vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 03 20 
  20:35:20 
 
 
  tertiary + HBr + SnO2
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
       2
        0.00001000
       -0.02000000
     800
       2
       1
      400.00000000
        1.41000000      0.73000000      0.77000000      0.32000000      1.14000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
            4.73727000       0.00000000       0.00000000 
            0.00000000       4.73727000       0.00000000 
            0.00000000       0.00000000      22.37276000 
    
        502.08337334 
    
            0.21109204       0.00000000       0.00000000 
            0.00000000       0.21109204       0.00000000 
            0.00000000       0.00000000       0.04469721 
    
   
   
           0.49999846       0.49999961       0.42872590 
           0.50000000       0.50000000       0.57127591 
           0.00000004       0.00000000       0.50000011 
           0.99999957       0.99999991       0.99999944 
           0.50000000       0.50000000       0.92872408 
           0.50081963       0.50030464       0.07093015 
           0.69304022       0.69304043       0.50000016 
           0.19295549       0.80704511       0.42875644 
           0.19295546       0.80704454       0.57124423 
           0.80704454       0.19295546       0.57124423 
           0.80704440       0.19295483       0.42875649 
           0.30695972       0.30695957       0.50000013 
           0.69304217       0.30695799       0.99999881 
           0.19295546       0.19295546       0.92875577 
           0.19295458       0.19295611       0.07124092 
           0.30695816       0.69304158       0.99999900 
           0.80704668       0.80704599       0.07124184 
           0.80704454       0.80704454       0.92875577 
           0.50871941       0.49944006       0.16816062 
           0.45483440       0.79026871       0.19110326 
           0.27642491       0.31285478       0.19135312 
           0.61389630       0.93478839       0.17349767 
           0.46184110       0.79037240       0.23978697 
           0.24651902       0.85285135       0.17592436 
           0.71239996       0.42339859       0.18407327 
           0.07310243       0.39180883       0.17564916 
           0.27958108       0.31154254       0.24003546 
           0.30913854       0.10838284       0.17517922 
           0.20221600       0.52345499       0.31610856 
           0.51040751       0.52345752       0.31610917 
   
  
  
           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 
  
 
 
  
          7        7        2 
         0.00000000       0.00000000       0.00000000 
         0.14285714       0.00000000       0.00000000 
         0.00000000       0.14285714       0.00000000 
         0.00000000       0.00000000       0.50000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.14285714       0.00000000       0.00000000 
          0.00000000       0.14285714       0.00000000 
          0.28571429       0.00000000       0.00000000 
          0.00000000       0.28571429       0.00000000 
          0.42857143       0.00000000       0.00000000 
          0.00000000       0.42857143       0.00000000 
          0.14285714       0.14285714       0.00000000 
         -0.14285714       0.14285714       0.00000000 
          0.28571429       0.14285714       0.00000000 
         -0.14285714       0.28571429       0.00000000 
         -0.28571429       0.14285714       0.00000000 
          0.14285714       0.28571429       0.00000000 
          0.42857143       0.14285714       0.00000000 
         -0.14285714       0.42857143       0.00000000 
         -0.42857143       0.14285714       0.00000000 
          0.14285714       0.42857143       0.00000000 
          0.28571429       0.28571429       0.00000000 
         -0.28571429       0.28571429       0.00000000 
          0.42857143       0.28571429       0.00000000 
         -0.28571429       0.42857143       0.00000000 
         -0.42857143       0.28571429       0.00000000 
          0.28571429       0.42857143       0.00000000 
          0.42857143       0.42857143       0.00000000 
         -0.42857143       0.42857143       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.14285714       0.00000000       0.50000000 
          0.00000000       0.14285714       0.50000000 
          0.28571429       0.00000000       0.50000000 
          0.00000000       0.28571429       0.50000000 
          0.42857143       0.00000000       0.50000000 
          0.00000000       0.42857143       0.50000000 
          0.14285714       0.14285714       0.50000000 
         -0.14285714       0.14285714       0.50000000 
          0.28571429       0.14285714       0.50000000 
         -0.14285714       0.28571429       0.50000000 
         -0.28571429       0.14285714       0.50000000 
          0.14285714       0.28571429       0.50000000 
          0.42857143       0.14285714       0.50000000 
         -0.14285714       0.42857143       0.50000000 
         -0.42857143       0.14285714       0.50000000 
          0.14285714       0.42857143       0.50000000 
          0.28571429       0.28571429       0.50000000 
         -0.28571429       0.28571429       0.50000000 
          0.42857143       0.28571429       0.50000000 
         -0.28571429       0.42857143       0.50000000 
         -0.42857143       0.28571429       0.50000000 
          0.28571429       0.42857143       0.50000000 
          0.42857143       0.42857143       0.50000000 
         -0.42857143       0.42857143       0.50000000 
  
  
          0.01020408 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.01020408 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
          0.02040816 
  
 
 
  
   tertiary + HBr + SnO2
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       11
      112
       -1
       -1
       183.00000000
        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
   
   
         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
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        60
        -5
         2
        400.00000000
    
      T  
      F  
           0.00100000
           0.00000002
           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
   
  
  
       24
       24
      112
       48
       48
      224
    F  
  
  
      800
        2
        0
        2
         0.00000000
        -0.02000000
        1
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
      800
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         1.41000000      0.73000000      0.77000000      0.32000000      1.14000000
      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  
       118.71000000     16.00000000     12.01100000      1.00000000     79.90400000
         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
        10.04166747
         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
       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  
  
 
 
        30 
         5 
  
   ion
   element
   atomtype
   
    Sn   1
    Sn   1
    Sn   1
    Sn   1
    Sn   1
    Sn   1
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    C    3
    C    3
    C    3
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    Br   5
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       6Sn    118.71000000     14.00000000  PAW_PBE Sn_d 06Sep2000                
      12O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       3C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       8H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       1Br     79.90400000      7.00000000  PAW_PBE Br 06Sep2000                  
   
  
 
 
  
   
           4.73727000       0.00000000       0.00000000 
           0.00000000       4.73727000       0.00000000 
           0.00000000       0.00000000      22.37276000 
   
       502.08337334 
   
           0.21109204       0.00000000       0.00000000 
           0.00000000       0.21109204       0.00000000 
           0.00000000       0.00000000       0.04469721 
   
  
  
          0.49999846       0.49999961       0.42872590 
          0.50000000       0.50000000       0.57127591 
          0.00000004       0.00000000       0.50000011 
          0.99999957       0.99999991       0.99999944 
          0.50000000       0.50000000       0.92872408 
          0.50081963       0.50030464       0.07093015 
          0.69304022       0.69304043       0.50000016 
          0.19295549       0.80704511       0.42875644 
          0.19295546       0.80704454       0.57124423 
          0.80704454       0.19295546       0.57124423 
          0.80704440       0.19295483       0.42875649 
          0.30695972       0.30695957       0.50000013 
          0.69304217       0.30695799       0.99999881 
          0.19295546       0.19295546       0.92875577 
          0.19295458       0.19295611       0.07124092 
          0.30695816       0.69304158       0.99999900 
          0.80704668       0.80704599       0.07124184 
          0.80704454       0.80704454       0.92875577 
          0.50871941       0.49944006       0.16816062 
          0.45483440       0.79026871       0.19110326 
          0.27642491       0.31285478       0.19135312 
          0.61389630       0.93478839       0.17349767 
          0.46184110       0.79037240       0.23978697 
          0.24651902       0.85285135       0.17592436 
          0.71239996       0.42339859       0.18407327 
          0.07310243       0.39180883       0.17564916 
          0.27958108       0.31154254       0.24003546 
          0.30913854       0.10838284       0.17517922 
          0.20221600       0.52345499       0.31610856 
          0.51040751       0.52345752       0.31610917 
  
 
 
  
   
   
   
        329.54402296 
       1824.72662451 
     -18106.22841998 
        744.93092687 
      14209.60429922 
     -14450.17886768 
         -0.00746887 
        481.78009987 
      17455.44151693 
       2489.61273384 
       2489.62020270 
       2489.61522346 
   
  
  
   
   
   
        318.26323105 
        318.26418214 
        318.26354808 
   
  
  
   
   
   
       -144.58006385 
       -144.56685503 
       -144.57566091 
   
  
  
   
   
   
       -185.40556352 
       -185.38547021 
       -185.39886575 
   
  
  
   
   
   
       -187.03030772 
       -187.00994482 
       -187.02352008 
   
  
  
   
   
   
       -156.95409102 
       -156.91692326 
       -156.94170176 
   
  
  
   
   
   
       -157.78662376 
       -157.75061084 
       -157.77461946 
   
  
  
   
   
   
       -156.14010057 
       -156.13299996 
       -156.13773370 
   
  
  
   
   
   
       -155.30935666 
       -155.32068842 
       -155.31313391 
   
  
  
   
   
   
       -155.13781844 
       -155.14637939 
       -155.14067209 
   
  
  
   
   
   
       -155.12656239 
       -155.13738701 
       -155.13017060 
   
  
  
   
   
   
       -155.02274430 
       -155.05297867 
       -155.03282243 
   
  
  
   
   
   
       -155.01510326 
       -155.03802635 
       -155.02274429 
   
  
  
   
   
   
       -155.01278786 
       -155.03759539 
       -155.02105704 
   
  
  
   
   
   
       -155.01122905 
       -155.03336456 
       -155.01860755 
   
  
  
   
   
   
       -155.00809076 
       -155.03453629 
       -155.01690594 
   
  
  
   
   
   
       -155.00810508 
       -155.03238308 
       -155.01619775 
   
  
  
   
   
   
       -155.01001458 
       -155.03767859 
       -155.01923591 
   
  
  
   
   
   
       -155.00975707 
       -155.03370023 
       -155.01773812 
   
  
  
   
   
   
       -155.01075773 
       -155.03683955 
       -155.01945167 
   
  
  
   
   
   
       -155.01155120 
       -155.03689236 
       -155.01999825 
   
  
  
   
   
   
       -155.01169084 
       -155.03719365 
       -155.02019178 
   
  
  
   
   
   
       -155.01180993 
       -155.03719919 
       -155.02027302 
   
  
  
   
   
   
       -155.01184379 
       -155.03732657 
       -155.02033805 
   
  
  
   
   
   
        329.54402296 
       1824.72662451 
     -18424.98634847 
        760.86135605 
      20786.41130416 
     -21024.95101331 
          0.02548902 
      -1862.08480234 
      17455.44151693 
       -155.01185050 
       -155.03733952 
       -155.02034684 
   
  
  
   
    
            4.73727000       0.00000000       0.00000000 
            0.00000000       4.73727000       0.00000000 
            0.00000000       0.00000000      22.37276000 
    
        502.08337334 
    
            0.21109204       0.00000000       0.00000000 
            0.00000000       0.21109204       0.00000000 
            0.00000000       0.00000000       0.04469721 
    
   
   
           0.49999846       0.49999961       0.42872590 
           0.50000000       0.50000000       0.57127591 
           0.00000004       0.00000000       0.50000011 
           0.99999957       0.99999991       0.99999944 
           0.50000000       0.50000000       0.92872408 
           0.50081963       0.50030464       0.07093015 
           0.69304022       0.69304043       0.50000016 
           0.19295549       0.80704511       0.42875644 
           0.19295546       0.80704454       0.57124423 
           0.80704454       0.19295546       0.57124423 
           0.80704440       0.19295483       0.42875649 
           0.30695972       0.30695957       0.50000013 
           0.69304217       0.30695799       0.99999881 
           0.19295546       0.19295546       0.92875577 
           0.19295458       0.19295611       0.07124092 
           0.30695816       0.69304158       0.99999900 
           0.80704668       0.80704599       0.07124184 
           0.80704454       0.80704454       0.92875577 
           0.50871941       0.49944006       0.16816062 
           0.45483440       0.79026871       0.19110326 
           0.27642491       0.31285478       0.19135312 
           0.61389630       0.93478839       0.17349767 
           0.46184110       0.79037240       0.23978697 
           0.24651902       0.85285135       0.17592436 
           0.71239996       0.42339859       0.18407327 
           0.07310243       0.39180883       0.17564916 
           0.27958108       0.31154254       0.24003546 
           0.30913854       0.10838284       0.17517922 
           0.20221600       0.52345499       0.31610856 
           0.51040751       0.52345752       0.31610917 
   
  
  
          0.07588304      -0.09504749       3.79781976 
         -0.00071672      -0.00112084      -1.78621138 
         -0.00364726      -0.00114437      -0.45159800 
          0.01181438      -0.00058283       0.82364723 
         -0.00274545       0.00352611       1.84943100 
          0.14287843      -0.13211960      -0.21905768 
          0.34192130       0.34989389      -0.00426369 
          1.04402444      -1.16820414      -1.44755007 
          1.18632093      -1.18264910       1.69126851 
         -1.18802320       1.18439734       1.69382790 
         -1.08243192       1.17437867      -1.44082564 
         -0.35880917      -0.36758273       0.01998394 
          0.20714653      -0.21444515      -0.14376716 
          1.22225148       1.22143917      -1.70846467 
          0.22745901       0.18208755       0.13397116 
         -0.20813485       0.20010460      -0.12491434 
         -0.10944155      -0.12615715       0.38313989 
         -1.22561001      -1.22584367      -1.70707216 
         -0.59568093      -0.20400913       1.15761857 
          1.07424932      -1.32432423      -1.08391654 
         -0.38260471       2.03728166      -0.47303241 
          0.20651894       0.12878196       0.02765699 
         -0.16396038       0.59796528      -0.21486053 
         -0.31816827      -1.00700046       0.04771140 
          0.39115368      -0.22283398      -0.35904444 
         -0.13267781       0.04424577       0.03684647 
         -0.22308253      -0.36154558       0.00265062 
         -0.60769016       0.64178795      -0.33304145 
          0.32955776       0.20386852       0.16816637 
          0.14224567      -0.33514805      -0.33611966 
  
  
        -29.52001911       0.83088039       2.34769457 
          0.83088032       2.90293050      -0.71526351 
          2.34769452      -0.71526379      37.71142688 
  
  
      -155.01185050 
      -155.03733952 
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