vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 02 
  18:57:08 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.32000000      0.73000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
            7.66310000       0.00000000       0.00000000 
            0.00000000      19.66310000       0.00000000 
            0.00000000       0.00000000      10.83726000 
    
       1632.96160543 
    
            0.13049549       0.00000000       0.00000000 
            0.00000000       0.05085668       0.00000000 
            0.00000000       0.00000000       0.09227425 
    
   
   
           0.23275051       0.23693303       0.05665135 
           0.50184531       0.01613466       0.04739855 
           0.48926865       0.30360710       0.22135642 
           0.03979991       0.79645849       0.06383761 
           0.10855790       0.05505465       0.30473588 
           0.38957278       0.36860132       0.14063986 
           0.44758666       0.36527979       0.23459924 
           0.29634954       0.98685178       0.51996305 
           0.10038154       0.77202445       0.22846939 
           0.18291972       0.93194401       0.39239090 
           0.58315540       0.05635782       0.84397748 
           0.24253849       0.14698515       0.74775746 
           0.86278779       0.79544323       0.50819552 
           0.35551839       0.90858727       0.88650404 
           0.47724623       0.48942517       0.03471688 
           0.05892685       0.82113561       0.30274194 
           0.93054733       0.21413703       0.03705169 
           0.09558666       0.67279955       0.60840111 
           0.22945931       0.74859693       0.64662960 
           0.41253875       0.48446267       0.38015852 
           0.16096645       0.32321996       0.91669307 
           0.26074463       0.39591313       0.76819879 
           0.43790483       0.39064912       0.92432229 
           0.31529706       0.36339930       0.71185306 
           0.79305407       0.63632331       0.07993230 
           0.14269056       0.81710387       0.62995830 
           0.25238794       0.01645790       0.58395921 
           0.45915555       0.38717707       0.93734867 
           0.82083596       0.00500790       0.07699050 
           0.17113311       0.36431122       0.43937655 
           0.25339779       0.67744564       0.25657415 
           0.75130423       0.01339271       0.02489551 
           0.19928142       0.98154507       0.12608634 
           0.48901484       0.93185781       0.33195255 
           0.91092159       0.63404411       0.97756987 
   
  
  
           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 
  
 
 
  
          2        1        2 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       1.00000000       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       0.00000000       0.50000000 
          0.50000000       0.00000000       0.50000000 
  
  
          0.25000000 
          0.25000000 
          0.25000000 
          0.25000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       605.39200000
         0.00001000
       38
       10
      105
       -1
       -1
       136.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         2
     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
     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
           0.00000002
           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
   
  
  
       40
       96
       54
       80
      192
      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
         1.11000000      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  
        28.08500000      1.00000000     16.00000000
         0.00000000      0.00000000      0.00000000
         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
        27.99362752
         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  
  
 
 
        35 
         3 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    H    2
    H    2
    O    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      32Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       2H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       1O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
           7.66310000       0.00000000       0.00000000 
           0.00000000      19.66310000       0.00000000 
           0.00000000       0.00000000      10.83726000 
   
      1632.96160543 
   
           0.13049549       0.00000000       0.00000000 
           0.00000000       0.05085668       0.00000000 
           0.00000000       0.00000000       0.09227425 
   
  
  
          0.23275051       0.23693303       0.05665135 
          0.50184531       0.01613466       0.04739855 
          0.48926865       0.30360710       0.22135642 
          0.03979991       0.79645849       0.06383761 
          0.10855790       0.05505465       0.30473588 
          0.38957278       0.36860132       0.14063986 
          0.44758666       0.36527979       0.23459924 
          0.29634954       0.98685178       0.51996305 
          0.10038154       0.77202445       0.22846939 
          0.18291972       0.93194401       0.39239090 
          0.58315540       0.05635782       0.84397748 
          0.24253849       0.14698515       0.74775746 
          0.86278779       0.79544323       0.50819552 
          0.35551839       0.90858727       0.88650404 
          0.47724623       0.48942517       0.03471688 
          0.05892685       0.82113561       0.30274194 
          0.93054733       0.21413703       0.03705169 
          0.09558666       0.67279955       0.60840111 
          0.22945931       0.74859693       0.64662960 
          0.41253875       0.48446267       0.38015852 
          0.16096645       0.32321996       0.91669307 
          0.26074463       0.39591313       0.76819879 
          0.43790483       0.39064912       0.92432229 
          0.31529706       0.36339930       0.71185306 
          0.79305407       0.63632331       0.07993230 
          0.14269056       0.81710387       0.62995830 
          0.25238794       0.01645790       0.58395921 
          0.45915555       0.38717707       0.93734867 
          0.82083596       0.00500790       0.07699050 
          0.17113311       0.36431122       0.43937655 
          0.25339779       0.67744564       0.25657415 
          0.75130423       0.01339271       0.02489551 
          0.19928142       0.98154507       0.12608634 
          0.48901484       0.93185781       0.33195255 
          0.91092159       0.63404411       0.97756987 
  
 
 
  
      10.98   11.01
      12.09   12.11
   
         24.76344702 
        120.23711170 
      -2138.84018529 
       -286.08255383 
       3167.08814863 
      -2605.71786812 
          0.01273740 
       -257.22005860 
       3755.32434067 
       1779.56511959 
       1779.55238219 
       1779.56087379 
   
  
  
      16.22   16.25
      16.22   16.25
   
       1090.92832781 
       1090.94888017 
       1090.93517860 
   
  
  
      19.50   19.53
      19.50   19.53
   
        918.75372980 
        918.76094305 
        918.75613421 
   
  
  
      16.30   16.34
      16.30   16.34
   
        904.95454241 
        904.98414683 
        904.96441055 
   
  
  
      16.55   16.59
      16.71   16.75
   
        904.43078646 
        904.46120033 
        904.44092441 
   
  
  
      17.46   17.53
      18.25   18.33
   
        970.30017225 
        970.31559689 
        970.30531380 
   
  
  
      16.08   16.11
      17.08   17.12
   
        979.60487169 
        979.62991252 
        979.61321863 
   
  
  
      17.04   17.08
      17.87   17.91
   
        973.49131716 
        973.51933646 
        973.50065693 
   
  
  
      15.49   15.54
      16.31   16.36
   
       1040.88871914 
       1040.89444320 
       1040.89062716 
   
  
  
      15.29   15.34
      16.08   16.13
   
       1040.40755546 
       1040.45136352 
       1040.42215815 
   
  
  
      17.20   17.26
      18.05   18.11
   
       1040.26371864 
       1040.30904960 
       1040.27882896 
   
  
  
      16.23   16.28
      17.11   17.16
   
       1040.25350302 
       1040.27648177 
       1040.26116260 
   
  
  
      16.68   16.71
      17.62   17.66
   
       1041.60484307 
       1041.63473133 
       1041.61480582 
   
  
  
      14.25   14.29
      15.06   15.10
   
       1044.95200549 
       1044.95368209 
       1044.95256436 
   
  
  
      13.96   14.00
      14.79   14.84
   
       1043.84805994 
       1043.83452225 
       1043.84354738 
   
  
  
      13.67   13.72
      14.50   14.55
   
       1041.02431549 
       1041.00886541 
       1041.01916546 
   
  
  
      14.18   14.24
      15.01   15.07
   
       1046.29703239 
       1046.29001913 
       1046.29469464 
   
  
  
      16.61   16.65
      17.50   17.54
   
       1046.14471876 
       1046.12619898 
       1046.13854550 
   
  
  
      13.58   13.62
      14.41   14.45
   
       1039.33160172 
       1039.36281310 
       1039.34200552 
   
  
  
      16.29   16.34
      17.13   17.19
   
       1037.62852018 
       1037.65563475 
       1037.63755837 
   
  
  
      14.07   14.11
      14.89   14.94
   
       1036.46308035 
       1036.44659407 
       1036.45758493 
   
  
  
      13.64   13.70
      14.49   14.54
   
       1040.42809003 
       1040.40644732 
       1040.42087579 
   
  
  
      16.15   16.20
      17.05   17.11
   
       1043.35039517 
       1043.30765789 
       1043.33614941 
   
  
  
      13.71   13.75
      14.55   14.60
   
       1036.55966810 
       1036.52606761 
       1036.54846793 
   
  
  
      14.80   14.84
      15.65   15.69
   
       1035.75861958 
       1035.74461314 
       1035.75395077 
   
  
  
      14.44   14.47
      15.30   15.33
   
       1044.34416396 
       1044.31789163 
       1044.33540651 
   
  
  
      15.83   15.87
      16.69   16.73
   
       1043.78790804 
       1043.77837196 
       1043.78472935 
   
  
  
      14.34   14.38
      15.43   15.46
   
       1041.54480016 
       1041.53849112 
       1041.54269715 
   
  
  
      14.41   14.47
      15.56   15.62
   
       1044.00541774 
       1044.01566750 
       1044.00883433 
   
  
  
      16.69   16.74
      17.65   17.70
   
       1044.64529670 
       1044.64254199 
       1044.64437846 
   
  
  
      13.31   13.36
      14.16   14.22
   
       1043.44664940 
       1043.44278437 
       1043.44536106 
   
  
  
      14.48   14.53
      15.33   15.38
   
       1042.10756935 
       1042.09951499 
       1042.10488457 
   
  
  
      14.70   14.76
      15.56   15.62
   
       1038.32448807 
       1038.29400292 
       1038.31432635 
   
  
  
      16.90   16.93
      17.75   17.79
   
       1036.29121809 
       1036.24840717 
       1036.27694778 
   
  
  
      14.12   14.17
      14.99   15.03
   
       1034.64272662 
       1034.60173338 
       1034.62906221 
   
  
  
      11.88   11.93
      12.77   12.81
   
       1034.00495111 
       1033.96085909 
       1033.99025377 
   
  
  
      10.76   10.80
      11.61   11.65
   
       1033.12303929 
       1033.07960723 
       1033.10856194 
   
  
  
      12.78   12.84
      13.64   13.69
   
       1032.44652247 
       1032.40267346 
       1032.43190614 
   
  
  
      12.05   12.10
      12.90   12.95
   
       1031.15349919 
       1031.10939272 
       1031.13879703 
   
  
  
      13.47   13.52
      14.36   14.41
   
       1027.38136428 
       1027.35060716 
       1027.37111191 
   
  
  
      13.06   13.11
      13.97   14.02
   
       1027.24287244 
       1027.21214190 
       1027.23262893 
   
  
  
      15.46   15.52
      16.46   16.52
   
       1027.25704590 
       1027.22626352 
       1027.24678511 
   
  
  
      14.07   14.13
      15.24   15.31
   
       1027.23171259 
       1027.20125782 
       1027.22156100 
   
  
  
      11.63   11.69
      12.55   12.61
   
       1027.14659804 
       1027.11736658 
       1027.13685422 
   
  
  
      11.33   11.37
      12.39   12.42
   
       1027.81333970 
       1027.79264135 
       1027.80644025 
   
  
  
      11.60   11.65
      12.68   12.73
   
       1027.82170862 
       1027.80199091 
       1027.81513605 
   
  
  
      11.06   11.09
      12.10   12.14
   
       1025.53263964 
       1025.51785704 
       1025.52771211 
   
  
  
      11.11   11.15
      12.11   12.14
   
       1024.86062242 
       1024.84875639 
       1024.85666708 
   
  
  
      11.80   11.83
      12.84   12.87
   
       1023.82946710 
       1023.81868954 
       1023.82587458 
   
  
  
      10.41   10.44
      11.33   11.36
   
       1022.62897900 
       1022.61354571 
       1022.62383457 
   
  
  
      10.10   10.13
      11.08   11.10
   
       1022.53839182 
       1022.52320156 
       1022.53332840 
   
  
  
      10.60   10.64
      11.56   11.61
   
       1022.17343305 
       1022.15858833 
       1022.16848481 
   
  
  
      11.52   11.55
      12.59   12.62
   
       1022.10369468 
       1022.08380533 
       1022.09706490 
   
  
  
      10.99   11.04
      11.89   11.94
   
       1022.07960569 
       1022.05915934 
       1022.07279024 
   
  
  
      10.94   10.98
      11.94   11.98
   
       1021.05930078 
       1021.03762063 
       1021.05207406 
   
  
  
      10.02   10.06
      10.98   11.01
   
       1027.84526524 
       1027.85272492 
       1027.84775180 
   
  
  
      11.04   11.08
      11.99   12.03
   
       1028.56046793 
       1028.59609457 
       1028.57234348 
   
  
  
      11.18   11.21
      12.08   12.10
   
       1029.88655231 
       1029.91259296 
       1029.89523253 
   
  
  
       9.45    9.48
      10.37   10.40
   
       1027.98057374 
       1028.00745034 
       1027.98953260 
   
  
  
       9.38    9.42
      10.30   10.33
   
       1026.42326953 
       1026.45602003 
       1026.43418637 
   
  
  
       9.92    9.96
      10.84   10.88
   
       1024.42453865 
       1024.45062138 
       1024.43323290 
   
  
  
      10.14   10.18
      11.18   11.21
   
       1028.52305323 
       1028.53575190 
       1028.52728612 
   
  
  
       9.43    9.46
      10.34   10.37
   
       1034.18967141 
       1034.21703603 
       1034.19879295 
   
  
  
      11.52   11.56
      12.62   12.66
   
       1035.43735099 
       1035.46672237 
       1035.44714145 
   
  
  
      10.76   10.80
      11.90   11.94
   
       1035.38551320 
       1035.41035046 
       1035.39379229 
   
  
  
      10.65   10.67
      11.63   11.65
   
       1035.12638400 
       1035.16914350 
       1035.14063717 
   
  
  
      10.98   11.00
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       1036.12721612 
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      11.43   11.46
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       1036.71540115 
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       9.24    9.26
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       1039.46782548 
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       9.91    9.93
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       1047.28196841 
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      12.45   12.47
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       9.79    9.82
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       1057.77938397 
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      10.94   10.97
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       1037.49260047 
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      10.16   10.19
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       1041.40133961 
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      11.32   11.34
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       1043.15065307 
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       9.78    9.83
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       1045.13772265 
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      12.30   12.32
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       1034.33415732 
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      10.67   10.70
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       1063.23576811 
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       9.03    9.06
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       1125.24047425 
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      14.10   14.12
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       -974.04598128 
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       9.72    9.74
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        631.71876643 
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      10.36   10.40
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       1096.54888643 
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      11.46   11.48
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       1103.02237550 
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      12.75   12.77
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       9.83    9.85
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      11.80   11.83
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       1095.29872206 
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      10.59   10.63
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       1085.73608914 
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      10.39   10.42
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       1068.45482769 
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      15.34   15.35
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     -22085.11522211 
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