MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 23 
  14:17:44 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      95
       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
 
 
  
   
    
           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 
    
   
   
           0.35851340       0.49198751       0.49240029 
           0.35364375       0.56121681       0.40838262 
           0.43722088       0.50302592       0.52258596 
           0.33523154       0.39016528       0.46807445 
           0.30919840       0.51744299       0.57569780 
           0.29229670       0.58038517       0.36088526 
           0.47763866       0.46361729       0.58473347 
           0.36520749       0.33829766       0.39769387 
           0.31369116       0.59943187       0.62513388 
           0.27578457       0.52155420       0.32278079 
           0.25219832       0.60018279       0.40726442 
           0.30225197       0.63573216       0.31439869 
           0.45979989       0.39334287       0.59582247 
           0.56232013       0.49689049       0.55498179 
           0.49428775       0.49951778       0.63900742 
           0.33880813       0.27407006       0.39483377 
           0.36042827       0.37231423       0.33281240 
           0.41866075       0.32632376       0.41134334 
           0.36153649       0.60397262       0.66131825 
           0.30876326       0.65783263       0.58104945 
           0.27252343       0.59961453       0.67349960 
           0.66474737       0.66729464       0.53853343 
   
  
  
           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
       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  
   
   
        95
        -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
   
  
  
       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
  
  
        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
  
  
        2
        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
       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 
         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                   
   
  
 
 
  
   
          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 
   
  
  
          0.35851340       0.49198751       0.49240029 
          0.35364375       0.56121681       0.40838262 
          0.43722088       0.50302592       0.52258596 
          0.33523154       0.39016528       0.46807445 
          0.30919840       0.51744299       0.57569780 
          0.29229670       0.58038517       0.36088526 
          0.47763866       0.46361729       0.58473347 
          0.36520749       0.33829766       0.39769387 
          0.31369116       0.59943187       0.62513388 
          0.27578457       0.52155420       0.32278079 
          0.25219832       0.60018279       0.40726442 
          0.30225197       0.63573216       0.31439869 
          0.45979989       0.39334287       0.59582247 
          0.56232013       0.49689049       0.55498179 
          0.49428775       0.49951778       0.63900742 
          0.33880813       0.27407006       0.39483377 
          0.36042827       0.37231423       0.33281240 
          0.41866075       0.32632376       0.41134334 
          0.36153649       0.60397262       0.66131825 
          0.30876326       0.65783263       0.58104945 
          0.27252343       0.59961453       0.67349960 
          0.66474737       0.66729464       0.53853343 
  
 
 
  
       0.97    1.14
       2.59    2.76
   
          2.72167375 
       3940.60560431 
      -5881.58527144 
        183.59677808 
       1936.15224937 
      -1928.14668463 
          0.01574565 
       -445.47807651 
       2582.84965050 
        390.73166907 
        390.71592342 
        390.72642052 
   
  
  
       1.44    1.45
       1.44    1.45
   
         85.11382790 
         85.14791735 
         85.12519105 
   
  
  
       1.24    1.25
       1.24    1.25
   
        -86.77418420 
        -86.71777167 
        -86.75538002 
   
  
  
       1.13    1.13
       1.13    1.13
   
       -122.94320227 
       -122.88678331 
       -122.92439595 
   
  
  
       1.23    1.23
       1.36    1.36
   
       -123.99216614 
       -123.93574718 
       -123.97335982 
   
  
  
       0.73    0.80
       2.47    2.60
   
       -114.75452164 
       -114.69810268 
       -114.73571532 
   
  
  
       1.00    1.14
       2.95    3.10
   
       -113.35467616 
       -113.29853425 
       -113.33596219 
   
  
  
       0.84    0.92
       2.94    3.04
   
       -112.98787899 
       -112.93717639 
       -112.97097812 
   
  
  
       0.75    0.86
       2.73    2.85
   
       -112.91999498 
       -112.86428068 
       -112.90142354 
   
  
  
       0.85    0.91
       2.99    3.13
   
       -112.90168882 
       -112.84823804 
       -112.88387190 
   
  
  
       0.81    0.85
       3.08    3.22
   
       -112.89766660 
       -112.84282975 
       -112.87938765