MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 08 31 
  21:06:51 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       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
 
 
  
   
    
            9.98131272       0.00000000       0.00000000 
            0.00000000       9.71181111       0.00000000 
            0.00000000       0.00000000       9.73719951 
    
        943.89124544 
    
            0.10018722       0.00000000       0.00000000 
            0.00000000       0.10296741       0.00000000 
            0.00000000       0.00000000       0.10269893 
    
   
   
           0.53721087       0.58301107       0.49581698 
           0.65851857       0.76003889       0.26391833 
           0.55844401       0.41767667       0.54849770 
           0.45988566       0.53366264       0.35043787 
           0.48213643       0.65519383       0.63165499 
           0.47283213       0.87418417       0.47694422 
           0.57578041       0.87851845       0.57639760 
           0.63310668       0.69878282       0.36465404 
           0.35572297       0.86391877       0.41208831 
           0.65247740       0.94597213       0.58620823 
           0.46063591       0.92730294       0.60602739 
           0.65973651       0.64320544       0.04953669 
           0.53009924       0.76367430       0.64345159 
           0.73874515       0.67909968       0.52288926 
           0.65827881       0.63171661       0.97412930 
           0.82683991       0.42358327       0.37332492 
           0.87652665       0.38691559       0.33045129 
           0.46220795       0.40311941       0.56084508 
           0.25665341       0.85692320       0.44381929 
           0.07745188       0.61018818       0.64385530 
           0.11400547       0.65411722       0.59649825 
           0.49107478       0.43895989       0.36013946 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
  
 
 
  
          2        2        2 
         0.00000000       0.00000000       0.00000000 
         0.50000000       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 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.50000000       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.50000000       0.00000000       0.50000000 
          0.00000000       0.50000000       0.50000000 
          0.50000000       0.50000000       0.50000000 
  
  
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
  
 
 
  
   No title
    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  
   
   
        60
        -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
   
  
  
       50
       48
       48
      100
       96
       96
    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
  
  
        4
        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
        25.74248851
         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
       60
        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                   
   
  
 
 
  
   
           9.98131272       0.00000000       0.00000000 
           0.00000000       9.71181111       0.00000000 
           0.00000000       0.00000000       9.73719951 
   
       943.89124544 
   
           0.10018722       0.00000000       0.00000000 
           0.00000000       0.10296741       0.00000000 
           0.00000000       0.00000000       0.10269893 
   
  
  
          0.53721087       0.58301107       0.49581698 
          0.65851857       0.76003889       0.26391833 
          0.55844401       0.41767667       0.54849770 
          0.45988566       0.53366264       0.35043787 
          0.48213643       0.65519383       0.63165499 
          0.47283213       0.87418417       0.47694422 
          0.57578041       0.87851845       0.57639760 
          0.63310668       0.69878282       0.36465404 
          0.35572297       0.86391877       0.41208831 
          0.65247740       0.94597213       0.58620823 
          0.46063591       0.92730294       0.60602739 
          0.65973651       0.64320544       0.04953669 
          0.53009924       0.76367430       0.64345159 
          0.73874515       0.67909968       0.52288926 
          0.65827881       0.63171661       0.97412930 
          0.82683991       0.42358327       0.37332492 
          0.87652665       0.38691559       0.33045129 
          0.46220795       0.40311941       0.56084508 
          0.25665341       0.85692320       0.44381929 
          0.07745188       0.61018818       0.64385530 
          0.11400547       0.65411722       0.59649825 
          0.49107478       0.43895989       0.36013946 
  
 
 
  
       4.58    4.66
       4.68    4.75
   
         12.97557524 
       1341.99263306 
      -3365.00669142 
        181.78666718 
       1936.15224937 
      -1928.14668463 
          0.01378297 
       -347.15291239 
       2582.84965050 
        415.46426988 
        415.45048690 
        415.45967555 
   
  
  
       5.92    5.92
       5.92    5.92
   
        -10.73894040 
        -10.72388529 
        -10.73392203 
   
  
  
       5.04    5.04
       5.04    5.04
   
       -114.02717831 
       -113.97655876 
       -114.01030513 
   
  
  
       5.29    5.30
       5.29    5.30
   
       -118.00772800 
       -117.95132887 
       -117.98892829 
   
  
  
       5.22    5.22
       5.24    5.25
   
       -118.07952398 
       -118.02310628 
       -118.06071808 
   
  
  
       4.70    4.70
       4.82    4.82
   
       -107.72974415 
       -107.67332595 
       -107.71093808 
   
  
  
       5.11    5.12
       5.23    5.24
   
       -106.53988026 
       -106.48346694 
       -106.52107582 
   
  
  
       5.21    5.22
       5.33    5.34
   
       -106.06178913 
       -106.00537091 
       -106.04298306 
   
  
  
       5.25    5.26
       5.38    5.39
   
       -105.98622303 
       -105.92980916 
       -105.96741841 
   
  
  
       5.21    5.22
       5.33    5.34
   
       -105.97795457 
       -105.92153925 
       -105.95914946