vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 01 02 
  18:57:13 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.73000000      0.72000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
            8.34760000       0.00000000       0.00000000 
            0.00000000      17.99890000       0.00000000 
            0.00000000       0.00000000       4.17380000 
    
        627.10350651 
    
            0.11979491       0.00000000       0.00000000 
            0.00000000       0.05555895       0.00000000 
            0.00000000       0.00000000       0.23958982 
    
   
   
           0.48899211       0.97630043       0.51158942 
           0.95251305       0.61824751       0.75745060 
           0.08868012       0.25425274       0.36396772 
           0.25047618       0.52296584       0.94138677 
           0.21598650       0.72507518       0.75592361 
           0.74374428       0.34960464       0.47401947 
           0.46618675       0.69396453       0.66564448 
           0.81276460       0.77328552       0.08098317 
           0.29784030       0.20829756       0.47361528 
           0.49261678       0.96694638       0.92590460 
           0.86833808       0.72903306       0.21370426 
           0.02222483       0.50578978       0.44537055 
           0.38946857       0.16452476       0.07604190 
           0.07140426       0.51485277       0.74301828 
           0.31930716       0.68578782       0.01513595 
           0.62075333       0.49743906       0.95275625 
           0.39180067       0.81947921       0.03025231 
           0.44103060       0.76146057       0.27460106 
           0.15152364       0.91979187       0.20830760 
           0.42910919       0.39516596       0.95003169 
           0.94521282       0.61526297       0.72076677 
           0.28004137       0.73397470       0.33489191 
           0.35294834       0.35057368       0.61577501 
           0.67949220       0.04858273       0.71952804 
           0.79739444       0.43224971       0.02656652 
           0.94320771       0.08563667       0.60001323 
           0.18874482       0.17849286       0.14649019 
           0.75012825       0.41550877       0.53672601 
           0.01359385       0.04115879       0.12993882 
           0.41938952       0.12272315       0.66263610 
           0.03746802       0.25145269       0.22424824 
           0.43746940       0.03687566       0.72092256 
           0.27406360       0.21892892       0.39788549 
           0.22589572       0.53020953       0.72411370 
           0.01444330       0.10162197       0.00832921 
           0.10362066       0.56939432       0.07073280 
           0.86560923       0.37275972       0.79400337 
           0.80715976       0.02923122       0.47006912 
           0.95547957       0.22729341       0.52463295 
   
  
  
           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 
  
 
 
  
          2        1        4 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       0.25000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.00000000       0.25000000 
          0.50000000       0.00000000       0.25000000 
          0.00000000       0.00000000       0.50000000 
          0.50000000       0.00000000       0.50000000 
  
  
          0.12500000 
          0.12500000 
          0.25000000 
          0.25000000 
          0.12500000 
          0.12500000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       613.61400000
         0.00001000
       38
       10
      120
       -1
       -1
       201.00000000
        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
     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
   
  
  
       42
       90
       20
       84
      180
       40
    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      0.72000000      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  
        28.08500000     16.00000000     18.99800000      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
         9.64774625
         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  
  
 
 
        39 
         4 
  
   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
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    F    3
    H    4
    H    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      12Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
      24O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       1F      18.99800000      7.00000000  PAW_PBE F 08Apr2002                   
       2H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
           8.34760000       0.00000000       0.00000000 
           0.00000000      17.99890000       0.00000000 
           0.00000000       0.00000000       4.17380000 
   
       627.10350651 
   
           0.11979491       0.00000000       0.00000000 
           0.00000000       0.05555895       0.00000000 
           0.00000000       0.00000000       0.23958982 
   
  
  
          0.48899211       0.97630043       0.51158942 
          0.95251305       0.61824751       0.75745060 
          0.08868012       0.25425274       0.36396772 
          0.25047618       0.52296584       0.94138677 
          0.21598650       0.72507518       0.75592361 
          0.74374428       0.34960464       0.47401947 
          0.46618675       0.69396453       0.66564448 
          0.81276460       0.77328552       0.08098317 
          0.29784030       0.20829756       0.47361528 
          0.49261678       0.96694638       0.92590460 
          0.86833808       0.72903306       0.21370426 
          0.02222483       0.50578978       0.44537055 
          0.38946857       0.16452476       0.07604190 
          0.07140426       0.51485277       0.74301828 
          0.31930716       0.68578782       0.01513595 
          0.62075333       0.49743906       0.95275625 
          0.39180067       0.81947921       0.03025231 
          0.44103060       0.76146057       0.27460106 
          0.15152364       0.91979187       0.20830760 
          0.42910919       0.39516596       0.95003169 
          0.94521282       0.61526297       0.72076677 
          0.28004137       0.73397470       0.33489191 
          0.35294834       0.35057368       0.61577501 
          0.67949220       0.04858273       0.71952804 
          0.79739444       0.43224971       0.02656652 
          0.94320771       0.08563667       0.60001323 
          0.18874482       0.17849286       0.14649019 
          0.75012825       0.41550877       0.53672601 
          0.01359385       0.04115879       0.12993882 
          0.41938952       0.12272315       0.66263610 
          0.03746802       0.25145269       0.22424824 
          0.43746940       0.03687566       0.72092256 
          0.27406360       0.21892892       0.39788549 
          0.22589572       0.53020953       0.72411370 
          0.01444330       0.10162197       0.00832921 
          0.10362066       0.56939432       0.07073280 
          0.86560923       0.37275972       0.79400337 
          0.80715976       0.02923122       0.47006912 
          0.95547957       0.22729341       0.52463295 
  
 
 
  
      10.24   10.31
      10.30   10.37
   
        220.12430006 
      -1117.43692652 
      -8017.77072019 
        587.58675503 
       9918.14890617 
      -9755.31695524 
          0.01091520 
       -638.21782978 
      12295.51263302 
       3492.64107777 
       3492.63016257 
       3492.63743937 
   
  
  
      11.91   11.92
      11.91   11.92
   
       1872.07718219 
       1872.08167036 
       1872.07867825 
   
  
  
      11.33   11.34
      11.33   11.34
   
       1696.50625508 
       1696.52690228 
       1696.51313748 
   
  
  
      12.07   12.07
      12.07   12.07
   
       1689.66042309 
       1689.69169875 
       1689.67084831 
   
  
  
      12.22   12.23
      12.25   12.25
   
       1689.42558762 
       1689.45666493 
       1689.43594672 
   
  
  
      10.43   10.43
      10.52   10.52
   
       1786.79561453 
       1786.85368712 
       1786.81497206 
   
  
  
      14.27   14.27
      14.35   14.36
   
       1328.59964031 
       1328.59619337 
       1328.59849133 
   
  
  
      15.72   15.72
      15.81   15.81
   
       1601.20443320 
       1601.20526439 
       1601.20471026 
   
  
  
      11.76   11.77
      11.85   11.86
   
       1516.59031436 
       1516.55079382 
       1516.57714084 
   
  
  
      11.76   11.76
      11.85   11.85
   
       1523.20994016 
       1523.18026233 
       1523.20004755 
   
  
  
      12.15   12.16
      12.24   12.24
   
       1071.49025856 
       1071.51446153 
       1071.49832621 
   
  
  
      13.80   13.81
      13.89   13.90
   
        334.74413919 
        334.73119899 
        334.73982579 
   
  
  
      12.76   12.76
      12.85   12.85
   
       1254.25965611 
       1254.26734340 
       1254.26221854 
   
  
  
      11.77   11.78
      11.86   11.87
   
        946.15500767 
        946.14286234 
        946.15095923 
   
  
  
      12.33   12.33
      12.42   12.42
   
        902.26679612 
        902.28008173 
        902.27122466 
   
  
  
      12.23   12.23
      12.31   12.32
   
        876.17082263 
        876.14355004 
        876.16173177 
   
  
  
      11.44   11.44
      11.53   11.53
   
       1090.00216278 
       1090.00022661 
       1090.00151739 
   
  
  
      12.01   12.01
      12.10   12.10
   
        981.38285853 
        981.37534569 
        981.38035425 
   
  
  
      15.09   15.09
      15.18   15.18
   
     -13072.60443591 
     -13072.59603497 
     -13072.60163560 
   
  
  
      10.74   10.75
      10.83   10.83
   
        145.82324253 
        145.83751149 
        145.82799885 
   
  
  
      10.74   10.74
      10.82   10.83
   
        301.47976853 
        301.46492456 
        301.47482054 
   
  
  
      13.07   13.08
      13.16   13.16
   
       -257.53365578 
       -257.52259913 
       -257.52997023 
   
  
  
      13.92   13.92
      14.01   14.01
   
     -26572.31436810 
     -26572.28081475 
     -26572.30318365 
   
  
  
      12.50   12.50
      12.59   12.59
   
     -56193.34522190 
     -56193.36345250 
     -56193.35129876 
   
  
  
      12.37   12.37
      12.46   12.46
   
     -55697.12612081 
     -55697.14415143 
     -55697.13213102 
   
  
  
       9.31    9.31
       9.40    9.41
   
        161.05136460 
        161.04899058 
        161.05057326 
   
  
  
       9.26    9.27
       9.35    9.35
   
        322.78353497 
        322.79193911 
        322.78633635 
   
  
  
      14.28   14.28
      14.36   14.37
   
     -90723.09019283 
     -90723.08304772 
     -90723.08781113 
   
  
  
       8.76    8.76
       8.85    8.85
   
       1087.62783505 
       1087.63161189 
       1087.62909400 
   
  
  
       9.28    9.29
       9.38    9.38
   
        708.44445726 
        708.44106688 
        708.44332713 
   
  
  
       5.44    5.45
       5.53    5.54
   
        745.79955397 
        745.79765627 
        745.79892140 
   
  
  
       4.57    4.58
       4.65    4.66
   
      -1317.22953900 
      -1317.24737384 
      -1317.23548394 
   
  
  
       5.06    5.07
       5.15    5.15
   
    **************** 
    **************** 
    **************** 
   
  
  
       3.82    3.83
       3.90    3.91
   
      -3066.74786836 
      -3066.74228991 
      -3066.74600888 
   
  
  
       4.65    4.66
       4.73    4.74
   
      -2701.62992838 
      -2701.63704881 
      -2701.63230186 
   
  
  
       4.29    4.29
       4.37    4.38
   
     -12653.38353579 
     -12653.38374563 
     -12653.38360574 
   
  
  
       4.30    4.31
       4.39    4.39
   
    **************** 
    **************** 
    **************** 
   
  
  
       4.36    4.37
       4.44    4.45
   
    -188267.87104148 
    -188267.85697074 
    -188267.86635123 
   
  
  
       4.23    4.23
       4.31    4.31
   
     -54349.49079199 
     -54349.48119471 
     -54349.48759290 
   
  
  
       4.23    4.23
       4.31    4.31
   
    -905430.38722232 
    -905430.39094483 
    -905430.38846316 
   
  
  
       4.18    4.18
       4.27    4.27
   
    -945106.57787906 
    -945106.56377432 
    -945106.57317748 
   
  
  
       3.20    3.21
       3.29    3.29
   
    -578353.90929810 
    -578353.91372278 
    -578353.91077299 
   
  
  
       2.56    2.57
       2.64    2.65
   
    -504330.97109881 
    -504330.97254829 
    -504330.97158197 
   
  
  
       2.19    2.19
       2.26    2.26
   
     -54817.03619545 
     -54817.04072961 
     -54817.03770683 
   
  
  
       2.49    2.49
       2.58    2.58
   
     -84967.39144610 
     -84967.37923077 
     -84967.38737432 
   
  
  
       2.44    2.44
       2.51    2.52
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.67    2.67
       2.75    2.75
   
    -911038.28756130 
    -911038.27559906 
    -911038.28357389 
   
  
  
       2.37    2.38
       2.45    2.46
   
    -575346.68650928 
    -575346.68795878 
    -575346.68699245 
   
  
  
       2.44    2.44
       2.52    2.52
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.46    2.46
       2.54    2.54
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.48    2.49
       2.56    2.56
   
     -67765.89985866 
     -67765.87234693 
     -67765.89068808 
   
  
  
       2.60    2.61
       2.69    2.69
   
     -91591.23582958 
     -91591.24657588 
     -91591.23941168 
   
  
  
       2.68    2.68
       2.76    2.76
   
    -340155.97640969 
    -340155.95556684 
    -340155.96946208 
   
  
  
       2.64    2.65
       2.72    2.73
   
    -924188.31310767 
    -924188.31456009 
    -924188.31359181 
   
  
  
       2.83    2.83
       2.91    2.91
   
    -499022.53602535 
    -499022.52192065 
    -499022.53132378 
   
  
  
       2.23    2.24
       2.31    2.31
   
    -275716.83523648 
    -275716.82113175 
    -275716.83053490 
   
  
  
       2.36    2.36
       2.43    2.44
   
    -479492.63684319 
    -479492.63490989 
    -479492.63619876 
   
  
  
       2.48    2.49
       2.56    2.57
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.66    2.66
       2.74    2.74
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.54    2.54
       2.62    2.62
   
    -775495.84685585 
    -775495.83275411 
    -775495.84215527 
   
  
  
       2.36    2.37
       2.44    2.44
   
    -574609.97022437 
    -574609.97461287 
    -574609.97168720 
   
  
  
       2.50    2.50
       2.57    2.58
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.29    2.29
       2.37    2.37
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.50    2.50
       2.58    2.58
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.33    2.33
       2.40    2.41
   
    -844610.15777566 
    -844610.14708664 
    -844610.15421265 
   
  
  
       2.30    2.31
       2.38    2.38
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.28    2.28
       2.36    2.36
   
    -465093.49041108 
    -465093.47739225 
    -465093.48607147 
   
  
  
       2.50    2.51
       2.58    2.59
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.29    2.29
       2.37    2.37
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.45    2.45
       2.53    2.53
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.36    2.36
       2.44    2.44
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.37    2.37
       2.45    2.45
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.49    2.50
       2.57    2.58
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.53    2.54
       2.62    2.62
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.73    2.73
       2.82    2.82
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.58    2.58
       2.66    2.66
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.57    2.57
       2.65    2.65
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.87    2.87
       2.95    2.95
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.49    2.49
       2.58    2.58
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.75    2.76
       2.83    2.84
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.67    2.68
       2.76    2.76
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.86    2.87
       2.94    2.95
   
    **************** 
    **************** 
    **************** 
   
  
  
       3.11    3.11
       3.19    3.19
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.70    2.70
       2.78    2.79
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.89    2.89
       2.97    2.98
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.67    2.68
       2.76    2.76
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.80    2.80
       2.88    2.88
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.66    2.66
       2.74    2.74
   
    **************** 
    **************** 
    **************** 
   
  
  
       3.00    3.00
       3.08    3.09
   
    **************** 
    **************** 
    **************** 
   
  
  
       3.22    3.22
       3.31    3.31
   
    **************** 
    **************** 
    **************** 
   
  
  
       3.11    3.11
       3.19    3.19
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.95    2.95
       3.03    3.04
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.95    2.95
       3.04    3.04
   
    **************** 
    **************** 
    **************** 
   
  
  
       3.19    3.19
       3.27    3.28
   
    **************** 
    **************** 
    **************** 
   
  
  
       3.03    3.03
       3.11    3.12
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.94    2.94
       3.02    3.03
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.86    2.87
       2.95    2.96
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.92    2.92
       3.00    3.01
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.74    2.74
       2.82    2.82
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.77    2.77
       2.86    2.86
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.86    2.86
       2.94    2.95
   
    **************** 
    **************** 
    **************** 
   
  
  
       3.00    3.00
       3.08    3.09
   
    **************** 
    **************** 
    **************** 
   
  
  
       3.01    3.01
       3.10    3.10
   
    **************** 
    **************** 
    **************** 
   
  
  
       3.13    3.13
       3.21    3.22
   
    **************** 
    **************** 
    **************** 
   
  
  
       2.95    2.96
       3.05    3.05
   
    **************** 
    **************** 
    ****************