MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 06 22 
  22:34:55 
 
 
  optical spectra SiCON + 4*B new from job 656 density=2.106 from job 677
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.73000000      0.82000000      1.11000000      0.75000000      0.77000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           10.47200000       0.00000000       0.00000000 
            0.00000000      10.47200000       0.00000000 
            0.00000000       0.00000000      10.47200000 
    
       1148.38867405 
    
            0.09549274       0.00000000       0.00000000 
            0.00000000       0.09549274       0.00000000 
            0.00000000       0.00000000       0.09549274 
    
   
   
           0.59172780       0.64867812       0.73602204 
           0.26794921       0.09776063       0.33432011 
           0.24640096       0.15100308       0.07932314 
           0.35885707       0.31329576       0.91182326 
           0.55737277       0.43173527       0.64975881 
           0.57380247       0.79613840       0.13658621 
           0.55029155       0.63629002       0.52526376 
           0.43544653       0.05580472       0.81029055 
           0.49805947       0.15383742       0.04760709 
           0.83208782       0.72836151       0.32970205 
           0.61292456       0.23553059       0.83814684 
           0.55119490       0.16093183       0.61216124 
           0.04956860       0.67482834       0.91232063 
           0.14098379       0.15389915       0.85159547 
           0.20015479       0.47863091       0.46151536 
           0.42012915       0.44626760       0.38820151 
           0.86832726       0.66538559       0.75241357 
           0.10540608       0.79342265       0.12281187 
           0.76620905       0.30172728       0.64665186 
           0.92644823       0.28312842       0.84373749 
           0.70126642       0.49517511       0.33049933 
           0.47409601       0.81501655       0.37748550 
           0.50440465       0.88153300       0.63419882 
           0.97687848       0.87105572       0.49444943 
           0.32300798       0.87813056       0.17657825 
           0.54039267       0.01295833       0.24715200 
           0.08561432       0.60347087       0.64767367 
           0.00653805       0.37149680       0.61320129 
           0.94847363       0.52935720       0.42775592 
           0.30017311       0.28086326       0.50097400 
           0.94423784       0.07896709       0.00361411 
           0.73506183       0.52645009       0.88379524 
           0.28011263       0.66324997       0.20256453 
           0.82888715       0.54525037       0.79229157 
           0.23287938       0.77770265       0.16547879 
           0.56711106       0.56672161       0.63642952 
           0.30994644       0.40272560       0.44895440 
           0.60447689       0.62382982       0.89086522 
           0.39926964       0.43654212       0.01042799 
           0.67368410       0.80705274       0.01152116 
           0.24328334       0.13549348       0.48515952 
           0.55590937       0.41831464       0.30153015 
           0.54916624       0.10438974       0.90820690 
           0.06080210       0.49789884       0.53322224 
           0.46157438       0.03283930       0.65674970 
           0.22283924       0.24174915       0.95402198 
           0.98261855       0.13663377       0.86044921 
           0.84996078       0.86787058       0.39765353 
           0.58263183       0.14780151       0.18154236 
           0.98273328       0.70962452       0.05837330 
           0.88783383       0.37319403       0.71998564 
           0.61575606       0.28608920       0.68791026 
           0.17538518       0.13869703       0.21667606 
           0.55844730       0.79688787       0.50893387 
           0.02324214       0.96578551       0.61263709 
           0.47292489       0.87273599       0.23204330 
           0.02591828       0.70109894       0.75647341 
           0.84356089       0.57313668       0.31437710 
           0.88200314       0.11854635       0.14936955 
           0.45190498       0.55674285       0.91197231 
           0.84360385       0.80283344       0.03686516 
           0.33130739       0.02966305       0.56641847 
           0.08932127       0.84954060       0.71761643 
           0.56495176       0.25363922       0.30599694 
           0.73095096       0.16804336       0.11377002 
           0.09096101       0.10229583       0.53962079 
           0.24657326       0.44864758       0.08673724 
           0.53020379       0.46056209       0.13159497 
           0.65931735       0.96173061       0.91419301 
           0.85957091       0.02179043       0.30151340 
           0.14232124       0.38952621       0.01025063 
           0.90952665       0.03932376       0.72858857 
           0.71686547       0.87435040       0.51142894 
           0.93011908       0.56074320       0.15360347 
           0.87488721       0.89302711       0.01306126 
           0.30316577       0.93761611       0.55070770 
           0.13144565       0.89014346       0.79617420 
           0.51983221       0.21355783       0.38283520 
           0.72724380       0.22191034       0.03215395 
           0.04058537       0.18267294       0.56456658 
           0.24990026       0.40650099       0.17536627 
           0.65473508       0.92306742       0.81582019 
           0.76790817       0.06564397       0.33161396 
           0.11526762       0.45411300       0.93233905 
           0.83842268       0.10251039       0.68419261 
           0.75687037       0.83623188       0.60138958 
           0.01712876       0.50731056       0.17793295 
           0.75487806       0.00310552       0.92339484 
           0.93056385       0.07132959       0.36268439 
           0.05725455       0.37286626       0.06826563 
           0.85757801       0.95919304       0.77145366 
           0.69459109       0.97506066       0.53206836 
           0.87729655       0.50004810       0.08565943 
           0.07560754       0.03972932       0.20546087 
           0.95682819       0.23292070       0.18596947 
           0.13020307       0.26909805       0.25461758 
           0.62004105       0.42988952       0.08519321 
           0.53258739       0.56640499       0.13067892 
           0.24318813       0.58537429       0.15933100 
           0.40383745       0.56540555       0.82738316 
   
  
  
           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 
          34 
          35 
          36 
          37 
          38 
          39 
          40 
          41 
          42 
          43 
          44 
          45 
          46 
          47 
          48 
          49 
          50 
          51 
          52 
          53 
          54 
          55 
          56 
          57 
          58 
          59 
          60 
          61 
          62 
          63 
          64 
          65 
          66 
          67 
          68 
          69 
          70 
          71 
          72 
          73 
          74 
          75 
          76 
          77 
          78 
          79 
          80 
          81 
          82 
          83 
          84 
          85 
          86 
          87 
          88 
          89 
          90 
          91 
          92 
          93 
          94 
          95 
          96 
          97 
          98 
          99 
         100 
  
 
 
  
          2        2        2 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       0.50000000       0.00000000 
         0.00000000       0.00000000       0.50000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.00000000 
          0.00000000       0.50000000       0.50000000 
          0.50000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.50000000 
  
  
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
  
 
 
  
   optical spectra SiCON + 4*B new from job
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
      247
       -1
       -1
       392.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000     -0.00050000     -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      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      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

         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
       200
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000001
           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
   
  
  
       54
       54
       54
      108
      108
      108
    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
         0.73000000      0.82000000      1.11000000      0.75000000      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
  
  
        1
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        16.00000000     10.81100000     28.08500000     14.00100000     12.01100000      1.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      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
         6.89033204
         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
      200
        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  
  
 
 
       100 
         6 
  
   ion
   element
   atomtype
   
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    O    1
    B    2
    B    2
    B    2
    B    2
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    Si   3
    N    4
    N    4
    N    4
    N    4
    N    4
    N    4
    N    4
    N    4
    C    5
    C    5
    C    5
    C    5
    C    5
    C    5
    C    5
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      33O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       4B      10.81100000      3.00000000  PAW_PBE B 06Sep2000                   
      22Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       8N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
       7C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      26H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          10.47200000       0.00000000       0.00000000 
           0.00000000      10.47200000       0.00000000 
           0.00000000       0.00000000      10.47200000 
   
      1148.38867405 
   
           0.09549274       0.00000000       0.00000000 
           0.00000000       0.09549274       0.00000000 
           0.00000000       0.00000000       0.09549274 
   
  
  
          0.59172780       0.64867812       0.73602204 
          0.26794921       0.09776063       0.33432011 
          0.24640096       0.15100308       0.07932314 
          0.35885707       0.31329576       0.91182326 
          0.55737277       0.43173527       0.64975881 
          0.57380247       0.79613840       0.13658621 
          0.55029155       0.63629002       0.52526376 
          0.43544653       0.05580472       0.81029055 
          0.49805947       0.15383742       0.04760709 
          0.83208782       0.72836151       0.32970205 
          0.61292456       0.23553059       0.83814684 
          0.55119490       0.16093183       0.61216124 
          0.04956860       0.67482834       0.91232063 
          0.14098379       0.15389915       0.85159547 
          0.20015479       0.47863091       0.46151536 
          0.42012915       0.44626760       0.38820151 
          0.86832726       0.66538559       0.75241357 
          0.10540608       0.79342265       0.12281187 
          0.76620905       0.30172728       0.64665186 
          0.92644823       0.28312842       0.84373749 
          0.70126642       0.49517511       0.33049933 
          0.47409601       0.81501655       0.37748550 
          0.50440465       0.88153300       0.63419882 
          0.97687848       0.87105572       0.49444943 
          0.32300798       0.87813056       0.17657825 
          0.54039267       0.01295833       0.24715200 
          0.08561432       0.60347087       0.64767367 
          0.00653805       0.37149680       0.61320129 
          0.94847363       0.52935720       0.42775592 
          0.30017311       0.28086326       0.50097400 
          0.94423784       0.07896709       0.00361411 
          0.73506183       0.52645009       0.88379524 
          0.28011263       0.66324997       0.20256453 
          0.82888715       0.54525037       0.79229157 
          0.23287938       0.77770265       0.16547879 
          0.56711106       0.56672161       0.63642952 
          0.30994644       0.40272560       0.44895440 
          0.60447689       0.62382982       0.89086522 
          0.39926964       0.43654212       0.01042799 
          0.67368410       0.80705274       0.01152116 
          0.24328334       0.13549348       0.48515952 
          0.55590937       0.41831464       0.30153015 
          0.54916624       0.10438974       0.90820690 
          0.06080210       0.49789884       0.53322224 
          0.46157438       0.03283930       0.65674970 
          0.22283924       0.24174915       0.95402198 
          0.98261855       0.13663377       0.86044921 
          0.84996078       0.86787058       0.39765353 
          0.58263183       0.14780151       0.18154236 
          0.98273328       0.70962452       0.05837330 
          0.88783383       0.37319403       0.71998564 
          0.61575606       0.28608920       0.68791026 
          0.17538518       0.13869703       0.21667606 
          0.55844730       0.79688787       0.50893387 
          0.02324214       0.96578551       0.61263709 
          0.47292489       0.87273599       0.23204330 
          0.02591828       0.70109894       0.75647341 
          0.84356089       0.57313668       0.31437710 
          0.88200314       0.11854635       0.14936955 
          0.45190498       0.55674285       0.91197231 
          0.84360385       0.80283344       0.03686516 
          0.33130739       0.02966305       0.56641847 
          0.08932127       0.84954060       0.71761643 
          0.56495176       0.25363922       0.30599694 
          0.73095096       0.16804336       0.11377002 
          0.09096101       0.10229583       0.53962079 
          0.24657326       0.44864758       0.08673724 
          0.53020379       0.46056209       0.13159497 
          0.65931735       0.96173061       0.91419301 
          0.85957091       0.02179043       0.30151340 
          0.14232124       0.38952621       0.01025063 
          0.90952665       0.03932376       0.72858857 
          0.71686547       0.87435040       0.51142894 
          0.93011908       0.56074320       0.15360347 
          0.87488721       0.89302711       0.01306126 
          0.30316577       0.93761611       0.55070770 
          0.13144565       0.89014346       0.79617420 
          0.51983221       0.21355783       0.38283520 
          0.72724380       0.22191034       0.03215395 
          0.04058537       0.18267294       0.56456658 
          0.24990026       0.40650099       0.17536627 
          0.65473508       0.92306742       0.81582019 
          0.76790817       0.06564397       0.33161396 
          0.11526762       0.45411300       0.93233905 
          0.83842268       0.10251039       0.68419261 
          0.75687037       0.83623188       0.60138958 
          0.01712876       0.50731056       0.17793295 
          0.75487806       0.00310552       0.92339484 
          0.93056385       0.07132959       0.36268439 
          0.05725455       0.37286626       0.06826563 
          0.85757801       0.95919304       0.77145366 
          0.69459109       0.97506066       0.53206836 
          0.87729655       0.50004810       0.08565943 
          0.07560754       0.03972932       0.20546087 
          0.95682819       0.23292070       0.18596947 
          0.13020307       0.26909805       0.25461758 
          0.62004105       0.42988952       0.08519321 
          0.53258739       0.56640499       0.13067892 
          0.24318813       0.58537429       0.15933100 
          0.40383745       0.56540555       0.82738316 
  
 
 
  
      20.64   20.67
      20.89   20.92
   
        484.92359664 
     -11419.13049862 
      -8060.34584846 
       1065.74179756 
      16003.45668182 
     -15686.08386964 
         -0.00593930 
       -555.90203277 
      20286.94011733 
       2119.59400456 
       2119.59994386 
       2119.59598433 
   
  
  
      23.89   23.89
      23.89   23.89
   
       -525.76794137 
       -525.77997729 
       -525.77195334 
   
  
  
      23.22   23.21
      23.22   23.22
   
       -747.90381525 
       -747.91543002 
       -747.90768684 
   
  
  
      24.04   24.04
      24.05   24.04
   
       -752.87513589 
       -752.88673336 
       -752.87900171 
   
  
  
      23.12   23.12
      23.28   23.28
   
       -753.01363096 
       -753.02522847 
       -753.01749679 
   
  
  
      21.99   21.98
      22.41   22.40
   
       -672.39076567 
       -672.45754337 
       -672.41302490 
   
  
  
      24.49   24.48
      24.90   24.90
   
       -670.54755108 
       -670.59042722 
       -670.56184313 
   
  
  
      22.61   22.61
      23.03   23.02
   
       -669.97713805 
       -670.01661231 
       -669.99029613