vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 12 
  18:30:28 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
      60
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.75000000      0.32000000      0.77000000      1.11000000      0.73000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           20.00000000       0.00000000       0.00000000 
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       4500.00000000 
    
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            0.00000000       0.00000000       0.06666667 
    
   
   
           0.55542305       0.17877622       0.91367873 
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           0.74494214       0.74095972       0.82944913 
           0.36028552       0.14321140       0.73326767 
           0.57772333       0.32238597       0.58831359 
           0.43897601       0.75292850       0.26702976 
           0.30014355       0.10579798       0.93509594 
           0.04652808       0.25976019       0.27586364 
           0.43813418       0.12594206       0.49485490 
           0.98411543       0.80582388       0.37341543 
           0.63290042       0.79429648       0.87278517 
           0.22557808       0.42907435       0.41531974 
           0.05081846       0.38822978       0.16849334 
           0.08660043       0.67085435       0.06132858 
           0.87730568       0.10432174       0.23269322 
           0.22677609       0.48336480       0.32811381 
           0.54444897       0.82251110       0.58492794 
           0.98131949       0.29393214       0.65639269 
           0.38855052       0.98195178       0.00681782 
           0.23344883       0.30797988       0.69104023 
           0.91087381       0.05868430       0.27481022 
           0.14084817       0.13194680       0.78072818 
           0.65722951       0.80289592       0.86783696 
           0.30869361       0.79912161       0.05570059 
           0.68959735       0.83250665       0.42218044 
           0.49321032       0.49360098       0.06381932 
           0.77225503       0.97883899       0.88657060 
           0.26068163       0.65549893       0.67629939 
           0.78275304       0.42784983       0.03201810 
           0.81774616       0.55203354       0.87149570 
           0.10152358       0.21527991       0.88359532 
           0.40142974       0.23764206       0.89083951 
           0.83062169       0.96173787       0.60813502 
           0.62894146       0.55311796       0.65515573 
           0.99776052       0.05942035       0.22725839 
   
  
  
           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 
  
 
 
  
          2        2        2 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       0.50000000       0.00000000 
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          0.00000000       0.00000000       0.00000000 
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          0.00000000       0.50000000       0.50000000 
          0.50000000       0.50000000       0.50000000 
  
  
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
       80
       -1
       -1
        87.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         2
     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
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        60
        -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
   
  
  
       98
       80
       80
      196
      160
      160
    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
         0.75000000      0.32000000      0.77000000      1.11000000      0.73000000
      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
  
  
        2
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        14.00100000      1.00000000     12.01100000     28.08500000     16.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      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
        75.00000000
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
         0.10000000
        -1.00000000
         0.00200000
        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
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    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
       60
        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  
  
 
 
        36 
         5 
  
   ion
   element
   atomtype
   
    N    1
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    Si   4
    Si   4
    O    5
    O    5
    O    5
    O    5
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
      22H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       7C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       2Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       4O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
          20.00000000       0.00000000       0.00000000 
           0.00000000      15.00000000       0.00000000 
           0.00000000       0.00000000      15.00000000 
   
      4500.00000000 
   
           0.05000000       0.00000000       0.00000000 
           0.00000000       0.06666667       0.00000000 
           0.00000000       0.00000000       0.06666667 
   
  
  
          0.55542305       0.17877622       0.91367873 
          0.64004309       0.50248852       0.95003857 
          0.26236752       0.65217248       0.49085697 
          0.74494214       0.74095972       0.82944913 
          0.36028552       0.14321140       0.73326767 
          0.57772333       0.32238597       0.58831359 
          0.43897601       0.75292850       0.26702976 
          0.30014355       0.10579798       0.93509594 
          0.04652808       0.25976019       0.27586364 
          0.43813418       0.12594206       0.49485490 
          0.98411543       0.80582388       0.37341543 
          0.63290042       0.79429648       0.87278517 
          0.22557808       0.42907435       0.41531974 
          0.05081846       0.38822978       0.16849334 
          0.08660043       0.67085435       0.06132858 
          0.87730568       0.10432174       0.23269322 
          0.22677609       0.48336480       0.32811381 
          0.54444897       0.82251110       0.58492794 
          0.98131949       0.29393214       0.65639269 
          0.38855052       0.98195178       0.00681782 
          0.23344883       0.30797988       0.69104023 
          0.91087381       0.05868430       0.27481022 
          0.14084817       0.13194680       0.78072818 
          0.65722951       0.80289592       0.86783696 
          0.30869361       0.79912161       0.05570059 
          0.68959735       0.83250665       0.42218044 
          0.49321032       0.49360098       0.06381932 
          0.77225503       0.97883899       0.88657060 
          0.26068163       0.65549893       0.67629939 
          0.78275304       0.42784983       0.03201810 
          0.81774616       0.55203354       0.87149570 
          0.10152358       0.21527991       0.88359532 
          0.40142974       0.23764206       0.89083951 
          0.83062169       0.96173787       0.60813502 
          0.62894146       0.55311796       0.65515573 
          0.99776052       0.05942035       0.22725839 
  
 
 
  
      40.07   40.28
      41.63   41.84
   
          6.34847707 
       -600.23300183 
      -2265.73674255 
        227.93777744 
       2564.72054280 
      -2541.99018201 
         -0.00528887 
       -363.15106451 
       3504.07976474 
        531.97028228 
        531.97557116 
        531.97204524 
   
  
  
      52.73   52.78
      52.74   52.78
   
        156.32396309 
        156.32985261 
        156.32592626 
   
  
  
      49.81   49.86
      49.82   49.86
   
        -30.54901754 
        -30.43025005 
        -30.50942838 
   
  
  
      41.75   41.80
      41.75   41.80
   
        -52.68307479 
        -52.51334538 
        -52.62649832 
   
  
  
      44.58   44.63
      45.22   45.26
   
        -53.31755185 
        -53.13881115 
        -53.25797162 
   
  
  
      40.14   40.23
      42.62   42.71
   
       -156.75233106 
       -156.71105880 
       -156.73857364 
   
  
  
      40.36   40.44
      43.11   43.19
   
         -8.15254205 
         -8.20132581 
         -8.16880330 
   
  
  
      40.01   40.06
      42.41   42.47
   
          9.71798773 
          9.92288898 
          9.78628815 
   
  
  
      43.34   43.41
      45.69   45.76
   
          9.32453731 
          9.40123371 
          9.35010278 
   
  
  
      43.47   43.53
      45.89   45.96
   
          8.17046704 
          8.27089352 
          8.20394253 
   
  
  
      43.38   43.44
      45.84   45.90
   
          5.39069919 
          5.31953443 
          5.36697760 
   
  
  
      44.57   44.64
      46.90   46.97
   
         -2.92439919 
         -2.88100965 
         -2.90993601 
   
  
  
      42.66   42.74
      45.30   45.38
   
         -4.88312896 
         -4.86197444 
         -4.87607745 
   
  
  
      43.20   43.30
      45.85   45.95
   
         -5.12085866 
         -5.11604476 
         -5.11925403 
   
  
  
      40.33   40.40
      43.44   43.51
   
         -3.97244619 
         -3.96848893 
         -3.97112710 
   
  
  
      41.55   41.60
      44.22   44.28
   
         -4.22995962 
         -4.20824419 
         -4.22272114 
   
  
  
      40.36   40.42
      42.74   42.80
   
         -4.05295135 
         -4.13405318 
         -4.07998529 
   
  
  
      41.73   41.78
      44.20   44.25
   
         -5.44392763 
         -5.57925294 
         -5.48903607 
   
  
  
      42.60   42.67
      45.12   45.20
   
         -5.37211266 
         -5.50864856 
         -5.41762463 
   
  
  
      40.78   40.84
      43.29   43.36
   
         -7.78188502 
         -7.93169548 
         -7.83182184 
   
  
  
      45.07   45.13
      47.75   47.82
   
         -7.91280789 
         -8.03347976 
         -7.95303185 
   
  
  
      41.23   41.30
      44.10   44.18
   
         -7.75127260 
         -7.80002494 
         -7.76752338 
   
  
  
      41.93   42.00
      44.46   44.53
   
         -7.50645800 
         -7.59948793 
         -7.53746798 
   
  
  
      45.01   45.10
      47.67   47.77
   
         -7.34881294 
         -7.44824614 
         -7.38195734 
   
  
  
      41.39   41.49
      45.03   45.14
   
         -6.66546740 
         -6.75502607 
         -6.69532029 
   
  
  
      40.16   40.29
      43.96   44.10
   
         -8.79982363 
         -8.77971902 
         -8.79312209 
   
  
  
      40.59   40.66
      43.33   43.41
   
        -10.42616923 
        -10.42040746 
        -10.42424864 
   
  
  
      42.60   42.67
      46.09   46.16
   
        -10.35176923 
        -10.35739450 
        -10.35364432 
   
  
  
      41.18   41.28
      45.11   45.22
   
        -11.95014325 
        -11.80750582 
        -11.90259744 
   
  
  
      41.34   41.45
      45.17   45.29
   
        -11.89824712 
        -11.75377559 
        -11.85008994 
   
  
  
      43.14   43.23
      47.54   47.65
   
        -16.17019713 
        -16.07496034 
        -16.13845153 
   
  
  
      43.12   43.20
      46.17   46.26
   
        -16.47742487 
        -16.43991621 
        -16.46492198 
   
  
  
      40.40   40.49
      43.00   43.10
   
        -17.88425507 
        -17.87750282 
        -17.88200432 
   
  
  
      39.11   39.17
      41.75   41.81
   
        -18.66399942 
        -18.62621515 
        -18.65140466 
   
  
  
      40.13   40.22
      42.80   42.89
   
        -22.16262145 
        -22.08182825 
        -22.13569038 
   
  
  
      43.86   43.93
      46.60   46.67
   
        -22.34351149 
        -22.26212043 
        -22.31638114 
   
  
  
      44.94   45.06
      47.63   47.76
   
        -22.29564002 
        -22.19865336 
        -22.26331113 
   
  
  
      41.72   41.81
      44.53   44.62
   
        -21.63376669 
        -21.59572684 
        -21.62108674 
   
  
  
      46.37   46.44
      49.11   49.18
   
        -20.62903717 
        -20.65150168 
        -20.63652534 
   
  
  
      42.76   42.86
      46.09   46.20
   
        -20.63076677 
        -20.65327459 
        -20.63826938 
   
  
  
      39.06   39.14
      42.12   42.20
   
        -20.80686083 
        -20.81102758 
        -20.80824975 
   
  
  
      41.50   41.58
      44.24   44.33
   
        -21.72228718 
        -21.73757434 
        -21.72738290 
   
  
  
      41.25   41.32
      44.09   44.16
   
        -24.63557888 
        -24.67854226 
        -24.64990000 
   
  
  
      40.53   40.62
      43.32   43.42
   
        -21.59854115 
        -21.56377936 
        -21.58695389 
   
  
  
      43.56   43.65
      46.35   46.44
   
        -11.03182918 
        -11.02992924 
        -11.03119586 
   
  
  
      43.42   43.50
      46.36   46.44
   
         -7.68760566 
         -7.72928405 
         -7.70149846 
   
  
  
      44.40   44.48
      48.22   48.31
   
         -8.04361100 
         -8.08321972 
         -8.05681391 
   
  
  
      44.66   44.72
      48.31   48.38
   
        -26.74073802 
        -26.77148059 
        -26.75098554 
   
  
  
      42.59   42.68
      46.40   46.49
   
        -14.09164906 
        -14.11350613 
        -14.09893475 
   
  
  
      47.26   47.36
      49.96   50.06
   
      -1633.70230410 
      -1633.77097046 
      -1633.72519289 
   
  
  
      40.67   40.76
      44.80   44.89
   
         25.24777840 
         25.24437896 
         25.24664525 
   
  
  
      39.16   39.20
      43.46   43.50
   
         73.13912267 
         73.12539717 
         73.13454751 
   
  
  
      43.31   43.39
      46.91   46.99
   
       -499.31723304 
       -499.33959459 
       -499.32468689 
   
  
  
      45.09   45.16
      48.81   48.88
   
     -12230.24691341 
     -12230.37317724 
     -12230.28900136 
   
  
  
      39.07   39.13
      42.35   42.42
   
         93.89167443 
         93.88328572 
         93.88887820 
   
  
  
      43.89   43.98
      47.23   47.32
   
      -2994.31397117 
      -2994.30000986 
      -2994.30931740 
   
  
  
      40.69   40.77
      43.49   43.57
   
         -6.02039058 
         -5.99553373 
         -6.01210496 
   
  
  
      44.37   44.47
      47.56   47.67
   
        -12.92075524 
        -12.90305366 
        -12.91485471 
   
  
  
      44.96   45.02
      48.41   48.47
   
         52.30297429 
         52.27770532 
         52.29455130