MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 02 18 
  13:23:07 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       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 
    
   
   
           0.56302063       0.53258013       0.47860510 
           0.63010877       0.63533559       0.42137828 
           0.58466183       0.52564360       0.61286193 
           0.60607914       0.41716200       0.42150650 
           0.71955119       0.62314707       0.38660897 
           0.58340065       0.71114367       0.38366325 
           0.62666309       0.60067779       0.65778983 
           0.51902646       0.48057862       0.66843552 
           0.59050442       0.40669521       0.32613302 
           0.59547039       0.33370094       0.47038255 
           0.75070190       0.56292558       0.41450060 
           0.72053361       0.61684029       0.31281488 
           0.76232183       0.68083104       0.40395855 
           0.61667497       0.77443504       0.40211560 
           0.51424322       0.71403329       0.40778382 
           0.58091600       0.70849874       0.30972182 
           0.40266480       0.58684249       0.50255636 
           0.30567882       0.38053729       0.40705149 
           0.37372427       0.44855615       0.44640694 
           0.67209716       0.63596630       0.61234453 
           0.57817756       0.65006680       0.68421884 
           0.66635839       0.57637292       0.71506970 
           0.55205884       0.45191629       0.72787757 
           0.48687473       0.42541142       0.63233026 
           0.46551213       0.52546029       0.69307283 
           0.59886842       0.47083376       0.29142144 
           0.64020671       0.35981398       0.29835200 
           0.52343942       0.38020647       0.31001511 
           0.52827389       0.30393212       0.46314107 
           0.60914487       0.34416942       0.54166580 
           0.64479224       0.28481178       0.44544829 
           0.43063967       0.55525650       0.45310865 
           0.35311254       0.38593999       0.45079782 
   
  
  
           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 
  
 
 
  
          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
       78
       -1
       -1
        86.00000000
        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
   
   
         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
     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
           0.00000003
           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
        61.36363636
         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  
  
 
 
        33 
         5 
  
   ion
   element
   atomtype
   
    Sn   1
    N    2
    N    2
    N    2
    C    3
    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
    H    4
    H    4
    H    4
    H    4
    O    5
    O    5
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1Sn    118.71000000     14.00000000  PAW_PBE Sn_d 06Sep2000                
       3N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
       6C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      21H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       2O      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 
   
  
  
          0.56302063       0.53258013       0.47860510 
          0.63010877       0.63533559       0.42137828 
          0.58466183       0.52564360       0.61286193 
          0.60607914       0.41716200       0.42150650 
          0.71955119       0.62314707       0.38660897 
          0.58340065       0.71114367       0.38366325 
          0.62666309       0.60067779       0.65778983 
          0.51902646       0.48057862       0.66843552 
          0.59050442       0.40669521       0.32613302 
          0.59547039       0.33370094       0.47038255 
          0.75070190       0.56292558       0.41450060 
          0.72053361       0.61684029       0.31281488 
          0.76232183       0.68083104       0.40395855 
          0.61667497       0.77443504       0.40211560 
          0.51424322       0.71403329       0.40778382 
          0.58091600       0.70849874       0.30972182 
          0.40266480       0.58684249       0.50255636 
          0.30567882       0.38053729       0.40705149 
          0.37372427       0.44855615       0.44640694 
          0.67209716       0.63596630       0.61234453 
          0.57817756       0.65006680       0.68421884 
          0.66635839       0.57637292       0.71506970 
          0.55205884       0.45191629       0.72787757 
          0.48687473       0.42541142       0.63233026 
          0.46551213       0.52546029       0.69307283 
          0.59886842       0.47083376       0.29142144 
          0.64020671       0.35981398       0.29835200 
          0.52343942       0.38020647       0.31001511 
          0.52827389       0.30393212       0.46314107 
          0.60914487       0.34416942       0.54166580 
          0.64479224       0.28481178       0.44544829 
          0.43063967       0.55525650       0.45310865 
          0.35311254       0.38593999       0.45079782 
  
 
 
  
       1.00    1.01
       2.61    2.61
   
          9.30929550 
       6121.64425651 
      -9770.18174355 
        308.71495617 
       3564.05620856 
      -3611.96262550 
          0.00494860 
       -679.74241973 
       4695.87049528 
        637.71337183 
        637.70842323 
        637.71172230 
   
  
  
       1.23    1.23
       1.23    1.23
   
         64.23687091 
         64.23709092 
         64.23694424 
   
  
  
       1.09    1.10
       1.09    1.10
   
       -135.10421094 
       -135.11366660 
       -135.10736282 
   
  
  
       1.10    1.11
       1.11    1.11
   
       -151.02669102 
       -151.04197037 
       -151.03178414 
   
  
  
       1.08    1.09
       1.25    1.26
   
       -151.30267542 
       -151.31791694 
       -151.30775593 
   
  
  
       0.94    0.94
       2.70    2.70
   
        -57.68510035 
        -57.70118166 
        -57.69046079 
   
  
  
       0.89    0.90
       2.61    2.62
   
       -105.85125263 
       -105.87153817 
       -105.85801447 
   
  
  
       0.82    0.83
       2.46    2.47
   
       -121.07195554 
       -121.09151701 
       -121.07847603 
   
  
  
       0.71    0.71
       2.22    2.22
   
       -150.73700081 
       -150.75862502 
       -150.74420888 
   
  
  
       0.63    0.63
       2.10    2.11
   
       -161.85738570 
       -161.88599433 
       -161.86692191 
   
  
  
       0.62    0.63
       2.19    2.19
   
       -166.26649189 
       -166.28943082 
       -166.27413820