MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 23 
  14:17:44 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      95
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.73000000      0.77000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           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 
    
   
   
           0.35828022       0.49193781       0.49208789 
           0.35370614       0.56161105       0.40815611 
           0.43667484       0.49963530       0.52076618 
           0.33492798       0.39000545       0.46776857 
           0.30918093       0.51758972       0.57565933 
           0.29222568       0.58056954       0.36078035 
           0.46686469       0.45435406       0.59077450 
           0.36522737       0.33841005       0.39756643 
           0.31383076       0.59952869       0.62506418 
           0.27582453       0.52159624       0.32279306 
           0.25218657       0.60021351       0.40734396 
           0.30219727       0.63590030       0.31434029 
           0.44259778       0.38973627       0.60496413 
           0.61035208       0.56760897       0.54993887 
           0.50094256       0.48947130       0.62822773 
           0.33882482       0.27427191       0.39484557 
           0.36036573       0.37241535       0.33269289 
           0.41869320       0.32650171       0.41124287 
           0.36173675       0.60400370       0.66116801 
           0.30883649       0.65790500       0.58087949 
           0.27268455       0.59979329       0.67351376 
           0.63859137       0.62115407       0.54265925 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
  
 
 
  
          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
       40
       -1
       -1
        57.00000000
        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
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        95
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000006
           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
  
  
        2
         0.00001000
  
  
        0
         1.11000000      0.73000000      0.77000000      0.32000000
      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     16.00000000     12.01100000      1.00000000
         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
       122.72727273
         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  
  
 
 
        22 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    O    2
    O    2
    O    2
    O    2
    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
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       4O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      13H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          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 
   
  
  
          0.35828022       0.49193781       0.49208789 
          0.35370614       0.56161105       0.40815611 
          0.43667484       0.49963530       0.52076618 
          0.33492798       0.39000545       0.46776857 
          0.30918093       0.51758972       0.57565933 
          0.29222568       0.58056954       0.36078035 
          0.46686469       0.45435406       0.59077450 
          0.36522737       0.33841005       0.39756643 
          0.31383076       0.59952869       0.62506418 
          0.27582453       0.52159624       0.32279306 
          0.25218657       0.60021351       0.40734396 
          0.30219727       0.63590030       0.31434029 
          0.44259778       0.38973627       0.60496413 
          0.61035208       0.56760897       0.54993887 
          0.50094256       0.48947130       0.62822773 
          0.33882482       0.27427191       0.39484557 
          0.36036573       0.37241535       0.33269289 
          0.41869320       0.32650171       0.41124287 
          0.36173675       0.60400370       0.66116801 
          0.30883649       0.65790500       0.58087949 
          0.27268455       0.59979329       0.67351376 
          0.63859137       0.62115407       0.54265925 
  
 
 
  
       1.25    1.35
       3.05    3.15
   
          2.72167375 
       3940.54542153 
      -5879.54930081 
        183.71396186 
       1936.15224937 
      -1928.14668463 
         -0.01828800 
       -452.34768214 
       2582.84965050 
        385.92100142 
        385.93928942 
        385.92709742 
   
  
  
       1.53    1.54
       1.53    1.54
   
         68.35710726 
         68.38821615 
         68.36747689 
   
  
  
       1.13    1.13
       1.13    1.13
   
        -92.62915609 
        -92.57273713 
        -92.61034977 
   
  
  
       1.14    1.15
       1.14    1.15
   
       -126.22035188 
       -126.16393292 
       -126.20154556 
   
  
  
       1.19    1.20
       1.31    1.31
   
       -127.21003172 
       -127.15361276 
       -127.19122540 
   
  
  
       0.82    0.94
       2.66    2.80
   
       -117.95297335 
       -117.89655439 
       -117.93416703 
   
  
  
       0.78    0.84
       2.67    2.74
   
       -116.37895759 
       -116.32253863 
       -116.36015127 
   
  
  
       0.77    0.85
       2.72    2.80
   
       -116.02744979 
       -115.97103083 
       -116.00864347 
   
  
  
       0.80    0.93
       2.70    2.84
   
       -115.96560993 
       -115.90919097 
       -115.94680361 
   
  
  
       0.85    0.94
       2.87    3.02
   
       -115.94967093 
       -115.89325197 
       -115.93086461 
   
  
  
       0.87    0.90
       3.10    3.25
   
       -115.94684434 
       -115.89042538 
       -115.92803802 
   
  
  
       0.33    0.39
       2.01    2.08
   
       -115.94157982 
       -115.88516086 
       -115.92277350