MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 08 31 
  21:06:50 
 
 
  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
 
 
  
   
    
            9.98434309       0.00000000       0.00000000 
            0.00000000       9.75854444       0.00000000 
            0.00000000       0.00000000       9.77981580 
    
        952.87342612 
    
            0.10015681       0.00000000       0.00000000 
            0.00000000       0.10247430       0.00000000 
            0.00000000       0.00000000       0.10225141 
    
   
   
           0.51265638       0.51005744       0.48332268 
           0.64402368       0.69700130       0.28271255 
           0.12399851       0.14483786       0.10946546 
           0.38564950       0.54357530       0.39402808 
           0.53385212       0.58562728       0.63626180 
           0.43111827       0.96581060       0.50890255 
           0.53063653       0.01162928       0.59185315 
           0.66681110       0.63202924       0.38363671 
           0.34308181       0.92487832       0.43063558 
           0.63484072       0.00932162       0.55763156 
           0.50932630       0.04651688       0.69554266 
           0.66504276       0.62848637       0.03107623 
           0.50153869       0.67915556       0.65429999 
           0.76843481       0.64419957       0.43459791 
           0.67419828       0.58596763       0.96726483 
           0.85171302       0.36169429       0.38559769 
           0.88363463       0.35370488       0.31632446 
           0.77119643       0.75667764       0.84309483 
           0.26610462       0.89231161       0.36078256 
           0.10878093       0.63441217       0.63376136 
           0.18080378       0.65631201       0.63494360 
           0.55092793       0.36555832       0.47584985 
   
  
  
           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
        25.98745708
         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                   
   
  
 
 
  
   
           9.98434309       0.00000000       0.00000000 
           0.00000000       9.75854444       0.00000000 
           0.00000000       0.00000000       9.77981580 
   
       952.87342612 
   
           0.10015681       0.00000000       0.00000000 
           0.00000000       0.10247430       0.00000000 
           0.00000000       0.00000000       0.10225141 
   
  
  
          0.51265638       0.51005744       0.48332268 
          0.64402368       0.69700130       0.28271255 
          0.12399851       0.14483786       0.10946546 
          0.38564950       0.54357530       0.39402808 
          0.53385212       0.58562728       0.63626180 
          0.43111827       0.96581060       0.50890255 
          0.53063653       0.01162928       0.59185315 
          0.66681110       0.63202924       0.38363671 
          0.34308181       0.92487832       0.43063558 
          0.63484072       0.00932162       0.55763156 
          0.50932630       0.04651688       0.69554266 
          0.66504276       0.62848637       0.03107623 
          0.50153869       0.67915556       0.65429999 
          0.76843481       0.64419957       0.43459791 
          0.67419828       0.58596763       0.96726483 
          0.85171302       0.36169429       0.38559769 
          0.88363463       0.35370488       0.31632446 
          0.77119643       0.75667764       0.84309483 
          0.26610462       0.89231161       0.36078256 
          0.10878093       0.63441217       0.63376136 
          0.18080378       0.65631201       0.63494360 
          0.55092793       0.36555832       0.47584985 
  
 
 
  
       4.08    4.21
       4.18    4.31
   
         12.85326208 
        329.29869660 
      -2387.72004586 
        177.48283698 
       1936.15224937 
      -1928.14668463 
         -0.00640685 
       -335.07887943 
       2582.84965050 
        387.68467875 
        387.69108560 
        387.68681437 
   
  
  
       5.99    6.00
       6.00    6.00
   
        -12.63585879 
        -12.63895493 
        -12.63689084 
   
  
  
       5.05    5.05
       5.05    5.05
   
       -110.00460089 
       -109.96014273 
       -109.98978150 
   
  
  
       5.34    5.37
       5.35    5.37
   
       -113.64922452 
       -113.57538959 
       -113.62461288 
   
  
  
       5.19    5.21
       5.22    5.23
   
       -113.71655542 
       -113.64302940 
       -113.69204675 
   
  
  
       4.67    4.68
       4.79    4.80
   
       -130.25555959 
       -130.19915554 
       -130.23675824 
   
  
  
       4.74    4.75
       4.86    4.86
   
       -102.48777283 
       -102.46963140 
       -102.48172569 
   
  
  
       4.73    4.74
       4.85    4.86
   
       -103.81333507 
       -103.75395673 
       -103.79354229 
   
  
  
       4.87    4.88
       5.00    5.01
   
       -108.38830409 
       -108.33188873 
       -108.36949897 
   
  
  
       4.88    4.89
       5.00    5.01
   
       -104.31713909 
       -104.26072465 
       -104.29833427