MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 31 
  16:29:01 
 
 
  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
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
            7.66310000       0.00000000       0.00000000 
            0.00000000      19.66310000       0.00000000 
            0.00000000       0.00000000      10.83726000 
    
       1632.96160543 
    
            0.13049549       0.00000000       0.00000000 
            0.00000000       0.05085668       0.00000000 
            0.00000000       0.00000000       0.09227425 
    
   
   
           0.92851648       0.52927806       0.10909986 
           0.85402090       0.23340955       0.42838601 
           0.13555370       0.44882512       0.19500736 
           0.09765304       0.28267140       0.33229326 
           0.81810617       0.33530203       0.02554527 
           0.95736509       0.42227829       0.51750468 
           0.08177680       0.33424601       0.13643679 
           0.19920245       0.40733474       0.38956236 
           0.82933805       0.54618830       0.51766946 
           0.77192447       0.24533317       0.88372213 
           0.05830971       0.51208308       0.65117482 
           0.01592678       0.20593469       0.76541448 
           0.90338068       0.31108810       0.59281213 
           0.86569393       0.44612533       0.95452017 
           0.13811008       0.32406085       0.73699299 
           0.09863847       0.43603959       0.81731023 
           0.42108710       0.46235914       0.12089199 
           0.36709615       0.29314072       0.42123860 
           0.68760754       0.48448116       0.20857850 
           0.64686145       0.31353699       0.34077288 
           0.32649430       0.32003090       0.00952887 
           0.43646661       0.43720012       0.52180958 
           0.56303511       0.34852941       0.14193923 
           0.69326584       0.42972922       0.40014075 
           0.31730697       0.55360998       0.55049219 
           0.27677991       0.23304180       0.86643165 
           0.59996219       0.51798193       0.65434985 
           0.53871725       0.21122859       0.75111236 
           0.39902761       0.32735225       0.62572143 
           0.36934761       0.42885746       0.91814693 
           0.67346348       0.32790140       0.72890539 
           0.63301705       0.43832395       0.81419205 
           0.65985675       0.68586791       0.62949135 
           0.64051785       0.69568248       0.56043023 
           0.45203262       0.57961835       0.67426640 
   
  
  
           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 
          28 
          29 
          30 
          31 
          32 
          33 
          34 
          35 
  
 
 
  
          2        1        2 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       1.00000000       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       0.00000000       0.50000000 
          0.50000000       0.00000000       0.50000000 
  
  
          0.25000000 
          0.25000000 
          0.25000000 
          0.25000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       605.39200000
         0.00001000
       38
       10
      104
       -1
       -1
       136.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         2
     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      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
           0.00000002
           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
   
  
  
       40
       96
       54
       80
      192
      108
    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
      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
  
  
        1
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000      1.00000000     16.00000000
         0.00000000      0.00000000      0.00000000
         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
        27.99362752
         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  
  
 
 
        35 
         3 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    H    2
    H    2
    O    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      32Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       2H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       1O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
           7.66310000       0.00000000       0.00000000 
           0.00000000      19.66310000       0.00000000 
           0.00000000       0.00000000      10.83726000 
   
      1632.96160543 
   
           0.13049549       0.00000000       0.00000000 
           0.00000000       0.05085668       0.00000000 
           0.00000000       0.00000000       0.09227425 
   
  
  
          0.92851648       0.52927806       0.10909986 
          0.85402090       0.23340955       0.42838601 
          0.13555370       0.44882512       0.19500736 
          0.09765304       0.28267140       0.33229326 
          0.81810617       0.33530203       0.02554527 
          0.95736509       0.42227829       0.51750468 
          0.08177680       0.33424601       0.13643679 
          0.19920245       0.40733474       0.38956236 
          0.82933805       0.54618830       0.51766946 
          0.77192447       0.24533317       0.88372213 
          0.05830971       0.51208308       0.65117482 
          0.01592678       0.20593469       0.76541448 
          0.90338068       0.31108810       0.59281213 
          0.86569393       0.44612533       0.95452017 
          0.13811008       0.32406085       0.73699299 
          0.09863847       0.43603959       0.81731023 
          0.42108710       0.46235914       0.12089199 
          0.36709615       0.29314072       0.42123860 
          0.68760754       0.48448116       0.20857850 
          0.64686145       0.31353699       0.34077288 
          0.32649430       0.32003090       0.00952887 
          0.43646661       0.43720012       0.52180958 
          0.56303511       0.34852941       0.14193923 
          0.69326584       0.42972922       0.40014075 
          0.31730697       0.55360998       0.55049219 
          0.27677991       0.23304180       0.86643165 
          0.59996219       0.51798193       0.65434985 
          0.53871725       0.21122859       0.75111236 
          0.39902761       0.32735225       0.62572143 
          0.36934761       0.42885746       0.91814693 
          0.67346348       0.32790140       0.72890539 
          0.63301705       0.43832395       0.81419205 
          0.65985675       0.68586791       0.62949135 
          0.64051785       0.69568248       0.56043023 
          0.45203262       0.57961835       0.67426640 
  
 
 
  
      14.80   14.92
      15.49   15.60
   
         24.76344702 
       9048.47312569 
     -12330.69582072 
       -264.11293277 
       3167.08814863 
      -2605.71786812 
          0.00852983 
       -186.04344798 
       3755.32434067 
        609.08752225 
        609.07899242 
        609.08467897 
   
  
  
      18.35   18.35
      18.35   18.35
   
        -87.28282274 
        -87.25804469 
        -87.27456339 
   
  
  
      17.68   17.67
      17.68   17.67
   
       -162.71023615 
       -162.68522456 
       -162.70189896 
   
  
  
      18.44   18.43
      18.44   18.44
   
       -165.77254499 
       -165.74511426 
       -165.76340141 
   
  
  
      18.90   18.90
      19.04   19.04
   
       -165.91229318 
       -165.88471337 
       -165.90309991 
   
  
  
      15.75   15.75
      16.54   16.54
   
       -145.99078863 
       -145.95409086 
       -145.97855604 
   
  
  
      19.23   19.22
      20.00   20.00
   
      -4102.92000128 
      -4102.91467399 
      -4102.91822552 
   
  
  
      17.20   17.20
      18.04   18.04
   
       -122.40203452 
       -122.42581360 
       -122.40996088 
   
  
  
      16.94   16.93
      17.71   17.71
   
       -136.23302758 
       -136.20811942 
       -136.22472486 
   
  
  
      16.65   16.65
      17.43   17.43
   
       -144.61900241 
       -144.59594572 
       -144.61131684