MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 19 
  01:54:33 
 
 
  No title
       0
  Normal
  Damped
   F  
       1
       2
       1
      95
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.73000000      0.77000000      0.32000000      0.75000000
  Auto
        0.40000000
       1
        0.20000000
       1
   T  
   F  
        0.20000000
   T  
       1
       1
       1
       1
       4
  Normal
 
 
  
   
    
           20.00000000       0.00000000       0.00000000 
            0.00000000      15.00000000       0.00000000 
            0.00000000       0.00000000      15.00000000 
    
       4500.00000000 
    
            0.05000000       0.00000000       0.00000000 
            0.00000000       0.06666667       0.00000000 
            0.00000000       0.00000000       0.06666667 
    
   
   
           0.42991413       0.42697436       0.47855653 
           0.47891985       0.45040328       0.56646201 
           0.36088165       0.36288469       0.47622693 
           0.44343226       0.49836881       0.37256726 
           0.35418407       0.50517526       0.59972003 
           0.37158431       0.27133265       0.49792168 
           0.34316078       0.53085478       0.51001450 
           0.42845522       0.46194879       0.31409760 
           0.42086700       0.56352434       0.36431827 
           0.49629936       0.50806140       0.36344422 
           0.36733254       0.43773414       0.62217168 
           0.50747195       0.39823347       0.58719808 
           0.46995107       0.61274452       0.54020424 
           0.33067678       0.22843801       0.47645424 
           0.41735588       0.25205447       0.46368893 
           0.37530916       0.26433049       0.57122215 
           0.33496096       0.60120384       0.50010341 
           0.33388057       0.49496160       0.44596310 
           0.31459797       0.46182911       0.54317184 
           0.50586124       0.63641721       0.44378979 
           0.55001163       0.63913107       0.53421087 
           0.50399730       0.65338542       0.50865643 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
  
 
 
  
          1        1        1 
         0.00000000       0.00000000       0.00000000 
         1.00000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       53
       10
       38
       -1
       -1
        51.00000000
        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
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        95
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000007
           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
   
  
  
       98
       80
       80
      196
      160
      160
    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
  
  
        3
         0.00001000
  
  
        0
         1.11000000      0.73000000      0.77000000      0.32000000      0.75000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    T  
    F  
    F  
    F  
    F  
    F  
    F  
    F  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
        2
        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
    T  
   normal
    F  
    F  
    F  
    F  
    F  
        -1.00000000
        0
        0
         0.25000000
        -1.00000000
         0.00000000
         0.75000000
         0.75000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        4
        1
    F  
         0.20000000
         0.20000000
        1
  
  
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
       122.72727273
         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
       95
        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 
         5 
  
   ion
   element
   atomtype
   
    Si   1
    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                  
       2O      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                   
   
  
 
 
  
   
          20.00000000       0.00000000       0.00000000 
           0.00000000      15.00000000       0.00000000 
           0.00000000       0.00000000      15.00000000 
   
      4500.00000000 
   
           0.05000000       0.00000000       0.00000000 
           0.00000000       0.06666667       0.00000000 
           0.00000000       0.00000000       0.06666667 
   
  
  
          0.42991413       0.42697436       0.47855653 
          0.47891985       0.45040328       0.56646201 
          0.36088165       0.36288469       0.47622693 
          0.44343226       0.49836881       0.37256726 
          0.35418407       0.50517526       0.59972003 
          0.37158431       0.27133265       0.49792168 
          0.34316078       0.53085478       0.51001450 
          0.42845522       0.46194879       0.31409760 
          0.42086700       0.56352434       0.36431827 
          0.49629936       0.50806140       0.36344422 
          0.36733254       0.43773414       0.62217168 
          0.50747195       0.39823347       0.58719808 
          0.46995107       0.61274452       0.54020424 
          0.33067678       0.22843801       0.47645424 
          0.41735588       0.25205447       0.46368893 
          0.37530916       0.26433049       0.57122215 
          0.33496096       0.60120384       0.50010341 
          0.33388057       0.49496160       0.44596310 
          0.31459797       0.46182911       0.54317184 
          0.50586124       0.63641721       0.44378979 
          0.55001163       0.63913107       0.53421087 
          0.50399730       0.65338542       0.50865643 
  
 
 
  
       2.28    2.37
   
          2.18207684 
       3247.05004386 
      -4677.85971424 
        150.84895770 
       1450.12005463 
      -1743.20965345 
          0.00556401 
        124.94650241 
       1971.76937252 
        525.85320428 
        525.84764026 
        525.85134960 
   
  
  
       1.23    1.24
   
        166.18414318 
        166.24705438 
        166.20511358 
   
  
  
       1.25    1.25
   
       -207.71882285 
       -207.67564127 
       -207.70442899 
   
  
  
       1.26    1.26
   
       -394.55607920 
       -394.49977270 
       -394.53731037 
   
  
  
      15.05   15.26
   
       -127.19229164 
       -127.13587269 
       -127.17348532 
   
  
  
       6.91    6.98
   
        -97.34891330 
        -97.29249434 
        -97.33010698 
   
  
  
       7.69    7.76
   
       -119.52385021 
       -119.46743126 
       -119.50504389 
   
  
  
       7.58    7.65
   
       -124.49980242 
       -124.44338346 
       -124.48099610 
   
  
  
       8.17    8.28
   
       -126.64169263 
       -126.58527367 
       -126.62288631 
   
  
  
       7.49    7.54
   
       -127.64021628 
       -127.58379732 
       -127.62140996 
   
  
  
       7.23    7.30
   
       -128.13406537 
       -128.07764641 
       -128.11525905 
   
  
  
       6.89    6.93
   
       -128.36283070 
       -128.30641174 
       -128.34402438 
   
  
  
       6.92    6.96
   
       -128.47001712 
       -128.41359816 
       -128.45121080 
   
  
  
       6.75    6.83
   
       -128.51992302 
       -128.46350406 
       -128.50111670 
   
  
  
       7.04    7.10
   
       -128.54865717 
       -128.49223821 
       -128.52985085 
   
  
  
       6.80    6.84
   
       -128.56253104 
       -128.50611208 
       -128.54372472 
   
  
  
       7.10    7.18
   
       -128.57017549 
       -128.51375653 
       -128.55136917 
   
  
  
       6.74    6.78
   
       -128.57420713 
       -128.51778817 
       -128.55540081 
   
  
  
       6.75    6.82
   
       -128.57645102 
       -128.52003206 
       -128.55764470 
   
  
  
       6.80    6.92
   
       -128.57765370 
       -128.52123474 
       -128.55884738 
   
  
  
       6.65    6.71
   
       -128.57828438 
       -128.52186542 
       -128.55947806 
   
  
  
       6.30    6.33
   
       -128.57860311 
       -128.52218415 
       -128.55979679 
   
  
  
       6.30    6.35
   
       -128.57876439 
       -128.52234543 
       -128.55995807