MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 11 18 
  08:47:56 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.77000000      0.32000000      0.73000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           28.00000000       0.00000000       0.00000000 
            0.00000000      16.00000000       0.00000000 
            0.00000000       0.00000000      16.00000000 
    
       7168.00000000 
    
            0.03571429       0.00000000       0.00000000 
            0.00000000       0.06250000       0.00000000 
            0.00000000       0.00000000       0.06250000 
    
   
   
           0.16513305       0.50551903       0.50189449 
           0.32325248       0.60806305       0.52705626 
           0.20474624       0.41888106       0.46534090 
           0.10586659       0.50254711       0.44642532 
           0.12922088       0.53688682       0.65753218 
           0.19320569       0.61100368       0.48673600 
           0.33567199       0.56254283       0.63247480 
           0.33817829       0.72297629       0.52475193 
           0.36332050       0.57154528       0.37522264 
           0.23884548       0.41907401       0.49906767 
           0.18750453       0.35823117       0.47530464 
           0.21285790       0.42495138       0.39852952 
           0.08175271       0.55232045       0.46797205 
           0.11060957       0.51082653       0.37862195 
           0.08775528       0.44239103       0.45650771 
           0.12634900       0.50500928       0.71813551 
           0.14602666       0.59850668       0.66792977 
           0.09280382       0.54707132       0.63312185 
           0.18913272       0.63132866       0.42229898 
           0.17820813       0.65488153       0.51911090 
           0.32762926       0.49536013       0.63421876 
           0.37346162       0.57132058       0.64876305 
           0.31393266       0.59301359       0.68083885 
           0.33145911       0.75111421       0.46320677 
           0.31648661       0.75737502       0.57051339 
           0.37597805       0.73323487       0.54036508 
           0.39625332       0.54424218       0.35377156 
           0.33428465       0.54338784       0.34001628 
           0.36406291       0.63754026       0.36037255 
           0.15699183       0.48607154       0.60355613 
           0.35911418       0.55617822       0.46227962 
   
  
  
           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 
  
 
 
  
          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
       50
       -1
       -1
        68.00000000
        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      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
   
  
  
      140
       80
       80
      280
      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      0.77000000      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
  
  
        2
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000     12.01100000      1.00000000     16.00000000
         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
       138.73548387
         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  
  
 
 
        31 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    O    4
    O    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       7C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      20H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       2O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
          28.00000000       0.00000000       0.00000000 
           0.00000000      16.00000000       0.00000000 
           0.00000000       0.00000000      16.00000000 
   
      7168.00000000 
   
           0.03571429       0.00000000       0.00000000 
           0.00000000       0.06250000       0.00000000 
           0.00000000       0.00000000       0.06250000 
   
  
  
          0.16513305       0.50551903       0.50189449 
          0.32325248       0.60806305       0.52705626 
          0.20474624       0.41888106       0.46534090 
          0.10586659       0.50254711       0.44642532 
          0.12922088       0.53688682       0.65753218 
          0.19320569       0.61100368       0.48673600 
          0.33567199       0.56254283       0.63247480 
          0.33817829       0.72297629       0.52475193 
          0.36332050       0.57154528       0.37522264 
          0.23884548       0.41907401       0.49906767 
          0.18750453       0.35823117       0.47530464 
          0.21285790       0.42495138       0.39852952 
          0.08175271       0.55232045       0.46797205 
          0.11060957       0.51082653       0.37862195 
          0.08775528       0.44239103       0.45650771 
          0.12634900       0.50500928       0.71813551 
          0.14602666       0.59850668       0.66792977 
          0.09280382       0.54707132       0.63312185 
          0.18913272       0.63132866       0.42229898 
          0.17820813       0.65488153       0.51911090 
          0.32762926       0.49536013       0.63421876 
          0.37346162       0.57132058       0.64876305 
          0.31393266       0.59301359       0.68083885 
          0.33145911       0.75111421       0.46320677 
          0.31648661       0.75737502       0.57051339 
          0.37597805       0.73323487       0.54036508 
          0.39625332       0.54424218       0.35377156 
          0.33428465       0.54338784       0.34001628 
          0.36406291       0.63754026       0.36037255 
          0.15699183       0.48607154       0.60355613 
          0.35911418       0.55617822       0.46227962 
  
 
 
  
       0.56    0.57
       2.38    2.39
   
          2.42505968 
       4709.41437259 
      -6329.93810343 
        173.70833160 
       1671.68142639 
      -1644.25560042 
          0.04354157 
       -473.48109382 
       2350.12110493 
        459.71903910 
        459.67549753 
        459.70452524 
   
  
  
       0.58    0.58
       0.58    0.58
   
         73.83141733 
         73.81366665 
         73.82550044 
   
  
  
       0.48    0.48
       0.48    0.49
   
       -142.64906416 
       -142.66085778 
       -142.65299537 
   
  
  
       0.54    0.54
       0.54    0.54
   
       -181.73273475 
       -181.74433056 
       -181.73660002 
   
  
  
       0.58    0.59
       0.85    0.86
   
       -183.09650203 
       -183.10809784 
       -183.10036730 
   
  
  
       0.70    0.70
       3.68    3.68
   
       -163.58477896 
       -163.59637477 
       -163.58864423 
   
  
  
       1.37    1.37
       5.19    5.19
   
       -161.80500329 
       -161.81659910 
       -161.80886856 
   
  
  
       1.28    1.28
       6.11    6.11
   
       -160.30216654 
       -160.31376235 
       -160.30603181 
   
  
  
       1.02    1.02
       5.67    5.67
   
       -159.90482200 
       -159.91641781 
       -159.90868727 
   
  
  
       1.10    1.10
       5.83    5.83
   
       -159.85313866 
       -159.86473447 
       -159.85700393 
   
  
  
       1.12    1.12
       5.58    5.58
   
       -159.82591555 
       -159.83751137 
       -159.82978082 
   
  
  
       1.14    1.15
       5.46    5.46
   
       -159.81068784 
       -159.82228365 
       -159.81455311 
   
  
  
       1.14    1.14
       5.59    5.59
   
       -159.80576742 
       -159.81736323 
       -159.80963269 
   
  
  
       1.11    1.11
       5.67    5.67
   
       -159.80980204 
       -159.82139785 
       -159.81366731 
   
  
  
       1.36    1.50
       6.75    6.95
   
       -159.81386750 
       -159.82546331 
       -159.81773277