916804 
           0.41979647       0.52273917       0.64523724 
           0.46928200       0.67137528       0.77985048 
           0.59189710       0.64043894       0.75382021 
           0.51753741       0.53970524       0.82010343 
           0.65053516       0.15996286       0.42574544 
           0.66184607       0.28221047       0.34171236 
           0.82053498       0.18882171       0.36983848 
           0.80829976       0.20463650       0.51708986 
           0.81964642       0.32462481       0.43055632 
           0.49234319       0.80526778       0.43592635 
           0.48101394       0.48440204       0.30709247 
           0.50368349       0.58103614       0.23500883 
           0.49282934       0.55795462       0.64284237 
           0.51951452       0.60503568       0.75593259 
           0.68103570       0.24482734       0.42281448 
           0.78879145       0.24054937       0.43593703 
   
  
  
           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 
   
  
  
          0.54953744       0.39359809       0.50209738 
          0.55704311       0.46419896       0.38407077 
          0.56002811       0.47286647       0.61281374 
          0.64049273       0.30870119       0.51216466 
          0.45488493       0.33589662       0.50291973 
          0.46963985       0.40845856       0.25559087 
          0.41254018       0.49820532       0.35146847 
          0.44870301       0.61373227       0.17993798 
          0.57682484       0.60507180       0.22296544 
          0.50002452       0.74744623       0.37997222 
          0.49380833       0.62447487       0.57916804 
          0.41979647       0.52273917       0.64523724 
          0.46928200       0.67137528       0.77985048 
          0.59189710       0.64043894       0.75382021 
          0.51753741       0.53970524       0.82010343 
          0.65053516       0.15996286       0.42574544 
          0.66184607       0.28221047       0.34171236 
          0.82053498       0.18882171       0.36983848 
          0.80829976       0.20463650       0.51708986 
          0.81964642       0.32462481       0.43055632 
          0.49234319       0.80526778       0.43592635 
          0.48101394       0.48440204       0.30709247 
          0.50368349       0.58103614       0.23500883 
          0.49282934       0.55795462       0.64284237 
          0.51951452       0.60503568       0.75593259 
          0.68103570       0.24482734       0.42281448 
          0.78879145       0.24054937       0.43593703 
  
 
 
  
       6.67    6.75
       7.17    7.25
   
          7.57899788 
       2850.15097819 
      -4687.48005929 
        191.60399567 
       1815.17968991 
      -1806.54976536 
         -0.02101435 
       -456.34948245 
       2494.75543287 
        408.86877308 
        408.88978743 
        408.87577786 
   
  
  
       8.54    8.55
       8.54    8.55
   
        -10.75168726 
        -10.75759614 
        -10.75365688 
   
  
  
       7.13    7.14
       7.14    7.14
   
       -146.81062568 
       -146.82293558 
       -146.81472898 
   
  
  
       7.20    7.20
       7.20    7.21
   
       -155.74993249 
       -155.76459034 
       -155.75481844 
   
  
  
       7.41    7.41
       7.47    7.47
   
       -155.97599828 
       -155.99048733 
       -155.98082796 
   
  
  
       6.51    6.52
       7.04    7.05
   
       -144.45268155 
       -144.46552174 
       -144.45696162 
   
  
  
       6.35    6.35
       6.86    6.87
   
       -142.21601564 
       -142.22937345 
       -142.22046824 
   
  
  
       6.16    6.17
       6.69    6.70
   
       -142.03297174 
       -142.04777113 
       -142.03790487 
   
  
  
       6.38    6.39
       6.90    6.92
   
       -142.03003481 
       -142.04418708 
       -142.03475223