MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 01 31 
  21:06:30 
 
 
  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 
    
   
   
           0.50154128       0.47472767       0.53365805 
           0.54118636       0.56807153       0.40046197 
           0.62764331       0.61108010       0.40531700 
           0.51747191       0.55175145       0.31225137 
           0.54102154       0.50602841       0.66834697 
           0.63533637       0.54080359       0.67393586 
           0.52485480       0.42417346       0.72604068 
           0.64427011       0.62229717       0.47080366 
           0.68221966       0.57611987       0.37501015 
           0.62547553       0.67248581       0.37360815 
           0.51175878       0.61265192       0.27816102 
           0.45287388       0.51808550       0.31014417 
           0.56716135       0.51388207       0.27726468 
           0.54095873       0.32916380       0.45985397 
           0.45123357       0.61689782       0.45621914 
           0.34106709       0.47452190       0.50975454 
           0.41277535       0.63706792       0.44852385 
           0.68295147       0.49090967       0.65123961 
           0.64544320       0.60205447       0.63550651 
           0.65173437       0.55647833       0.74280945 
           0.53936851       0.44070820       0.79515188 
           0.56779193       0.36859779       0.70737988 
           0.45641717       0.40040107       0.72275231 
           0.49497458       0.55923089       0.68622277 
           0.57141640       0.37419500       0.48841632 
           0.40120093       0.62302419       0.49977562 
           0.37912511       0.43005997       0.52332709 
   
  
  
           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 
   
  
  
          0.50154128       0.47472767       0.53365805 
          0.54118636       0.56807153       0.40046197 
          0.62764331       0.61108010       0.40531700 
          0.51747191       0.55175145       0.31225137 
          0.54102154       0.50602841       0.66834697 
          0.63533637       0.54080359       0.67393586 
          0.52485480       0.42417346       0.72604068 
          0.64427011       0.62229717       0.47080366 
          0.68221966       0.57611987       0.37501015 
          0.62547553       0.67248581       0.37360815 
          0.51175878       0.61265192       0.27816102 
          0.45287388       0.51808550       0.31014417 
          0.56716135       0.51388207       0.27726468 
          0.54095873       0.32916380       0.45985397 
          0.45123357       0.61689782       0.45621914 
          0.34106709       0.47452190       0.50975454 
          0.41277535       0.63706792       0.44852385 
          0.68295147       0.49090967       0.65123961 
          0.64544320       0.60205447       0.63550651 
          0.65173437       0.55647833       0.74280945 
          0.53936851       0.44070820       0.79515188 
          0.56779193       0.36859779       0.70737988 
          0.45641717       0.40040107       0.72275231 
          0.49497458       0.55923089       0.68622277 
          0.57141640       0.37419500       0.48841632 
          0.40120093       0.62302419       0.49977562 
          0.37912511       0.43005997       0.52332709 
  
 
 
  
       0.41    0.41
       1.86    1.86
   
          6.90918945 
       5007.81359612 
      -8440.02761328 
        266.49602301 
       3392.35190017 
      -3439.16789012 
         -0.04236207 
       -633.40879253 
       4402.14193196 
        563.06598271 
        563.10834478 
        563.08010340 
   
  
  
       0.46    0.49
       0.46    0.49
   
         81.73434047 
         81.72274461 
         81.73047519 
   
  
  
       0.63    0.64
       0.63    0.64
   
       -134.43424375 
       -134.44583956 
       -134.43810902 
   
  
  
       0.67    0.67
       0.67    0.67
   
       -153.20317488 
       -153.21477069 
       -153.20704015 
   
  
  
       0.73    0.73
       0.88    0.89
   
       -153.70200023 
       -153.71359604 
       -153.70586550 
   
  
  
       0.50    0.51
       1.74    1.74
   
       -136.04449838 
       -136.05609419 
       -136.04836365 
   
  
  
       0.53    0.54
       2.76    2.77
   
       -134.40788530 
       -134.41948111 
       -134.41175057 
   
  
  
       0.58    0.58
       3.03    3.04
   
       -133.79082920 
       -133.80242501 
       -133.79469447 
   
  
  
       0.52    0.52
       3.00    3.00
   
       -133.70442420 
       -133.71602001 
       -133.70828947 
   
  
  
       0.50    0.51
       2.85    2.86
   
       -133.68254932 
       -133.69414513 
       -133.68641459 
   
  
  
       0.44    0.45
       2.76    2.77
   
       -133.67377062 
       -133.68536643 
       -133.67763589 
   
  
  
       0.34    0.34
       2.70    2.71
   
       -133.66938058 
       -133.68097639 
       -133.67324585 
   
  
  
       0.40    0.40
       2.61    2.61
   
       -133.67150393 
       -133.68309974 
       -133.67536920 
   
  
  
       0.35    0.35
       2.72    2.72
   
       -133.68164838 
       -133.69324419 
       -133.68551365 
   
  
  
       0.41    0.42
       2.64    2.64
   
       -133.68817728 
       -133.69977309 
       -133.69204255