MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2026 01 04 
  17:19:01 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.32000000      0.73000000      0.77000000
        2.00000000
        0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00400000      0.00400000      0.00700000
      1.30200000      0.00000000      0.00000000      0.00000000      0.00100000      0.00000000      0.00000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           12.00000000       0.00000000       0.00000000 
            0.00000000      12.00000000       0.00000000 
            0.00000000       0.00000000      12.00000000 
    
       1728.00000000 
    
            0.08333333       0.00000000       0.00000000 
            0.00000000       0.08333333       0.00000000 
            0.00000000       0.00000000       0.08333333 
    
   
   
           0.68312758       0.64121686       0.47323433 
           0.76856820       0.78985797       0.34689305 
           0.70032961       0.68760585       0.27146738 
           0.62250737       0.78906458       0.34239223 
           0.70711539       0.83412673       0.98166267 
           0.83293288       0.78686842       0.06248908 
           0.72552268       0.87695520       0.13262054 
           0.75952790       0.37168663       0.36425616 
           0.83526752       0.49768152       0.34972125 
           0.92798705       0.36955325       0.48652694 
           0.80782020       0.36432966       0.57030209 
           0.88257036       0.49194714       0.55432791 
           0.50606588       0.59240486       0.64388888 
           0.30037751       0.63779965       0.63688412 
           0.31771927       0.69142811       0.49567966 
           0.36456638       0.76965459       0.61343077 
           0.44531703       0.44145553       0.46803927 
           0.72949412       0.68079664       0.58821691 
           0.68619785       0.50953552       0.43424213 
           0.52445066       0.64935186       0.48432875 
           0.38146595       0.43072805       0.51864101 
           0.69485139       0.73545759       0.34824091 
           0.75434255       0.83200907       0.05915309 
           0.78559191       0.44762973       0.40857973 
           0.85349521       0.41701473       0.51073234 
           0.46674448       0.63194278       0.56936893 
           0.35456590       0.68383207       0.57924411 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
          23 
          24 
          25 
          26 
          27 
  
 
 
  
          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
       52
       -1
       -1
        68.00000000
        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
   
   
         2
     F  
          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      0.00000000      0.00000000      0.00000000      0.00000000      0.00400000      0.00400000      0.00700000
      1.30200000      0.00000000      0.00000000      0.00000000      0.00100000      0.00000000      0.00000000
          2.00000000
     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
           0.00000005
           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
   
  
  
       60
       60
       60
      120
      120
      120
    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      0.32000000      0.73000000      0.77000000
      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      1.00000000     16.00000000     12.01100000
         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
        38.40000000
         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  
  
 
 
        27 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    O    3
    O    3
    O    3
    O    3
    C    4
    C    4
    C    4
    C    4
    C    4
    C    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
      16H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       4O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       6C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
   
  
 
 
  
   
          12.00000000       0.00000000       0.00000000 
           0.00000000      12.00000000       0.00000000 
           0.00000000       0.00000000      12.00000000 
   
      1728.00000000 
   
           0.08333333       0.00000000       0.00000000 
           0.00000000       0.08333333       0.00000000 
           0.00000000       0.00000000       0.08333333 
   
  
  
          0.68312758       0.64121686       0.47323433 
          0.76856820       0.78985797       0.34689305 
          0.70032961       0.68760585       0.27146738 
          0.62250737       0.78906458       0.34239223 
          0.70711539       0.83412673       0.98166267 
          0.83293288       0.78686842       0.06248908 
          0.72552268       0.87695520       0.13262054 
          0.75952790       0.37168663       0.36425616 
          0.83526752       0.49768152       0.34972125 
          0.92798705       0.36955325       0.48652694 
          0.80782020       0.36432966       0.57030209 
          0.88257036       0.49194714       0.55432791 
          0.50606588       0.59240486       0.64388888 
          0.30037751       0.63779965       0.63688412 
          0.31771927       0.69142811       0.49567966 
          0.36456638       0.76965459       0.61343077 
          0.44531703       0.44145553       0.46803927 
          0.72949412       0.68079664       0.58821691 
          0.68619785       0.50953552       0.43424213 
          0.52445066       0.64935186       0.48432875 
          0.38146595       0.43072805       0.51864101 
          0.69485139       0.73545759       0.34824091 
          0.75434255       0.83200907       0.05915309 
          0.78559191       0.44762973       0.40857973 
          0.85349521       0.41701473       0.51073234 
          0.46674448       0.63194278       0.56936893 
          0.35456590       0.68383207       0.57924411 
  
 
 
  
      14.44   14.60
      14.90   15.06
   
         10.35940808 
       2303.91679578 
      -4519.96190178 
        215.21468102 
       2159.35481182 
      -2152.50641226 
         -0.00062196 
       -459.34595941 
       2914.53999624 
        471.57079752 
        471.57141948 
        471.57100484 
   
  
  
      18.19   18.19
      18.19   18.20
   
        -10.79336135 
        -10.79090007 
        -10.79254092 
   
  
  
      15.50   15.51
      15.50   15.51
   
       -150.90338058 
       -150.87142274 
       -150.89272797 
   
  
  
      15.52   15.53
      15.53   15.53
   
       -158.26061518 
       -158.21755575 
       -158.24626204 
   
  
  
      16.49   16.50
      16.57   16.58
   
       -158.42044528 
       -158.37746329 
       -158.40611795 
   
  
  
      13.91   13.93
      14.39   14.40
   
       -144.05446921 
       -144.05314404 
       -144.05402749 
   
  
  
      13.83   13.85
      14.32   14.34
   
       -141.61553396 
       -141.63651816 
       -141.62252870 
   
  
  
      14.93   14.95
      15.50   15.53
   
       -142.03872659 
       -142.05124131 
       -142.04289816 
   
  
  
      14.58   14.60
      15.05   15.08
   
       -142.43211240 
       -142.46085801 
       -142.44169427 
   
  
  
      15.09   15.11
      15.55   15.57
   
       -142.81325876 
       -142.81410634 
       -142.81354129 
   
  
  
      13.97   13.99
      14.45   14.47
   
       -142.42714581 
       -142.39131580 
       -142.41520248 
   
  
  
      14.41   14.42
      14.90   14.91
   
       -142.45606980 
       -142.46761115 
       -142.45991692 
   
  
  
      13.79   13.80
      14.26   14.28
   
       -142.48716274 
       -142.47515136 
       -142.48315895