vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 02 
  09:10:20 
 
 
  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
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      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 
    
   
   
           0.40790362       0.85925805       0.28764438 
           0.40644659       0.77372890       0.21854501 
           0.43994456       0.94218903       0.59077093 
           0.72640380       0.74497337       0.18245799 
           0.81732196       0.83925814       0.13948996 
           0.14952583       0.20472865       0.07441389 
           0.87712661       0.46999795       0.24003089 
           0.11830106       0.45251113       0.62939722 
           0.55422247       0.41100794       0.20202174 
           0.64395841       0.04716698       0.87113303 
           0.76085626       0.32019412       0.05401965 
           0.42477415       0.39510502       0.29683031 
           0.10607151       0.62864151       0.66940621 
           0.12741485       0.72178843       0.50312659 
           0.34426237       0.71760321       0.78908331 
           0.88002518       0.84859678       0.15739382 
           0.23672208       0.66827972       0.57411870 
           0.75805624       0.60719435       0.17007588 
           0.30906159       0.89734076       0.42680506 
           0.71628525       0.71219701       0.97678440 
           0.27198441       0.61263472       0.28772628 
           0.76190813       0.94239119       0.94833356 
           0.91020466       0.10008607       0.85534666 
           0.20403497       0.50313192       0.45981871 
           0.51939363       0.18203907       0.74861134 
           0.71775873       0.96235139       0.82842824 
           0.26843517       0.79745590       0.33985721 
           0.57974412       0.23476768       0.78156553 
           0.79992883       0.48537458       0.67789146 
           0.49446371       0.82025526       0.17443130 
           0.10294580       0.61726233       0.61760018 
           0.67224020       0.12777838       0.95841960 
           0.75911934       0.78905672       0.79572315 
           0.95305852       0.16709062       0.72233931 
           0.38728093       0.55323904       0.45183931 
   
  
  
           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 
   
  
  
          0.40790362       0.85925805       0.28764438 
          0.40644659       0.77372890       0.21854501 
          0.43994456       0.94218903       0.59077093 
          0.72640380       0.74497337       0.18245799 
          0.81732196       0.83925814       0.13948996 
          0.14952583       0.20472865       0.07441389 
          0.87712661       0.46999795       0.24003089 
          0.11830106       0.45251113       0.62939722 
          0.55422247       0.41100794       0.20202174 
          0.64395841       0.04716698       0.87113303 
          0.76085626       0.32019412       0.05401965 
          0.42477415       0.39510502       0.29683031 
          0.10607151       0.62864151       0.66940621 
          0.12741485       0.72178843       0.50312659 
          0.34426237       0.71760321       0.78908331 
          0.88002518       0.84859678       0.15739382 
          0.23672208       0.66827972       0.57411870 
          0.75805624       0.60719435       0.17007588 
          0.30906159       0.89734076       0.42680506 
          0.71628525       0.71219701       0.97678440 
          0.27198441       0.61263472       0.28772628 
          0.76190813       0.94239119       0.94833356 
          0.91020466       0.10008607       0.85534666 
          0.20403497       0.50313192       0.45981871 
          0.51939363       0.18203907       0.74861134 
          0.71775873       0.96235139       0.82842824 
          0.26843517       0.79745590       0.33985721 
          0.57974412       0.23476768       0.78156553 
          0.79992883       0.48537458       0.67789146 
          0.49446371       0.82025526       0.17443130 
          0.10294580       0.61726233       0.61760018 
          0.67224020       0.12777838       0.95841960 
          0.75911934       0.78905672       0.79572315 
          0.95305852       0.16709062       0.72233931 
          0.38728093       0.55323904       0.45183931 
  
 
 
  
       6.10    6.21
       6.64    6.76
   
         24.76344702 
        503.99478177 
      -3128.57172480 
       -285.79137888 
       3170.77583059 
      -2609.60722799 
         -0.03498373 
       -230.69614184 
       3755.32434067 
       1200.15694283 
       1200.19192656 
       1200.16860407 
   
  
  
       7.47    7.55
       7.47    7.55
   
        488.88204943 
        488.88322445 
        488.88244111 
   
  
  
       9.06    9.11
       9.06    9.12
   
        342.34459669 
        342.35241581 
        342.34720306 
   
  
  
       8.14    8.20
       8.15    8.20
   
        327.15628940 
        327.11563664 
        327.14273848 
   
  
  
       8.25    8.33
       8.36    8.44
   
        326.39207239 
        326.34970373 
        326.37794950 
   
  
  
       8.51    8.56
       9.08    9.14
   
        350.70855083 
        350.70139386 
        350.70616518 
   
  
  
       9.04    9.09
       9.59    9.65
   
        240.16858530 
        240.15754080 
        240.16490380 
   
  
  
       7.42    7.47
       7.98    8.03
   
        327.29214914 
        327.29989054 
        327.29472961 
   
  
  
       7.67    7.72
       8.24    8.30
   
        310.54212975 
        310.58648748 
        310.55691566 
   
  
  
       7.60    7.65
       8.17    8.23
   
        373.58092705 
        373.54709784 
        373.56965065 
   
  
  
       7.11    7.17
       7.66    7.72
   
        382.09111176 
        382.04421047 
        382.07547800 
   
  
  
       7.24    7.29
       7.80    7.86
   
        393.96247226 
        393.96129884 
        393.96208112 
   
  
  
       7.54    7.59
       8.10    8.16
   
        399.41863427 
        399.40665535 
        399.41464130 
   
  
  
       6.78    6.85
       7.36    7.43
   
        398.57919105 
        398.56910140 
        398.57582783 
   
  
  
       7.41    7.47
       7.99    8.05
   
        402.81674453 
        402.79740449 
        402.81029785 
   
  
  
       6.78    6.85
       7.35    7.42
   
        403.84440509 
        403.84715544 
        403.84532187 
   
  
  
       7.60    7.66
       8.17    8.23
   
        414.97674460 
        414.95943417 
        414.97097446 
   
  
  
       7.50    7.56
       8.07    8.13
   
        413.93008353 
        413.91041807 
        413.92352838 
   
  
  
       8.24    8.30
       8.80    8.86
   
        412.03669450 
        412.04760623 
        412.04033174 
   
  
  
       6.58    6.63
       7.15    7.20
   
        412.02487976 
        412.03276806 
        412.02750919 
   
  
  
       7.83    7.90
       8.41    8.48
   
        412.45227292 
        412.45889741 
        412.45448109 
   
  
  
       7.43    7.49
       7.99    8.05
   
        412.15117271 
        412.16051528 
        412.15428690 
   
  
  
       7.29    7.35
       7.89    7.95
   
        411.51140980 
        411.51777901 
        411.51353287 
   
  
  
       6.12    6.18
       6.69    6.75
   
        411.77740095 
        411.77163105 
        411.77547765 
   
  
  
       6.47    6.53
       7.03    7.10
   
        411.24779673 
        411.23696651 
        411.24418666 
   
  
  
       7.29    7.37
       7.86    7.94
   
        413.12752226 
        413.10654099 
        413.12052850 
   
  
  
       6.86    6.91
       7.47    7.52
   
        415.96113252 
        415.97174316 
        415.96466940 
   
  
  
       6.40    6.45
       7.03    7.08
   
        422.17118284 
        422.18541320 
        422.17592629 
   
  
  
       6.16    6.22
       6.74    6.79
   
        419.50525279 
        419.51999661 
        419.51016739 
   
  
  
       6.62    6.68
       7.22    7.29
   
        417.46648972 
        417.49232374 
        417.47510106 
   
  
  
       7.66    7.73
       8.27    8.34
   
        416.81338170 
        416.81822792 
        416.81499711 
   
  
  
       7.18    7.24
       7.79    7.84
   
        415.66248808 
        415.67021100 
        415.66506238 
   
  
  
       7.28    7.33
       7.90    7.96
   
        415.42243823 
        415.41102017 
        415.41863221 
   
  
  
       7.04    7.12
       7.62    7.70
   
        415.45808055 
        415.44458583 
        415.45358231 
   
  
  
       6.66    6.73
       7.25    7.33
   
        415.42157721 
        415.40945931 
        415.41753791 
   
  
  
       6.22    6.28
       6.82    6.88
   
        415.46685316 
        415.45288034 
        415.46219555 
   
  
  
       6.66    6.71
       7.25    7.31
   
        415.47934582 
        415.46415034 
        415.47428066 
   
  
  
       5.77    5.83
       6.37    6.43
   
        415.75617428 
        415.74144575 
        415.75126477 
   
  
  
       5.93    5.98
       6.53    6.59
   
        424.74377531 
        424.72524116 
        424.73759726 
   
  
  
       7.09    7.15
       7.69    7.75
   
        428.08821588 
        428.06646249 
        428.08096475 
   
  
  
       6.05    6.11
       6.65    6.72
   
        423.50756352 
        423.50750307 
        423.50754337 
   
  
  
       6.48    6.55
       7.08    7.16
   
        417.61154371 
        417.60234561 
        417.60847768 
   
  
  
       7.62    7.68
       8.23    8.29
   
        417.74582633 
        417.73707964 
        417.74291077 
   
  
  
       6.86    6.92
       7.47    7.53
   
        420.16494618 
        420.19480466 
        420.17489901 
   
  
  
       6.63    6.70
       7.25    7.32
   
        420.23604146 
        420.26644325 
        420.24617539 
   
  
  
       7.09    7.15
       7.71    7.77
   
        419.17811785 
        419.20340434 
        419.18654668 
   
  
  
       6.83    6.88
       7.44    7.50
   
        418.36105621 
        418.38269402 
        418.36826881 
   
  
  
       6.37    6.42
       6.97    7.03
   
        417.91890657 
        417.93405691 
        417.92395669 
   
  
  
       7.27    7.33
       7.89    7.96
   
        417.47696979 
        417.49047479 
        417.48147146 
   
  
  
       5.25    5.32
       5.87    5.95
   
        417.04620638 
        417.05011678 
        417.04750985 
   
  
  
       5.04    5.10
       5.71    5.77
   
        441.27972234 
        441.25997638 
        441.27314036 
   
  
  
       5.81    5.87
       6.41    6.47
   
        363.66081977 
        363.62709177 
        363.64957710 
   
  
  
       5.13    5.19
       5.76    5.83
   
        448.48611497 
        448.44815759 
        448.47346251 
   
  
  
       5.41    5.47
       6.02    6.08
   
        454.28683583 
        454.24952285 
        454.27439817 
   
  
  
       4.35    4.41
       4.96    5.02
   
        694.61296439 
        694.56474035 
        694.59688971 
   
  
  
       4.98    5.05
       5.58    5.65
   
        461.12760534 
        461.08591693 
        461.11370920 
   
  
  
       4.48    4.54
       5.09    5.15
   
        629.89507393 
        629.86520298 
        629.88511695 
   
  
  
       4.93    4.99
       5.53    5.60
   
        493.72440376 
        493.68959720 
        493.71280157 
   
  
  
       5.19    5.25
       5.80    5.86
   
        500.09075116 
        500.05387703 
        500.07845978 
   
  
  
       4.30    4.35
       4.90    4.95
   
        524.66505212 
        524.62201404 
        524.65070609 
   
  
  
       5.22    5.27
       5.81    5.87
   
        426.99583088 
        426.95814116 
        426.98326764 
   
  
  
       5.31    5.37
       5.93    6.00
   
        420.59896490 
        420.56357781 
        420.58716920 
   
  
  
       5.14    5.19
       5.74    5.80
   
        433.33295210 
        433.30800288 
        433.32463569 
   
  
  
       5.52    5.58
       6.13    6.20
   
        434.73300252 
        434.75129656 
        434.73910053 
   
  
  
       5.44    5.49
       6.04    6.10
   
        437.89988214 
        437.89555902 
        437.89844110 
   
  
  
       5.12    5.18
       5.73    5.79
   
        420.10140206 
        420.06187608 
        420.08822674 
   
  
  
       5.36    5.43
       5.98    6.05
   
        420.10133801 
        420.07301368 
        420.09189657 
   
  
  
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