vasp 
  6.1.1  
  19Jun20 (build Jun 25 2020 02:42:34) complex                          parallel 
  Lin64 
  2022 04 07 
  10:09:49 
 
 
   No title
       0
   Normal
   Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.25000000      0.73000000      1.02000000      0.32000000
   Auto
       1
        0.20000000
       1
   F  
   F  
       4
   Normal (blocked Davidson)
      60
       1
        0.00001000
       1
 
 
  
   
          10.90644000       0.00000000       0.00000000 
          -5.45322000       9.44525410       0.00000000 
           0.00000000       0.00000000      27.90150000 
   
      2874.24783097 
   
           0.09168895       0.05293664       0.00000000 
           0.00000000       0.10587328       0.00000000 
           0.00000000       0.00000000       0.03584037 
   
  
  
          0.15056704       0.22122783       0.70320178 
          0.16956979       0.08610165       0.32459537 
          0.07953700       0.16352966       0.54161899 
          0.17092379       0.08200816       0.47183001 
          0.09480480       0.18303365       0.39308200 
          0.17575752       0.10008626       0.63995790 
          0.17189289       0.44091843       0.70754668 
          0.16307112       0.33250051       0.32225445 
          0.08135189       0.41953445       0.55026787 
          0.17413325       0.33622807       0.47418976 
          0.09367216       0.41656607       0.39633133 
          0.19288122       0.37213620       0.64063234 
          0.10573337       0.67099807       0.69517942 
          0.16866518       0.59327047       0.32471548 
          0.07792939       0.67311822       0.54453135 
          0.16805165       0.58586990       0.47193299 
          0.08681736       0.66971812       0.39099526 
          0.17604988       0.56719292       0.62969140 
          0.11464679       0.94635440       0.70132357 
          0.16568616       0.83397536       0.32371784 
          0.08181378       0.90821413       0.54225229 
          0.17184231       0.83901470       0.46972511 
          0.08766877       0.91659943       0.39320524 
          0.16284491       0.83410467       0.63996162 
          0.40994044       0.18126230       0.53972530 
          0.42387893       0.08484423       0.32199023 
          0.33475472       0.16900175       0.54030103 
          0.42384149       0.08784199       0.47340940 
          0.34515371       0.17268905       0.39687075 
          0.42694216       0.11556124       0.64461720 
          0.29207839       0.29636009       0.64640769 
          0.42653869       0.33622758       0.32372967 
          0.34156710       0.42138727       0.54078801 
          0.42079416       0.33819568       0.47784418 
          0.32995129       0.41602784       0.39718904 
          0.44441834       0.37398468       0.62496064 
          0.32746774       0.68300730       0.63520632 
          0.42313966       0.59167515       0.32658088 
          0.33477909       0.67374518       0.53732047 
          0.42576903       0.58642830       0.47957843 
          0.34048165       0.67139219       0.39594366 
          0.45033404       0.60459658       0.63041474 
          0.33576329       0.93246092       0.69363203 
          0.42357546       0.84415242       0.32078435 
          0.33221692       0.92645764       0.54489671 
          0.42322756       0.84218182       0.47060085 
          0.33905262       0.92268738       0.39713817 
          0.45790277       0.84842183       0.62140952 
          0.59168325       0.18259862       0.70387853 
          0.67516257       0.08828190       0.32297498 
          0.58702455       0.17928270       0.55438256 
          0.67354764       0.09201585       0.47177798 
          0.58669021       0.17632126       0.39144919 
          0.65558436       0.07418328       0.63844279 
          0.52668025       0.37080808       0.71777587 
          0.67237398       0.33835504       0.32193076 
          0.57611577       0.41001384       0.55333416 
          0.67262349       0.33037132       0.46976550 
          0.58906855       0.42015179       0.39370496 
          0.66011398       0.33973153       0.63784947 
          0.52950442       0.65492391       0.71835190 
          0.67640575       0.59281120       0.32386186 
          0.59411059       0.67851105       0.54793547 
          0.67567715       0.58459711       0.46948981 
          0.58935343       0.67143197       0.39158265 
          0.66855714       0.59158559       0.62962044 
          0.56683379       0.89107916       0.69982256 
          0.67400071       0.84007937       0.32139809 
          0.58841149       0.91560554       0.55438023 
          0.67516644       0.84690030       0.46818730 
          0.58700669       0.91642189       0.39318150 
          0.67762237       0.84828964       0.63057789 
          0.84808937       0.18249852       0.68838716 
          0.91837511       0.08703034       0.32237216 
          0.83969979       0.17426970       0.55165820 
          0.91239480       0.07987782       0.47162986 
          0.84407378       0.17488558       0.39691877 
          0.89751392       0.07734645       0.62093067 
          0.83389892       0.41821403       0.69617856 
          0.91614959       0.33535574       0.32261656 
          0.83084997       0.42262414       0.55528874 
          0.90637603       0.33145307       0.46856307 
          0.83776670       0.42008445       0.39630419 
          0.91501751       0.33854764       0.63150337 
          0.82528239       0.66838410       0.70212487 
          0.92598355       0.58696867       0.32311870 
          0.82959206       0.66282049       0.54866401 
          0.92045471       0.58564176       0.47394475 
          0.84149072       0.67084883       0.39707699 
          0.92842885       0.58869305       0.63131795 
          0.83885226       0.92595076       0.69909083 
          0.92523090       0.84315095       0.32253234 
          0.83362296       0.91724146       0.55279899 
          0.91767042       0.83598746       0.47498554 
          0.83601345       0.91925128       0.39665399 
          0.91966216       0.84034431       0.63308570 
          0.61689016       0.47497226       0.81479754 
          0.76434494       0.61494169       0.88257633 
          0.32154662       0.43209496       0.92555740 
          0.29162271       0.37158499       0.72123735 
          0.19153312       0.44701521       0.75157950 
          0.54206316       0.38666226       0.80008700 
          0.63023579       0.62643314       0.75843032 
  
 
 
          1 
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         98 
         99 
        100 
        101 
        102 
        103 
 
 
  
          2        2        1 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       0.50000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.50000000       0.50000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
  
  
          0.25000000 
          0.25000000 
          0.25000000 
          0.25000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       605.39200000
         0.00001000
       38
       10
      828
       -1
       -1
      1376.00000000
        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      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  
   
   
        60
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000000
           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
      140
      108
      108
      280
    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
         1.25000000      0.73000000      1.02000000      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
  
  
        4
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
       101.07000000     16.00000000     32.06600000      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
        16.74319125
         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
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
       103 
         4 
  
   ion
   element
   atomtype
   
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    Ru   1
    O    2
    O    2
    O    2
    O    2
    S    3
    H    4
    H    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      96Ru    101.07000000     14.00000000  PAW_PBE Ru_pv 28Jan2005               
       4O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       1S      32.06600000      6.00000000  PAW_PBE S 06Sep2000                   
       2H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          10.90644000       0.00000000       0.00000000 
          -5.45322000       9.44525410       0.00000000 
           0.00000000       0.00000000      27.90150000 
   
      2874.24783097 
   
           0.09168895       0.05293664       0.00000000 
           0.00000000       0.10587328       0.00000000 
           0.00000000       0.00000000       0.03584037 
   
  
  
          0.15056704       0.22122783       0.70320178 
          0.16956979       0.08610165       0.32459537 
          0.07953700       0.16352966       0.54161899 
          0.17092379       0.08200816       0.47183001 
          0.09480480       0.18303365       0.39308200 
          0.17575752       0.10008626       0.63995790 
          0.17189289       0.44091843       0.70754668 
          0.16307112       0.33250051       0.32225445 
          0.08135189       0.41953445       0.55026787 
          0.17413325       0.33622807       0.47418976 
          0.09367216       0.41656607       0.39633133 
          0.19288122       0.37213620       0.64063234 
          0.10573337       0.67099807       0.69517942 
          0.16866518       0.59327047       0.32471548 
          0.07792939       0.67311822       0.54453135 
          0.16805165       0.58586990       0.47193299 
          0.08681736       0.66971812       0.39099526 
          0.17604988       0.56719292       0.62969140 
          0.11464679       0.94635440       0.70132357 
          0.16568616       0.83397536       0.32371784 
          0.08181378       0.90821413       0.54225229 
          0.17184231       0.83901470       0.46972511 
          0.08766877       0.91659943       0.39320524 
          0.16284491       0.83410467       0.63996162 
          0.40994044       0.18126230       0.53972530 
          0.42387893       0.08484423       0.32199023 
          0.33475472       0.16900175       0.54030103 
          0.42384149       0.08784199       0.47340940 
          0.34515371       0.17268905       0.39687075 
          0.42694216       0.11556124       0.64461720 
          0.29207839       0.29636009       0.64640769 
          0.42653869       0.33622758       0.32372967 
          0.34156710       0.42138727       0.54078801 
          0.42079416       0.33819568       0.47784418 
          0.32995129       0.41602784       0.39718904 
          0.44441834       0.37398468       0.62496064 
          0.32746774       0.68300730       0.63520632 
          0.42313966       0.59167515       0.32658088 
          0.33477909       0.67374518       0.53732047 
          0.42576903       0.58642830       0.47957843 
          0.34048165       0.67139219       0.39594366 
          0.45033404       0.60459658       0.63041474 
          0.33576329       0.93246092       0.69363203 
          0.42357546       0.84415242       0.32078435 
          0.33221692       0.92645764       0.54489671 
          0.42322756       0.84218182       0.47060085 
          0.33905262       0.92268738       0.39713817 
          0.45790277       0.84842183       0.62140952 
          0.59168325       0.18259862       0.70387853 
          0.67516257       0.08828190       0.32297498 
          0.58702455       0.17928270       0.55438256 
          0.67354764       0.09201585       0.47177798 
          0.58669021       0.17632126       0.39144919 
          0.65558436       0.07418328       0.63844279 
          0.52668025       0.37080808       0.71777587 
          0.67237398       0.33835504       0.32193076 
          0.57611577       0.41001384       0.55333416 
          0.67262349       0.33037132       0.46976550 
          0.58906855       0.42015179       0.39370496 
          0.66011398       0.33973153       0.63784947 
          0.52950442       0.65492391       0.71835190 
          0.67640575       0.59281120       0.32386186 
          0.59411059       0.67851105       0.54793547 
          0.67567715       0.58459711       0.46948981 
          0.58935343       0.67143197       0.39158265 
          0.66855714       0.59158559       0.62962044 
          0.56683379       0.89107916       0.69982256 
          0.67400071       0.84007937       0.32139809 
          0.58841149       0.91560554       0.55438023 
          0.67516644       0.84690030       0.46818730 
          0.58700669       0.91642189       0.39318150 
          0.67762237       0.84828964       0.63057789 
          0.84808937       0.18249852       0.68838716 
          0.91837511       0.08703034       0.32237216 
          0.83969979       0.17426970       0.55165820 
          0.91239480       0.07987782       0.47162986 
          0.84407378       0.17488558       0.39691877 
          0.89751392       0.07734645       0.62093067 
          0.83389892       0.41821403       0.69617856 
          0.91614959       0.33535574       0.32261656 
          0.83084997       0.42262414       0.55528874 
          0.90637603       0.33145307       0.46856307 
          0.83776670       0.42008445       0.39630419 
          0.91501751       0.33854764       0.63150337 
          0.82528239       0.66838410       0.70212487 
          0.92598355       0.58696867       0.32311870 
          0.82959206       0.66282049       0.54866401 
          0.92045471       0.58564176       0.47394475 
          0.84149072       0.67084883       0.39707699 
          0.92842885       0.58869305       0.63131795 
          0.83885226       0.92595076       0.69909083 
          0.92523090       0.84315095       0.32253234 
          0.83362296       0.91724146       0.55279899 
          0.91767042       0.83598746       0.47498554 
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