MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 10 19 
  12:53:11 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.73000000      0.77000000      0.32000000      0.75000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           10.00000000       0.00000000       0.00000000 
            0.00000000      10.00000000       0.00000000 
            0.00000000       0.00000000      10.00000000 
    
       1000.00000000 
    
            0.10000000       0.00000000       0.00000000 
            0.00000000       0.10000000       0.00000000 
            0.00000000       0.00000000       0.10000000 
    
   
   
           0.63038778       0.59166629       0.49319778 
           0.68563907       0.73857702       0.44517790 
           0.68015056       0.57268114       0.64727905 
           0.68928356       0.46816598       0.40368942 
           0.46540172       0.58046446       0.47961529 
           0.65793318       0.80308046       0.32131482 
           0.70435648       0.67469435       0.74302933 
           0.82786831       0.43155588       0.40197481 
           0.36727287       0.66331793       0.54959460 
           0.67729827       0.91082442       0.33291966 
           0.55272318       0.78900941       0.29184008 
           0.72258620       0.76429220       0.24071766 
           0.61458481       0.69096841       0.80523362 
           0.73257663       0.76981147       0.69498963 
           0.78660999       0.64164418       0.80821573 
           0.89241609       0.51287633       0.36400645 
           0.84063555       0.34484046       0.33524723 
           0.86453786       0.40318748       0.50218303 
           0.36250451       0.63694167       0.65652449 
           0.26798658       0.64219668       0.50584736 
           0.39119066       0.77038025       0.53832692 
           0.31064887       0.30488929       0.60642201 
           0.36960262       0.41127256       0.49597416 
           0.28664656       0.35786574       0.52264295 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
          23 
          24 
  
 
 
  
          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 
          0.00000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.00000000 
          0.00000000       0.50000000       0.50000000 
          0.50000000       0.00000000       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
       45
       -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     -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      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  
           0.00000000
           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
       50
       50
      100
      100
      100
    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      0.75000000
      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  
        28.08500000     16.00000000     12.01100000      1.00000000     14.00100000
         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
        25.00000000
         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  
  
 
 
        24 
         5 
  
   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
    H    4
    N    5
   
  
  
   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                   
      14H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
   
  
 
 
  
   
          10.00000000       0.00000000       0.00000000 
           0.00000000      10.00000000       0.00000000 
           0.00000000       0.00000000      10.00000000 
   
      1000.00000000 
   
           0.10000000       0.00000000       0.00000000 
           0.00000000       0.10000000       0.00000000 
           0.00000000       0.00000000       0.10000000 
   
  
  
          0.63038778       0.59166629       0.49319778 
          0.68563907       0.73857702       0.44517790 
          0.68015056       0.57268114       0.64727905 
          0.68928356       0.46816598       0.40368942 
          0.46540172       0.58046446       0.47961529 
          0.65793318       0.80308046       0.32131482 
          0.70435648       0.67469435       0.74302933 
          0.82786831       0.43155588       0.40197481 
          0.36727287       0.66331793       0.54959460 
          0.67729827       0.91082442       0.33291966 
          0.55272318       0.78900941       0.29184008 
          0.72258620       0.76429220       0.24071766 
          0.61458481       0.69096841       0.80523362 
          0.73257663       0.76981147       0.69498963 
          0.78660999       0.64164418       0.80821573 
          0.89241609       0.51287633       0.36400645 
          0.84063555       0.34484046       0.33524723 
          0.86453786       0.40318748       0.50218303 
          0.36250451       0.63694167       0.65652449 
          0.26798658       0.64219668       0.50584736 
          0.39119066       0.77038025       0.53832692 
          0.31064887       0.30488929       0.60642201 
          0.36960262       0.41127256       0.49597416 
          0.28664656       0.35786574       0.52264295 
  
 
 
  
       1.15    1.23
       1.40    1.48
   
         15.04782365 
       1757.94271155 
      -3986.55788299 
        205.99736031 
       2143.21900841 
      -2136.41330556 
         -0.00682030 
       -375.66768712 
       2859.80328558 
        483.36449354 
        483.37131383 
        483.36676697 
   
  
  
       1.65    1.76
       1.65    1.76
   
        -17.50571789 
        -17.48395504 
        -17.49846361 
   
  
  
       2.31    2.44
       2.31    2.44
   
       -136.79856284 
       -136.74514993 
       -136.78075854 
   
  
  
       4.18    4.43
       4.18    4.43
   
       -141.61087597 
       -141.55445856 
       -141.59207016 
   
  
  
       6.42    6.46
       6.48    6.51
   
       -141.70598009 
       -141.64956237 
       -141.68717419 
   
  
  
       6.46    6.49
       6.70    6.72
   
       -130.88344848 
       -130.82703081 
       -130.86464259 
   
  
  
       6.83    6.85
       7.04    7.07
   
       -129.16074602 
       -129.10432881 
       -129.14194029 
   
  
  
       6.59    6.61
       6.81    6.83
   
       -128.71887047 
       -128.66245347 
       -128.70006480 
   
  
  
       6.65    6.68
       6.87    6.90
   
       -128.65762210 
       -128.60120597 
       -128.63881672 
   
  
  
       6.37    6.40
       6.63    6.66
   
       -128.64870875 
       -128.59229405 
       -128.62990385 
   
  
  
       5.94    5.96
       6.17    6.20
   
       -128.65208006 
       -128.59566401 
       -128.63327471 
   
  
  
       5.47    5.50
       5.69    5.71
   
       -128.65116075 
       -128.59474632 
       -128.63235594 
   
  
  
       5.93    5.96
       6.17    6.20
   
       -128.65588490 
       -128.59947433 
       -128.63708137 
   
  
  
       5.73    5.76
       5.95    5.98
   
       -128.66200714 
       -128.60559506 
       -128.64320311