MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 01 31 
  21:06:31 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.41000000      0.75000000      0.77000000      0.32000000      0.73000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           15.00000000       0.00000000       0.00000000 
            0.00000000      15.00000000       0.00000000 
            0.00000000       0.00000000      15.00000000 
    
       3375.00000000 
    
            0.06666667       0.00000000       0.00000000 
            0.00000000       0.06666667       0.00000000 
            0.00000000       0.00000000       0.06666667 
    
   
   
           0.49288695       0.47719593       0.54165728 
           0.54260973       0.56909205       0.39243566 
           0.63022993       0.60891609       0.39950428 
           0.51677183       0.56213912       0.30469951 
           0.53885166       0.50562565       0.67448662 
           0.63310553       0.54036915       0.67515774 
           0.52576421       0.42300401       0.73164447 
           0.64828822       0.61200247       0.46444271 
           0.68308023       0.57686774       0.36441930 
           0.62919310       0.67265159       0.37536966 
           0.51187699       0.62554021       0.27729348 
           0.45138843       0.53036512       0.30115009 
           0.56471137       0.52740984       0.26522093 
           0.53391979       0.33335741       0.46509890 
           0.45584402       0.61266021       0.45515436 
           0.33252652       0.46757570       0.51870114 
           0.43894365       0.61067297       0.43198652 
           0.67911915       0.49063372       0.64950689 
           0.64107912       0.60190613       0.63678307 
           0.65329858       0.55549106       0.74289955 
           0.54402193       0.43855092       0.79985831 
           0.56744324       0.36773235       0.71001519 
           0.45742778       0.39923838       0.73175735 
           0.49419722       0.55857482       0.69563657 
           0.56274900       0.38157996       0.48800986 
           0.40786082       0.61783508       0.50092096 
           0.37208432       0.42848190       0.53812623 
   
  
  
           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 
  
 
 
  
          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
       51
       -1
       -1
        74.00000000
        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  
   
   
         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      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  
   
   
        60
        -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
   
  
  
       80
       80
       80
      160
      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
         1.41000000      0.75000000      0.77000000      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
  
  
        3
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
       118.71000000     14.00100000     12.01100000      1.00000000     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
    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
        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
       60
        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 
         5 
  
   ion
   element
   atomtype
   
    Sn   1
    N    2
    C    3
    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
    H    4
    H    4
    O    5
    O    5
    O    5
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1Sn    118.71000000     14.00000000  PAW_PBE Sn_d 06Sep2000                
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
       5C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      17H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       3O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
          15.00000000       0.00000000       0.00000000 
           0.00000000      15.00000000       0.00000000 
           0.00000000       0.00000000      15.00000000 
   
      3375.00000000 
   
           0.06666667       0.00000000       0.00000000 
           0.00000000       0.06666667       0.00000000 
           0.00000000       0.00000000       0.06666667 
   
  
  
          0.49288695       0.47719593       0.54165728 
          0.54260973       0.56909205       0.39243566 
          0.63022993       0.60891609       0.39950428 
          0.51677183       0.56213912       0.30469951 
          0.53885166       0.50562565       0.67448662 
          0.63310553       0.54036915       0.67515774 
          0.52576421       0.42300401       0.73164447 
          0.64828822       0.61200247       0.46444271 
          0.68308023       0.57686774       0.36441930 
          0.62919310       0.67265159       0.37536966 
          0.51187699       0.62554021       0.27729348 
          0.45138843       0.53036512       0.30115009 
          0.56471137       0.52740984       0.26522093 
          0.53391979       0.33335741       0.46509890 
          0.45584402       0.61266021       0.45515436 
          0.33252652       0.46757570       0.51870114 
          0.43894365       0.61067297       0.43198652 
          0.67911915       0.49063372       0.64950689 
          0.64107912       0.60190613       0.63678307 
          0.65329858       0.55549106       0.74289955 
          0.54402193       0.43855092       0.79985831 
          0.56744324       0.36773235       0.71001519 
          0.45742778       0.39923838       0.73175735 
          0.49419722       0.55857482       0.69563657 
          0.56274900       0.38157996       0.48800986 
          0.40786082       0.61783508       0.50092096 
          0.37208432       0.42848190       0.53812623 
  
 
 
  
       0.68    0.69
       2.69    2.69
   
          6.90918945 
       4972.88473258 
      -8403.79425475 
        266.48711700 
       3392.35190017 
      -3439.16789012 
         -0.04776478 
       -634.17422313 
       4402.14193196 
        563.59073839 
        563.63850317 
        563.60665998 
   
  
  
       0.76    0.76
       0.76    0.76
   
         84.04918893 
         84.03608880 
         84.04482222 
   
  
  
       0.70    0.70
       0.70    0.70
   
       -127.50372436 
       -127.51532017 
       -127.50758963 
   
  
  
       0.55    0.56
       0.55    0.56
   
       -147.41632186 
       -147.42791767 
       -147.42018713 
   
  
  
       0.66    0.67
       0.95    0.96
   
       -147.95238179 
       -147.96397760 
       -147.95624706 
   
  
  
       0.58    0.59
       3.02    3.03
   
       -130.76628880 
       -130.77788461 
       -130.77015407 
   
  
  
       0.53    0.53
       3.08    3.09
   
       -128.93426697 
       -128.94586278 
       -128.93813224 
   
  
  
       0.60    0.60
       3.15    3.15
   
       -128.33576812 
       -128.34736393 
       -128.33963339 
   
  
  
       0.52    0.53
       3.04    3.05
   
       -128.25882749 
       -128.27042330 
       -128.26269276 
   
  
  
       0.48    0.49
       2.95    2.96
   
       -128.23444281 
       -128.24603862 
       -128.23830808 
   
  
  
       0.47    0.47
       2.96    2.97
   
       -128.22697337 
       -128.23856918 
       -128.23083864 
   
  
  
       0.41    0.42
       2.85    2.86
   
       -128.22315003 
       -128.23474584 
       -128.22701530 
   
  
  
       0.37    0.37
       2.80    2.81
   
       -128.22709446 
       -128.23869027 
       -128.23095973