vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 02 
  08:08:59 
 
 
  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      0.73000000      0.32000000
        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      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      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.10700000
  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 
    
   
   
           0.94279909       0.12272204       0.07339901 
           0.08227335       0.33533509       0.78497722 
           0.53704686       0.51491747       0.46908441 
           0.96526956       0.56755870       0.44937883 
           0.16464348       0.42067669       0.42606817 
           0.36859702       0.70302128       0.51442947 
           0.41956916       0.99604848       0.39555177 
           0.89767968       0.33486569       0.47591234 
           0.49539029       0.13605789       0.85495642 
           0.27072670       0.83012892       0.23496185 
           0.21832548       0.48990662       0.22405058 
           0.63894145       0.29196075       0.03732422 
           0.03966049       0.05208238       0.21889809 
           0.73451326       0.45442232       0.76318161 
           0.59429994       0.88091333       0.52748078 
           0.20855384       0.56460239       0.38498535 
           0.52114429       0.16196051       0.86067429 
           0.20949101       0.04635098       0.06222071 
           0.80446336       0.59192157       0.28968384 
           0.74126357       0.74395906       0.77801511 
           0.47652448       0.38452573       0.65045991 
           0.24153874       0.96943722       0.27653431 
           0.10076352       0.82727550       0.60358582 
           0.42460592       0.73399887       0.01442245 
           0.94752240       0.71833198       0.53379553 
           0.43114082       0.48531615       0.42920675 
           0.29758168       0.10320938       0.00870983 
           0.00670884       0.56781390       0.60951892 
           0.41860582       0.11157709       0.56988690 
           0.21216753       0.48217430       0.60807794 
           0.58437037       0.17419313       0.91585115 
           0.79435784       0.15885237       0.52425746 
           0.73833768       0.56850397       0.35268207 
           0.72170282       0.14223330       0.43289581 
           0.87245162       0.23835044       0.37397651 
   
  
  
           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
       88
       -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  
          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      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      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.10700000
         -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
       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      0.73000000      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      1.00000000
         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
    O    2
    H    3
    H    3
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      32Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       1O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       2H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
           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 
   
  
  
          0.94279909       0.12272204       0.07339901 
          0.08227335       0.33533509       0.78497722 
          0.53704686       0.51491747       0.46908441 
          0.96526956       0.56755870       0.44937883 
          0.16464348       0.42067669       0.42606817 
          0.36859702       0.70302128       0.51442947 
          0.41956916       0.99604848       0.39555177 
          0.89767968       0.33486569       0.47591234 
          0.49539029       0.13605789       0.85495642 
          0.27072670       0.83012892       0.23496185 
          0.21832548       0.48990662       0.22405058 
          0.63894145       0.29196075       0.03732422 
          0.03966049       0.05208238       0.21889809 
          0.73451326       0.45442232       0.76318161 
          0.59429994       0.88091333       0.52748078 
          0.20855384       0.56460239       0.38498535 
          0.52114429       0.16196051       0.86067429 
          0.20949101       0.04635098       0.06222071 
          0.80446336       0.59192157       0.28968384 
          0.74126357       0.74395906       0.77801511 
          0.47652448       0.38452573       0.65045991 
          0.24153874       0.96943722       0.27653431 
          0.10076352       0.82727550       0.60358582 
          0.42460592       0.73399887       0.01442245 
          0.94752240       0.71833198       0.53379553 
          0.43114082       0.48531615       0.42920675 
          0.29758168       0.10320938       0.00870983 
          0.00670884       0.56781390       0.60951892 
          0.41860582       0.11157709       0.56988690 
          0.21216753       0.48217430       0.60807794 
          0.58437037       0.17419313       0.91585115 
          0.79435784       0.15885237       0.52425746 
          0.73833768       0.56850397       0.35268207 
          0.72170282       0.14223330       0.43289581 
          0.87245162       0.23835044       0.37397651 
  
 
 
  
       5.85    5.90
       6.30    6.36
   
         24.76344702 
       -351.61950306 
      -2425.04244208 
       -290.59107283 
       3170.77583059 
      -2609.60722799 
         -0.00785401 
       -200.14435010 
       3755.32434067 
       1073.85116822 
       1073.85902223 
       1073.85378623 
   
  
  
       7.75    7.81
       7.75    7.81
   
        392.35264702 
        392.34268442 
        392.34932615 
   
  
  
       9.62    9.69
       9.62    9.69
   
        221.12178794 
        221.12710358 
        221.12355982 
   
  
  
       8.27    8.32
       8.27    8.32
   
        207.83779435 
        207.85614460 
        207.84391110 
   
  
  
       8.24    8.30
       8.36    8.42
   
        207.25821274 
        207.27286447 
        207.26309665 
   
  
  
       8.20    8.28
       8.75    8.83
   
        265.20935324 
        265.20535740 
        265.20802130 
   
  
  
       8.53    8.59
       9.09    9.15
   
        237.23486632 
        237.26912410 
        237.24628558 
   
  
  
       8.22    8.28
       8.77    8.84
   
        303.77568153 
        303.77466820 
        303.77534375 
   
  
  
       7.62    7.68
       8.17    8.24
   
        299.62503148 
        299.61860513 
        299.62288936 
   
  
  
       8.36    8.42
       8.92    8.98
   
        301.00483031 
        301.05198424 
        301.02054829 
   
  
  
       7.16    7.22
       7.71    7.78
   
        300.69956244 
        300.73742109 
        300.71218199 
   
  
  
       7.04    7.10
       7.61    7.66
   
        296.55342458 
        296.57152691 
        296.55945869 
   
  
  
       7.50    7.56
       8.06    8.12
   
        297.25391342 
        297.23542125 
        297.24774936 
   
  
  
       8.40    8.45
       8.96    9.01
   
        234.50194917 
        234.51491238 
        234.50627024 
   
  
  
       7.14    7.20
       7.71    7.76
   
        211.27580715 
        211.28322974 
        211.27828135 
   
  
  
       7.33    7.42
       7.89    7.98
   
        253.60931164 
        253.59585463 
        253.60482597 
   
  
  
       7.63    7.69
       8.19    8.25
   
        272.77652053 
        272.74815170 
        272.76706425 
   
  
  
       8.50    8.55
       9.07    9.13
   
        274.73042080 
        274.71284833 
        274.72456331 
   
  
  
       7.63    7.69
       8.21    8.27
   
        275.97531772 
        275.95622697 
        275.96895414 
   
  
  
       7.78    7.84
       8.35    8.42
   
        291.95729130 
        291.93950711 
        291.95136323 
   
  
  
       7.63    7.69
       8.20    8.26
   
        295.92455493 
        295.89784902 
        295.91565296 
   
  
  
       9.41    9.46
       9.98   10.04
   
        298.52396882 
        298.52284337 
        298.52359367 
   
  
  
       7.09    7.15
       7.67    7.73
   
        298.85901402 
        298.85544115 
        298.85782306 
   
  
  
       8.06    8.11
       8.64    8.70
   
        303.43369816 
        303.41798295 
        303.42845976 
   
  
  
       6.85    6.91
       7.44    7.49
   
        302.66730865 
        302.68687001 
        302.67382910 
   
  
  
       7.12    7.17
       7.70    7.76
   
        302.75947369 
        302.77577786 
        302.76490841 
   
  
  
       7.74    7.81
       8.32    8.39
   
        301.99127623 
        302.00993900 
        301.99749715 
   
  
  
       7.14    7.21
       7.72    7.79
   
        302.79924505 
        302.80695070 
        302.80181360 
   
  
  
       7.50    7.55
       8.09    8.15
   
        303.25536068 
        303.25034431 
        303.25368855 
   
  
  
       7.59    7.64
       8.17    8.23
   
        303.52583416 
        303.52054576 
        303.52407136 
   
  
  
       7.70    7.76
       8.29    8.35
   
        302.89859474 
        302.89817308 
        302.89845419 
   
  
  
       7.20    7.26
       7.80    7.86
   
        303.31756108 
        303.29979680 
        303.31163965 
   
  
  
       7.36    7.44
       7.95    8.04
   
        303.98210031 
        303.98455890 
        303.98291984 
   
  
  
       6.99    7.05
       7.62    7.68
   
        303.86424827 
        303.85921784 
        303.86257146 
   
  
  
       8.12    8.18
       8.73    8.80
   
        303.94768930 
        303.93993594 
        303.94510485 
   
  
  
       7.36    7.42
       7.95    8.02
   
        304.05416321 
        304.03551719 
        304.04794787 
   
  
  
       7.77    7.82
       8.38    8.44
   
        304.16439248 
        304.13541739 
        304.15473412 
   
  
  
       7.64    7.70
       8.25    8.31
   
        303.89591944 
        303.87182099 
        303.88788662 
   
  
  
       7.57    7.63
       8.17    8.24
   
        304.31634844 
        304.30168256 
        304.31145981 
   
  
  
       5.32    5.39
       5.96    6.03
   
        304.24878090 
        304.23547156 
        304.24434445 
   
  
  
       5.31    5.38
       5.90    5.98
   
        304.47840798 
        304.46740633 
        304.47474076 
   
  
  
       5.85    5.90
       6.48    6.54
   
        305.06192578 
        305.04951148 
        305.05778768 
   
  
  
       4.41    4.46
       4.99    5.05
   
        305.09407659 
        305.08569445 
        305.09128254 
   
  
  
       4.03    4.08
       4.66    4.72
   
        305.05650238 
        305.04763369 
        305.05354615 
   
  
  
       3.70    3.76
       4.28    4.34
   
        305.05523048 
        305.04621870 
        305.05222656 
   
  
  
       3.72    3.78
       4.29    4.35
   
        305.15353421 
        305.14629689 
        305.15112177 
   
  
  
       2.11    2.16
       2.69    2.74
   
        305.15222317 
        305.14517552 
        305.14987395 
   
  
  
       2.22    2.28
       2.84    2.89
   
        305.19695410 
        305.19147634 
        305.19512818 
   
  
  
       2.30    2.36
       2.90    2.96
   
        305.26265242 
        305.25785359 
        305.26105281 
   
  
  
       2.27    2.32
       2.81    2.86
   
        305.34442217 
        305.34042845 
        305.34309093 
   
  
  
       2.04    2.08
       2.57    2.62
   
        301.46902403 
        301.45429129 
        301.46411311 
   
  
  
       2.17    2.21
       2.70    2.75
   
        298.55039006 
        298.53676241 
        298.54584751 
   
  
  
       2.16    2.21
       2.71    2.75
   
        296.76964883 
        296.76794547 
        296.76908105 
   
  
  
       2.23    2.28
       2.78    2.83
   
        297.56138292 
        297.55745665 
        297.56007416 
   
  
  
       2.14    2.18
       2.68    2.73
   
        297.79852615 
        297.78884219 
        297.79529816 
   
  
  
       2.01    2.06
       2.54    2.59
   
        305.82439212 
        305.81209718 
        305.82029381 
   
  
  
       2.09    2.14
       2.62    2.67
   
        306.39766263 
        306.42856376 
        306.40796300 
   
  
  
       2.07    2.11
       2.60    2.65
   
        309.66374317 
        309.66136038 
        309.66294890 
   
  
  
       2.14    2.19
       2.68    2.73
   
        313.11352144 
        313.09320887 
        313.10675058 
   
  
  
       2.13    2.18
       2.67    2.72
   
        315.98683347 
        315.96123291 
        315.97829995 
   
  
  
       2.12    2.16
       2.65    2.70
   
        310.65623048 
        310.66965929 
        310.66070675 
   
  
  
       1.89    1.94
       2.43    2.48
   
        315.35139504 
        315.36831077 
        315.35703362 
   
  
  
       1.91    1.96
       2.45    2.50
   
        318.82674205 
        318.84825823 
        318.83391411 
   
  
  
       2.26    2.31
       2.80    2.85
   
        321.89613535 
        321.91213777 
        321.90146949 
   
  
  
       2.23    2.28
       2.77    2.82
   
        321.77305560 
        321.78879990 
        321.77830370 
   
  
  
       1.88    1.93
       2.41    2.46
   
        311.13631816 
        311.14100055 
        311.13787895 
   
  
  
       2.14    2.18
       2.67    2.72
   
        310.06828304 
        310.06764808 
        310.06807138 
   
  
  
       2.13    2.18
       2.68    2.72
   
        309.91932909 
        309.92560759 
        309.92142192 
   
  
  
       2.24    2.28
       2.78    2.83
   
        310.52391765 
        310.53218990 
        310.52667507 
   
  
  
       2.32    2.37
       2.86    2.91
   
        310.45489673 
        310.46270453 
        310.45749933 
   
  
  
       2.09    2.14
       2.62    2.67
   
        310.06544194 
        310.06682879 
        310.06590422 
   
  
  
       2.06    2.10
       2.59    2.64
   
        309.17500522 
        309.17169491 
        309.17390179 
   
  
  
       2.10    2.14
       2.63    2.68
   
        307.90777023 
        307.90152869 
        307.90568972 
   
  
  
       1.86    1.91
       2.40    2.45
   
        310.79212558 
        310.78514800 
        310.78979972 
   
  
  
       2.10    2.15
       2.63    2.69
   
        312.74089999 
        312.72751262 
        312.73643753 
   
  
  
       1.75    1.80
       2.28    2.33
   
        318.96372597 
        318.95924928 
        318.96223374 
   
  
  
       1.94    1.99
       2.48    2.52
   
        314.78342058 
        314.75411769 
        314.77365295 
   
  
  
       2.06    2.11
       2.60    2.65
   
        317.03130768 
        317.00132000 
        317.02131178 
   
  
  
       2.03    2.08
       2.57    2.62
   
        320.18704679 
        320.15932655 
        320.17780671 
   
  
  
       2.32    2.37
       2.86    2.91
   
        320.52596489 
        320.49577303 
        320.51590094 
   
  
  
       1.80    1.85
       2.33    2.38
   
        326.49308093 
        326.47958183 
        326.48858123 
   
  
  
       2.28    2.33
       2.81    2.86
   
        326.19742953 
        326.18192304 
        326.19226070 
   
  
  
       1.90    1.94
       2.43    2.48
   
        325.72761239 
        325.71409518 
        325.72310665 
   
  
  
       1.95    1.99
       2.49    2.54
   
        325.85142988 
        325.83928444 
        325.84738140 
   
  
  
       2.07    2.12
       2.61    2.66
   
        326.16004002 
        326.14968522 
        326.15658842 
   
  
  
       2.05    2.10
       2.58    2.63
   
        312.15693616 
        312.15525808 
        312.15637680 
   
  
  
       2.09    2.13
       2.62    2.67
   
        314.12238359 
        314.14156728 
        314.12877815 
   
  
  
       1.82    1.87
       2.35    2.40
   
        322.16738204 
        322.16948649 
        322.16808352 
   
  
  
       2.33    2.37
       2.86    2.91
   
        325.60723006 
        325.60905834 
        325.60783949 
   
  
  
       1.86    1.90
       2.40    2.44
   
        330.67031917 
        330.66594671 
        330.66886168 
   
  
  
       1.69    1.74
       2.22    2.27
   
        373.47489768 
        373.52918452 
        373.49299329 
   
  
  
       1.74    1.78
       2.27    2.32
   
        363.35676468 
        363.38695341 
        363.36682759 
   
  
  
       1.99    2.04
       2.53    2.57
   
        354.12648786 
        354.13272186 
        354.12856586 
   
  
  
       1.97    2.01
       2.50    2.55
   
        360.25941889 
        360.23937943 
        360.25273907 
   
  
  
       1.96    2.00
       2.49    2.54
   
        368.07298464 
        368.04801194 
        368.06466041 
   
  
  
       1.93    1.97
       2.46    2.51
   
        371.14509916 
        371.16063045 
        371.15027626 
   
  
  
       1.99    2.04
       2.52    2.57
   
        364.91390712 
        364.93355647 
        364.92045690 
   
  
  
       1.79    1.84
       2.33    2.38
   
        358.19283337 
        358.21819160 
        358.20128611 
   
  
  
       2.05    2.09
       2.59    2.64
   
        356.72561481 
        356.74147202 
        356.73090055 
   
  
  
       2.11    2.15
       2.65    2.70
   
        359.40016983 
        359.39900385 
        359.39978117 
   
  
  
       1.78    1.82
       2.31    2.36
   
        376.65849612 
        376.65736988 
        376.65812071