MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 05 17 
  23:13:35 
 
 
  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
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           15.00000000       0.00000000       0.00000000 
            0.00000000      10.00000000       0.00000000 
            0.00000000       0.00000000      10.00000000 
    
       1500.00000000 
    
            0.06666667       0.00000000       0.00000000 
            0.00000000       0.10000000       0.00000000 
            0.00000000       0.00000000       0.10000000 
    
   
   
           0.17750182       0.57230158       0.73151204 
           0.38477931       0.58284618       0.67293569 
           0.28699499       0.64078639       0.75917198 
           0.39254701       0.64847093       0.49793038 
           0.47908174       0.64659959       0.77807509 
           0.17571567       0.38583520       0.74845811 
           0.12576126       0.63703608       0.57383989 
           0.13187354       0.63417305       0.84883576 
           0.45891121       0.62539278       0.45578670 
           0.38426363       0.75777387       0.49634237 
           0.34197821       0.60458570       0.43158944 
           0.48050544       0.75643276       0.78158709 
           0.47491984       0.60971602       0.88144882 
           0.10616953       0.35038492       0.75592682 
           0.21058548       0.35440049       0.83997383 
           0.20712476       0.33444772       0.66352362 
           0.15767110       0.59812368       0.48294801 
           0.12939265       0.74683712       0.57085072 
           0.05457581       0.60880674       0.57045191 
           0.29301461       0.71366718       0.83982352 
           0.54293663       0.61232227       0.73535448 
           0.38404571       0.43353811       0.67525566 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
  
 
 
  
          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
       36
       -1
       -1
        45.00000000
        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  
   
   
       200
        -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
   
  
  
       80
       50
       50
      160
      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
      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
        40.90909091
         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  
  
 
 
        22 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    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
    H    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       1O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      15H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          15.00000000       0.00000000       0.00000000 
           0.00000000      10.00000000       0.00000000 
           0.00000000       0.00000000      10.00000000 
   
      1500.00000000 
   
           0.06666667       0.00000000       0.00000000 
           0.00000000       0.10000000       0.00000000 
           0.00000000       0.00000000       0.10000000 
   
  
  
          0.17750182       0.57230158       0.73151204 
          0.38477931       0.58284618       0.67293569 
          0.28699499       0.64078639       0.75917198 
          0.39254701       0.64847093       0.49793038 
          0.47908174       0.64659959       0.77807509 
          0.17571567       0.38583520       0.74845811 
          0.12576126       0.63703608       0.57383989 
          0.13187354       0.63417305       0.84883576 
          0.45891121       0.62539278       0.45578670 
          0.38426363       0.75777387       0.49634237 
          0.34197821       0.60458570       0.43158944 
          0.48050544       0.75643276       0.78158709 
          0.47491984       0.60971602       0.88144882 
          0.10616953       0.35038492       0.75592682 
          0.21058548       0.35440049       0.83997383 
          0.20712476       0.33444772       0.66352362 
          0.15767110       0.59812368       0.48294801 
          0.12939265       0.74683712       0.57085072 
          0.05457581       0.60880674       0.57045191 
          0.29301461       0.71366718       0.83982352 
          0.54293663       0.61232227       0.73535448 
          0.38404571       0.43353811       0.67525566 
  
  
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
  
  
         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
       0.60    0.62
       0.77    0.79
   
          4.76039610 
       1450.39202641 
      -2433.42891552 
         95.72135367 
        988.89567318 
       -957.91857019 
         -0.01180845 
       -300.68446666 
       1414.08307395 
        261.80876248 
        261.82057093 
        261.81269863 
   
  
  
       0.69    0.69
       0.69    0.70
   
        -40.63396818 
        -40.64787949 
        -40.63860528 
   
  
  
       0.65    0.65
       0.65    0.66
   
       -117.12969183 
       -117.08063268 
       -117.11333878 
   
  
  
       0.65    0.65
       0.65    0.65
   
       -122.15524610 
       -122.09885195 
       -122.13644805 
   
  
  
       0.58    0.58
       0.61    0.61
   
       -122.32404763 
       -122.26764526 
       -122.30524684 
   
  
  
       0.43    0.44
       0.64    0.64
   
       -110.01339709 
       -109.95705235 
       -109.99461551 
   
  
  
       0.46    0.46
       0.65    0.65
   
       -108.60177638 
       -108.54547911 
       -108.58301062 
   
  
  
       0.47    0.47
       0.67    0.67
   
       -108.16997205 
       -108.11390571 
       -108.15128327