MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 18 
  01:12:21 
 
 
  No title
       1
  Normal
  Damped
   F  
       1
       0
       1
      95
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.75000000      0.32000000      0.77000000      1.11000000      0.73000000
  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 
    
   
   
           0.83473581       0.37935030       0.58931201 
           0.84992459       0.41322424       0.64628383 
           0.87374349       0.39225750       0.54535505 
           0.14092814       0.52065588       0.36292522 
           0.19207736       0.61827574       0.37341159 
           0.21263077       0.53475386       0.29325172 
           0.09918298       0.55803588       0.65677216 
           0.14158479       0.64626432       0.60015428 
           0.09565779       0.56452720       0.53799937 
           0.41054848       0.44007232       0.29367173 
           0.40747221       0.34885702       0.37055775 
           0.33530316       0.41833098       0.35494297 
           0.51303728       0.27224361       0.57259113 
           0.52252521       0.35070357       0.48367665 
           0.53841718       0.38395573       0.59641393 
           0.23740707       0.69684703       0.50521101 
           0.29279238       0.67210717       0.59400857 
           0.32020193       0.66150403       0.48157625 
           0.43135204       0.62086041       0.55865511 
           0.43925283       0.55876932       0.65936810 
           0.50261218       0.55272560       0.57625639 
           0.31315060       0.45241187       0.64136542 
           0.29713762       0.38342081       0.54867483 
           0.31429774       0.45072359       0.56779039 
           0.19276256       0.54574758       0.36081269 
           0.12807564       0.57494913       0.59669312 
           0.39043236       0.41774278       0.35815104 
           0.50620799       0.34240635       0.55346785 
           0.27747059       0.65132309       0.52664118 
           0.44830458       0.55719367       0.58703819 
           0.40408798       0.46106779       0.53401309 
           0.25088048       0.53135851       0.52639098 
           0.23351341       0.49884800       0.42283707 
           0.18537815       0.51897268       0.59372489 
           0.41392330       0.47761830       0.42519963 
           0.43724537       0.36422106       0.56471442 
   
  
  
           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 
          36 
  
 
 
  
          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
       63
       -1
       -1
        87.00000000
        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  
   
   
         1
         0
         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      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
         0
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000004
           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
         0.75000000      0.32000000      0.77000000      1.11000000      0.73000000
      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
  
  
        3
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        14.00100000      1.00000000     12.01100000     28.08500000     16.00000000
         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
        75.00000000
         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  
  
 
 
        36 
         5 
  
   ion
   element
   atomtype
   
    N    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
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    Si   4
    Si   4
    O    5
    O    5
    O    5
    O    5
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
      22H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       7C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       4O      16.00000000      6.00000000  PAW_PBE O 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 
   
  
  
          0.83473581       0.37935030       0.58931201 
          0.84992459       0.41322424       0.64628383 
          0.87374349       0.39225750       0.54535505 
          0.14092814       0.52065588       0.36292522 
          0.19207736       0.61827574       0.37341159 
          0.21263077       0.53475386       0.29325172 
          0.09918298       0.55803588       0.65677216 
          0.14158479       0.64626432       0.60015428 
          0.09565779       0.56452720       0.53799937 
          0.41054848       0.44007232       0.29367173 
          0.40747221       0.34885702       0.37055775 
          0.33530316       0.41833098       0.35494297 
          0.51303728       0.27224361       0.57259113 
          0.52252521       0.35070357       0.48367665 
          0.53841718       0.38395573       0.59641393 
          0.23740707       0.69684703       0.50521101 
          0.29279238       0.67210717       0.59400857 
          0.32020193       0.66150403       0.48157625 
          0.43135204       0.62086041       0.55865511 
          0.43925283       0.55876932       0.65936810 
          0.50261218       0.55272560       0.57625639 
          0.31315060       0.45241187       0.64136542 
          0.29713762       0.38342081       0.54867483 
          0.31429774       0.45072359       0.56779039 
          0.19276256       0.54574758       0.36081269 
          0.12807564       0.57494913       0.59669312 
          0.39043236       0.41774278       0.35815104 
          0.50620799       0.34240635       0.55346785 
          0.27747059       0.65132309       0.52664118 
          0.44830458       0.55719367       0.58703819 
          0.40408798       0.46106779       0.53401309 
          0.25088048       0.53135851       0.52639098 
          0.23351341       0.49884800       0.42283707 
          0.18537815       0.51897268       0.59372489 
          0.41392330       0.47761830       0.42519963 
          0.43724537       0.36422106       0.56471442 
  
 
 
  
       9.73    9.77
   
          6.34847707 
       5561.43394446 
      -8521.47541937 
        210.60454702 
       7505.83119229 
      -7487.54529492 
         -0.03406095 
      -1171.58564485 
       3464.40647177 
       -225.02698152 
       -224.99292057 
       -225.01562787 
   
  
  
      10.19   10.29
   
       -225.22412721 
       -225.18872465 
       -225.21232636 
   
  
  
      10.18   10.25
   
       -225.32597924 
       -225.28611394 
       -225.31269081 
   
  
  
       9.90    9.93
   
       -225.34496647 
       -225.29518577 
       -225.32837290 
   
  
  
       9.52    9.54
   
       -225.34695694 
       -225.29154919 
       -225.32848769 
   
  
  
       9.32    9.34
   
       -225.34546188 
       -225.28913179 
       -225.32668518 
   
  
  
       9.52    9.55
   
       -225.34665970 
       -225.29024810 
       -225.32785584 
   
  
  
       9.24    9.26
   
       -225.34761925 
       -225.29120098 
       -225.32881316 
   
  
  
       9.15    9.17
   
       -225.34800338 
       -225.29158451 
       -225.32919709 
   
  
  
       9.22    9.25
   
       -225.34814616 
       -225.29172722 
       -225.32933984 
   
  
  
       9.02    9.04
   
       -225.34820091 
       -225.29178196 
       -225.32939460 
   
  
  
       9.07    9.08
   
       -225.34822532 
       -225.29180637 
       -225.32941900