vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 02 
  21:28:39 
 
 
  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 
    
   
   
           0.95143853       0.98661785       0.32957198 
           0.87220524       0.48659973       0.21653100 
           0.76107512       0.38647088       0.89863726 
           0.49484557       0.51372112       0.49988938 
           0.42371826       0.49028958       0.07657585 
           0.12963222       0.36954012       0.19026401 
           0.61891132       0.66855625       0.28434260 
           0.36134670       0.52885287       0.57828755 
           0.44330667       0.75202984       0.74337051 
           0.07396621       0.09484076       0.40424778 
           0.29504054       0.36591409       0.99818981 
           0.97661154       0.09743360       0.87903054 
           0.45388705       0.83899879       0.75273061 
           0.51756750       0.68005418       0.86716499 
           0.90816494       0.35631383       0.39314814 
           0.07765603       0.24961921       0.91981457 
           0.79156998       0.01039748       0.43304027 
           0.32393997       0.55525611       0.79473133 
           0.07446282       0.76329357       0.26373293 
           0.92374572       0.06482865       0.34440121 
           0.93373249       0.44468356       0.86221616 
           0.59748318       0.49349643       0.18493676 
           0.49434506       0.69695300       0.07940759 
           0.43410852       0.51998294       0.49507542 
           0.34800547       0.68064580       0.75452883 
           0.84509892       0.26888690       0.59638235 
           0.11138594       0.54055877       0.10015380 
           0.04292114       0.47493827       0.76710613 
           0.85528731       0.54720382       0.70809941 
           0.46897770       0.21320018       0.51961686 
           0.55573485       0.91310622       0.01701198 
           0.61604879       0.32882490       0.58093876 
           0.86880774       0.76124446       0.52850496 
           0.84977572       0.64346426       0.69044783 
           0.46294501       0.04791534       0.72978914 
   
  
  
           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 
   
  
  
          0.95143853       0.98661785       0.32957198 
          0.87220524       0.48659973       0.21653100 
          0.76107512       0.38647088       0.89863726 
          0.49484557       0.51372112       0.49988938 
          0.42371826       0.49028958       0.07657585 
          0.12963222       0.36954012       0.19026401 
          0.61891132       0.66855625       0.28434260 
          0.36134670       0.52885287       0.57828755 
          0.44330667       0.75202984       0.74337051 
          0.07396621       0.09484076       0.40424778 
          0.29504054       0.36591409       0.99818981 
          0.97661154       0.09743360       0.87903054 
          0.45388705       0.83899879       0.75273061 
          0.51756750       0.68005418       0.86716499 
          0.90816494       0.35631383       0.39314814 
          0.07765603       0.24961921       0.91981457 
          0.79156998       0.01039748       0.43304027 
          0.32393997       0.55525611       0.79473133 
          0.07446282       0.76329357       0.26373293 
          0.92374572       0.06482865       0.34440121 
          0.93373249       0.44468356       0.86221616 
          0.59748318       0.49349643       0.18493676 
          0.49434506       0.69695300       0.07940759 
          0.43410852       0.51998294       0.49507542 
          0.34800547       0.68064580       0.75452883 
          0.84509892       0.26888690       0.59638235 
          0.11138594       0.54055877       0.10015380 
          0.04292114       0.47493827       0.76710613 
          0.85528731       0.54720382       0.70809941 
          0.46897770       0.21320018       0.51961686 
          0.55573485       0.91310622       0.01701198 
          0.61604879       0.32882490       0.58093876 
          0.86880774       0.76124446       0.52850496 
          0.84977572       0.64346426       0.69044783 
          0.46294501       0.04791534       0.72978914 
  
 
 
  
       6.04    6.22
       6.58    6.76
   
         24.76344702 
       -121.64459692 
      -2747.26524210 
       -291.14277443 
       3170.77583059 
      -2609.60722799 
         -0.01182736 
       -204.01119848 
       3755.32434067 
        977.18075100 
        977.19257836 
        977.18469346 
   
  
  
       7.76    7.83
       7.76    7.84
   
        336.56656218 
        336.57507850 
        336.56940096 
   
  
  
       9.19    9.24
       9.19    9.24
   
        197.01769998 
        197.00512910 
        197.01350969 
   
  
  
       8.31    8.36
       8.31    8.36
   
        182.37609258 
        182.38740662 
        182.37986393 
   
  
  
       7.98    8.05
       8.10    8.17
   
        181.35493199 
        181.37143337 
        181.36043245 
   
  
  
       8.69    8.75
       9.25    9.31
   
        212.40699295 
        212.42396638 
        212.41265076 
   
  
  
       8.44    8.49
       8.99    9.06
   
        224.45573668 
        224.49680319 
        224.46942552 
   
  
  
       7.37    7.43
       7.93    7.99
   
        245.12540525 
        245.13269727 
        245.12783592 
   
  
  
       7.61    7.69
       8.17    8.26
   
        241.54521984 
        241.61134412 
        241.56726127 
   
  
  
       7.22    7.28
       7.78    7.84
   
        237.97268342 
        237.99906114 
        237.98147599 
   
  
  
       7.01    7.07
       7.57    7.63
   
        237.59875046 
        237.63382073 
        237.61044055 
   
  
  
       7.22    7.28
       7.78    7.84
   
        229.64131346 
        229.64477180 
        229.64246624 
   
  
  
       7.29    7.35
       7.86    7.92
   
        227.88661468 
        227.88707494 
        227.88676810 
   
  
  
       7.42    7.48
       8.01    8.08
   
        253.22969155 
        253.26058961 
        253.23999091 
   
  
  
       7.68    7.73
       8.24    8.30
   
        261.27169407 
        261.24404957 
        261.26247924 
   
  
  
       7.43    7.50
       8.00    8.06
   
        260.85465117 
        260.84081569 
        260.85003935 
   
  
  
       7.26    7.32
       7.82    7.89
   
        268.72946502 
        268.68918008 
        268.71603671 
   
  
  
       7.49    7.54
       8.05    8.10
   
        269.10666895 
        269.07604352 
        269.09646047 
   
  
  
       7.79    7.85
       8.39    8.45
   
        268.33485387 
        268.33953716 
        268.33641497 
   
  
  
       7.21    7.26
       7.77    7.83
   
        264.33006389 
        264.30828820 
        264.32280532 
   
  
  
       7.18    7.23
       7.74    7.80
   
        260.68270979 
        260.65753134 
        260.67431697 
   
  
  
       7.72    7.77
       8.29    8.34
   
        244.51785307 
        244.51240632 
        244.51603749 
   
  
  
       6.38    6.45
       6.98    7.05
   
        244.14730265 
        244.14317936 
        244.14592822 
   
  
  
       6.64    6.70
       7.23    7.29
   
        249.90963744 
        249.91463657 
        249.91130381 
   
  
  
       7.31    7.37
       7.88    7.94
   
        254.80722185 
        254.81124335 
        254.80856235 
   
  
  
       7.74    7.79
       8.31    8.37
   
        256.84377913 
        256.84754598 
        256.84503474 
   
  
  
       7.90    7.96
       8.51    8.57
   
        257.14641076 
        257.15041419 
        257.14774524 
   
  
  
       7.59    7.65
       8.21    8.27
   
        259.58151028 
        259.58208407 
        259.58170154 
   
  
  
       7.39    7.45
       7.98    8.05
   
        261.78568979 
        261.78127821 
        261.78421926 
   
  
  
       6.35    6.40
       6.95    7.00
   
        262.34286194 
        262.32992796 
        262.33855061 
   
  
  
       6.56    6.61
       7.16    7.21
   
        263.18504514 
        263.17142640 
        263.18050556 
   
  
  
       7.82    7.89
       8.41    8.48
   
        263.51494961 
        263.50029483 
        263.51006469 
   
  
  
       6.49    6.55
       7.07    7.13
   
        263.69963939 
        263.68542023 
        263.69489967 
   
  
  
       6.35    6.42
       6.95    7.01
   
        263.94694784 
        263.93527234 
        263.94305601 
   
  
  
       5.50    5.58
       6.14    6.23
   
        266.27460794 
        266.26610815 
        266.27177468 
   
  
  
       5.52    5.58
       6.10    6.16
   
        268.41380931 
        268.44451445 
        268.42404436 
   
  
  
       5.62    5.68
       6.21    6.27
   
        268.54536133 
        268.54463099 
        268.54511789 
   
  
  
       4.80    4.85
       5.38    5.44
   
        268.74510641 
        268.75795371 
        268.74938884 
   
  
  
       3.85    3.90
       4.46    4.52
   
        268.75840869 
        268.76739692 
        268.76140477 
   
  
  
       3.91    3.96
       4.56    4.61
   
        268.73134106 
        268.73776151 
        268.73348121 
   
  
  
       3.49    3.54
       4.04    4.10
   
        268.71853678 
        268.72756536 
        268.72154631 
   
  
  
       3.46    3.51
       4.02    4.07
   
        268.83392044 
        268.83690493 
        268.83491527 
   
  
  
       3.53    3.59
       4.10    4.16
   
        268.82457365 
        268.82814065 
        268.82576265 
   
  
  
       3.92    3.97
       4.47    4.53
   
        268.94219591 
        268.93961114 
        268.94133432 
   
  
  
       3.53    3.58
       4.11    4.16
   
        269.02033207 
        269.02025862 
        269.02030758 
   
  
  
       3.71    3.76
       4.28    4.34
   
        269.31125162 
        269.30023157 
        269.30757827 
   
  
  
       3.49    3.55
       4.08    4.14
   
        269.99454756 
        269.97946271 
        269.98951928 
   
  
  
       3.58    3.63
       4.16    4.22
   
        270.46672884 
        270.44524513 
        270.45956760 
   
  
  
       3.38    3.43
       3.97    4.03
   
        270.73319257 
        270.70354103 
        270.72330872 
   
  
  
       3.32    3.38
       3.91    3.96
   
        270.72868780 
        270.69913565 
        270.71883708 
   
  
  
       3.29    3.35
       3.88    3.93
   
        271.47239358 
        271.49844976 
        271.48107898 
   
  
  
       3.42    3.47
       4.00    4.06
   
        281.08441115 
        281.10586484 
        281.09156238 
   
  
  
       3.82    3.87
       4.40    4.46
   
        280.56107295 
        280.58073868 
        280.56762820 
   
  
  
       3.46    3.51
       4.05    4.11
   
        278.38019955 
        278.40521523 
        278.38853811 
   
  
  
       3.74    3.81
       4.33    4.39
   
        278.37294484 
        278.39920013 
        278.38169661 
   
  
  
       3.13    3.18
       3.71    3.77
   
        377.49771696 
        377.47898992 
        377.49147461 
   
  
  
       3.71    3.76
       4.29    4.35
   
        363.11621396 
        363.09559136 
        363.10933976 
   
  
  
       3.51    3.56
       4.09    4.15
   
        389.25242223 
        389.23162828 
        389.24549091 
   
  
  
       4.00    4.06
       4.60    4.65
   
        -47.78394671 
        -47.77336214 
        -47.78041852 
   
  
  
       3.98    4.04
       4.58    4.65
   
        -80.92397135 
        -80.90208023 
        -80.91667431 
   
  
  
       3.89    3.95
       4.46    4.52
   
        221.63108128 
        221.63687399 
        221.63301218 
   
  
  
       2.20    2.25
       2.78    2.83
   
        409.50969383 
        409.52258567 
        409.51399111 
   
  
  
       2.03    2.08
       2.63    2.68
   
        523.69624612 
        523.69442263 
        523.69563829 
   
  
  
       2.16    2.20
       2.72    2.77
   
        566.32522500 
        566.34935939 
        566.33326980 
   
  
  
       1.93    1.98
       2.47    2.52
   
        935.15232617 
        935.11872682 
        935.14112639 
   
  
  
       2.05    2.09
       2.58    2.63
   
        299.70811242 
        299.68067194 
        299.69896559 
   
  
  
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