vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 04 26 
  23:52:33 
 
 
  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      0.82000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
            7.66310000       0.00000000       0.00000000 
            0.00000000      25.32620000       0.00000000 
            0.00000000       0.00000000       5.41863000 
    
       1051.63255568 
    
            0.13049549       0.00000000       0.00000000 
            0.00000000       0.03948480       0.00000000 
            0.00000000       0.00000000       0.18454849 
    
   
   
           0.95164417       0.24346717       0.13590840 
           0.28903576       0.24007742       0.43928273 
           0.32450984       0.15196694       0.47070207 
           0.56290243       0.38278445       0.18073146 
           0.48814241       0.62428823       0.90200867 
           0.27589109       0.72581662       0.38840109 
           0.32296683       0.31614115       0.05383126 
           0.86590160       0.48117056       0.21487677 
           0.25611305       0.23467886       0.44311313 
           0.56170785       0.14152797       0.41888875 
           0.04381728       0.37127203       0.53362901 
           0.80964626       0.09758611       0.46318151 
           0.76937088       0.33364129       0.20786319 
           0.89813669       0.38632386       0.35085458 
           0.90883343       0.21189137       0.80965313 
           0.08772464       0.24759247       0.56703621 
           0.73922209       0.70434516       0.55387310 
           0.69813870       0.64683179       0.47508653 
           0.76240494       0.75790329       0.73053249 
           0.87255357       0.34169388       0.89558579 
           0.31426780       0.52298808       0.67108587 
           0.23207497       0.15840173       0.35578767 
           0.04836616       0.07651177       0.67538594 
           0.42396301       0.12137863       0.16924734 
           0.30111270       0.84594249       0.25955970 
           0.64119096       0.15066356       0.96723517 
           0.78224101       0.08511970       0.09408768 
           0.96824650       0.15070802       0.81835669 
           0.32432671       0.01095711       0.28375022 
           0.59750924       0.99391434       0.85734021 
           0.61942271       0.41207202       0.41847598 
           0.38194401       0.18050841       0.76403304 
           0.49704969       0.20381569       0.21832679 
           0.73420248       0.19991796       0.78277699 
           0.11883584       0.11767056       0.34507749 
           0.29422428       0.34801323       0.01444221 
           0.29500512       0.15760611       0.34878100 
           0.83936038       0.02286146       0.72324168 
   
  
  
           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 
  
 
 
  
          2        1        3 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       0.33333333 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.00000000       0.33333333 
          0.50000000       0.00000000       0.33333333 
  
  
          0.16666667 
          0.16666667 
          0.33333333 
          0.33333333 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       605.39200000
         0.00001000
       38
       10
       93
       -1
       -1
       142.00000000
        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
     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
           0.00000003
           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
      126
       28
       80
      252
       56
    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      0.82000000      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
  
  
        3
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000     16.00000000     10.81100000      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
        16.60472456
         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  
  
 
 
        38 
         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
    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
    B    3
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      24Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       6O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       1B      10.81100000      3.00000000  PAW_PBE B 06Sep2000                   
       7H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
           7.66310000       0.00000000       0.00000000 
           0.00000000      25.32620000       0.00000000 
           0.00000000       0.00000000       5.41863000 
   
      1051.63255568 
   
           0.13049549       0.00000000       0.00000000 
           0.00000000       0.03948480       0.00000000 
           0.00000000       0.00000000       0.18454849 
   
  
  
          0.95164417       0.24346717       0.13590840 
          0.28903576       0.24007742       0.43928273 
          0.32450984       0.15196694       0.47070207 
          0.56290243       0.38278445       0.18073146 
          0.48814241       0.62428823       0.90200867 
          0.27589109       0.72581662       0.38840109 
          0.32296683       0.31614115       0.05383126 
          0.86590160       0.48117056       0.21487677 
          0.25611305       0.23467886       0.44311313 
          0.56170785       0.14152797       0.41888875 
          0.04381728       0.37127203       0.53362901 
          0.80964626       0.09758611       0.46318151 
          0.76937088       0.33364129       0.20786319 
          0.89813669       0.38632386       0.35085458 
          0.90883343       0.21189137       0.80965313 
          0.08772464       0.24759247       0.56703621 
          0.73922209       0.70434516       0.55387310 
          0.69813870       0.64683179       0.47508653 
          0.76240494       0.75790329       0.73053249 
          0.87255357       0.34169388       0.89558579 
          0.31426780       0.52298808       0.67108587 
          0.23207497       0.15840173       0.35578767 
          0.04836616       0.07651177       0.67538594 
          0.42396301       0.12137863       0.16924734 
          0.30111270       0.84594249       0.25955970 
          0.64119096       0.15066356       0.96723517 
          0.78224101       0.08511970       0.09408768 
          0.96824650       0.15070802       0.81835669 
          0.32432671       0.01095711       0.28375022 
          0.59750924       0.99391434       0.85734021 
          0.61942271       0.41207202       0.41847598 
          0.38194401       0.18050841       0.76403304 
          0.49704969       0.20381569       0.21832679 
          0.73420248       0.19991796       0.78277699 
          0.11883584       0.11767056       0.34507749 
          0.29422428       0.34801323       0.01444221 
          0.29500512       0.15760611       0.34878100 
          0.83936038       0.02286146       0.72324168 
  
 
 
  
       5.54    5.55
       5.80    5.81
   
         51.43466856 
       6868.53201081 
     -10757.58069931 
        -46.35409400 
       4252.70610966 
      -3840.46619439 
         -0.01903905 
       -172.38078042 
       5225.67581321 
       1581.54779505 
       1581.56683410 
       1581.55414140 
   
  
  
       7.31    7.32
       7.31    7.32
   
        734.33275024 
        734.31681775 
        734.32743941 
   
  
  
       8.56    8.57
       8.56    8.57
   
        538.68191084 
        538.67699663 
        538.68027277 
   
  
  
       7.44    7.45
       7.44    7.45
   
        523.47060486 
        523.46482500 
        523.46867824 
   
  
  
       7.76    7.77
       7.82    7.82
   
        522.72879055 
        522.71686114 
        522.72481408 
   
  
  
       8.71    8.72
       8.95    8.96
   
        298.64070338 
        298.63808310 
        298.63982996 
   
  
  
       8.93    8.94
       9.18    9.19
   
       -511.90722480 
       -511.88314552 
       -511.89919837 
   
  
  
       7.31    7.32
       7.56    7.58
   
        418.95653125 
        418.98958680 
        418.96754977 
   
  
  
       7.17    7.20
       7.41    7.45
   
        629.30794764 
        629.31902756 
        629.31164095 
   
  
  
       6.95    6.99
       7.19    7.24
   
        574.56105056 
        574.57312741 
        574.56507618 
   
  
  
       6.93    6.97
       7.18    7.22
   
        590.38848185 
        590.38102975 
        590.38599782 
   
  
  
       6.59    6.61
       6.84    6.86
   
        592.66255675 
        592.65142580 
        592.65884644 
   
  
  
       6.48    6.50
       6.72    6.74
   
        598.76045400 
        598.74706308 
        598.75599036 
   
  
  
       6.65    6.69
       6.90    6.94
   
        586.71642328 
        586.75221450 
        586.72835369 
   
  
  
       6.47    6.50
       6.72    6.76
   
        599.98828440 
        600.01528502 
        599.99728461 
   
  
  
       6.66    6.69
       6.94    6.97
   
        547.13920569 
        547.12109606 
        547.13316915 
   
  
  
       6.22    6.26
       6.49    6.53
   
        520.19925487 
        520.23103465 
        520.20984813 
   
  
  
       6.37    6.39
       6.62    6.64
   
        439.11782237 
        439.10723694 
        439.11429389 
   
  
  
       6.23    6.26
       6.48    6.52
   
        443.78607438 
        443.78959002 
        443.78724626 
   
  
  
       6.67    6.70
       6.91    6.95
   
        434.01788665 
        434.00263716 
        434.01280349 
   
  
  
       6.54    6.56
       6.81    6.83
   
        592.16631882 
        592.19182122 
        592.17481962 
   
  
  
       6.65    6.69
       6.90    6.96
   
        506.46005603 
        506.46993493 
        506.46334900 
   
  
  
       7.41    7.44
       7.66    7.69
   
        207.76031874 
        207.75246044 
        207.75769931 
   
  
  
       7.63    7.65
       7.88    7.91
   
        255.39666505 
        255.45321642 
        255.41551551 
   
  
  
       7.08    7.11
       7.33    7.36
   
        291.76055090 
        291.84906690 
        291.79005624 
   
  
  
       6.70    6.72
       6.96    6.99
   
        198.13112515 
        198.17318592 
        198.14514541 
   
  
  
       6.98    7.00
       7.24    7.27
   
        176.65686521 
        176.59113007 
        176.63495350 
   
  
  
       6.66    6.68
       6.91    6.94
   
        174.94731297 
        174.88225630 
        174.92562741 
   
  
  
       6.22    6.24
       6.47    6.49
   
        256.45586857 
        256.43753430 
        256.44975715 
   
  
  
       6.30    6.35
       6.57    6.61
   
        350.70529107 
        350.72129026 
        350.71062414 
   
  
  
       5.77    5.79
       6.05    6.07
   
        329.14044690 
        329.14799064 
        329.14296148 
   
  
  
       5.94    5.96
       6.20    6.23
   
        379.64377793 
        379.62249377 
        379.63668321 
   
  
  
       4.72    4.73
       5.13    5.16
   
        327.34030557 
        327.33052162 
        327.33704426 
   
  
  
       4.46    4.49
       4.73    4.76
   
        423.02263629 
        422.98896643 
        423.01141300 
   
  
  
       4.09    4.11
       4.37    4.38
   
        284.25537205 
        284.25808050 
        284.25627487 
   
  
  
       4.20    4.23
       4.46    4.49
   
        352.12702444 
        352.11869365 
        352.12424751 
   
  
  
       4.19    4.22
       4.47    4.50
   
        407.40431650 
        407.44443779 
        407.41769027 
   
  
  
       4.26    4.28
       4.52    4.54
   
        379.43933658 
        379.53652918 
        379.47173412 
   
  
  
       3.92    3.94
       4.16    4.19
   
        382.07344544 
        382.06939215 
        382.07209434 
   
  
  
       3.61    3.64
       3.88    3.92
   
        358.18948225 
        358.22605813 
        358.20167421 
   
  
  
       3.59    3.60
       3.83    3.85
   
        349.16205745 
        349.13723710 
        349.15378400 
   
  
  
       3.42    3.44
       3.67    3.69
   
        350.00599741 
        350.01441029 
        350.00880170 
   
  
  
       3.57    3.59
       3.82    3.83
   
        354.78457760 
        354.79206908 
        354.78707476 
   
  
  
       3.80    3.82
       4.06    4.08
   
        359.78360747 
        359.76059721 
        359.77593738 
   
  
  
       3.51    3.53
       3.76    3.78
   
        358.26477080 
        358.30234574 
        358.27729578 
   
  
  
       2.91    2.95
       3.18    3.22
   
        402.60372025 
        402.60308198 
        402.60350749 
   
  
  
       3.04    3.06
       3.28    3.30
   
        401.89479764 
        401.92132529 
        401.90364019 
   
  
  
       2.83    2.86
       3.07    3.10
   
        401.82316115 
        401.82477990 
        401.82370073 
   
  
  
       2.82    2.84
       3.05    3.09
   
        390.38228079 
        390.40352833 
        390.38936330 
   
  
  
       2.78    2.79
       3.02    3.04
   
        378.12861295 
        378.14798105 
        378.13506898 
   
  
  
       2.87    2.90
       3.11    3.14
   
        332.40800201 
        332.39200025 
        332.40266809 
   
  
  
       2.65    2.66
       2.90    2.91
   
        334.64677486 
        334.67130764 
        334.65495245 
   
  
  
       3.31    3.34
       3.55    3.59
   
        335.50552435 
        335.53526580 
        335.51543817 
   
  
  
       3.87    3.89
       4.11    4.14
   
      -6391.56078875 
      -6391.57729711 
      -6391.56629154 
   
  
  
       2.83    2.85
       3.09    3.11
   
        319.68815871 
        319.65955463 
        319.67862402 
   
  
  
       3.87    3.89
       4.10    4.12
   
     -47223.63589510 
     -47223.64794368 
     -47223.63991129 
   
  
  
       2.21    2.22
       2.45    2.47
   
        324.72628081 
        324.72789647 
        324.72681936 
   
  
  
       2.79    2.80
       3.04    3.05
   
        335.42488318 
        335.43382692 
        335.42786443 
   
  
  
       2.62    2.64
       2.88    2.90
   
        402.86271904 
        402.87724236 
        402.86756015 
   
  
  
       2.84    2.86
       3.09    3.12
   
        441.25955571 
        441.27574735 
        441.26495292 
   
  
  
       2.76    2.77
       2.99    3.02
   
        495.69155879 
        495.69452252 
        495.69254670 
   
  
  
       2.70    2.72
       2.94    2.96
   
        490.55618847 
        490.56124695 
        490.55787463 
   
  
  
       2.75    2.77
       2.99    3.02
   
        478.08158452 
        478.10279270 
        478.08865391 
   
  
  
       2.04    2.07
       2.29    2.33
   
        473.82990067 
        473.82396707 
        473.82792281 
   
  
  
       2.06    2.08
       2.30    2.32
   
        471.58235738 
        471.58998206 
        471.58489894 
   
  
  
       2.04    2.06
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        541.82684736 
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       1.80    1.82
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       1.91    1.92
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        381.70631124 
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       2.51    2.53
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      -4660.33470333 
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       2.21    2.23
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        564.93439601 
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       2.17    2.19
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        496.64839480 
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       2.28    2.30
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      -3774.69648951 
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       2.20    2.22
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       -245.48475146 
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       2.20    2.22
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        187.55843166 
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       2.34    2.36
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       -794.79958816 
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       2.35    2.37
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      -4057.80175012 
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       2.07    2.08
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       2.28    2.30
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       2.09    2.10
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       2.18    2.19
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       2.40    2.44
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       2.19    2.20
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       2.01    2.02
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       2.47    2.48
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       2.09    2.11
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       2.28    2.30
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       1.93    1.94
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       2.29    2.31
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       1.92    1.94
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       2.38    2.39
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       2.41    2.42
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