vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 10 21 
  20:23:50 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     200
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.73000000      0.32000000      0.77000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           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 
    
   
   
           0.17114346       0.39340484       0.06744988 
           0.73136946       0.37570157       0.58581533 
           0.84778320       0.58948211       0.72172336 
           0.94926712       0.54036127       0.69912896 
           0.15497407       0.37620112       0.21482884 
           0.72231074       0.27782430       0.54882875 
           0.48662236       0.74692772       0.36497279 
           0.20241819       0.20098381       0.91930139 
           0.66766592       0.42798328       0.82663935 
           0.89893752       0.25790841       0.36576557 
           0.95180765       0.78720177       0.07497542 
           0.26773881       0.79174910       0.07997486 
           0.04418312       0.40459197       0.89187300 
           0.67209171       0.91504928       0.90772467 
           0.06631453       0.11783310       0.08656620 
           0.41879608       0.16044120       0.85150135 
           0.73589544       0.96571782       0.99160038 
           0.63745669       0.92200976       0.88652215 
           0.55198092       0.22747065       0.58972572 
           0.11080030       0.31177949       0.26513259 
           0.87686611       0.53147972       0.63277770 
           0.62373145       0.91872683       0.50464013 
           0.24021593       0.84326116       0.09920692 
           0.25627356       0.75540921       0.13225717 
           0.22497465       0.33167417       0.11682436 
           0.10480988       0.11307797       0.08461093 
           0.42707983       0.04229783       0.80943261 
           0.92007391       0.80750459       0.12049551 
           0.51611620       0.63440605       0.89249337 
           0.94202310       0.28090644       0.34507546 
           0.67878958       0.96268364       0.06141397 
           0.13150973       0.70553344       0.45957006 
           0.61890149       0.03642736       0.48896507 
           0.16191885       0.80026921       0.33856512 
           0.48603631       0.08664947       0.89877978 
           0.99405302       0.45988686       0.68725082 
           0.14877713       0.77433292       0.37814278 
           0.45868736       0.57204318       0.47199098 
           0.73043161       0.42865046       0.68221614 
           0.59332018       0.97855364       0.52350261 
           0.44455679       0.09555694       0.85243417 
           0.73753716       0.42798460       0.47276831 
           0.69692658       0.42369164       0.75884394 
   
  
  
           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 
          37 
          38 
          39 
          40 
          41 
          42 
          43 
  
 
 
  
          1        1        1 
         0.00000000       0.00000000       0.00000000 
         1.00000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
       80
       -1
       -1
       111.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -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      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  
   
   
       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
   
  
  
       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
         1.11000000      0.73000000      0.32000000      0.77000000
      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     12.01100000
         0.00000000      0.00000000      0.00000000      0.00000000
         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
        62.79069767
         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  
  
 
 
        43 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    C    4
    C    4
    C    4
    C    4
    C    4
    C    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       5Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       7O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
      25H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       6C      12.01100000      4.00000000  PAW_PBE C 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 
   
  
  
          0.17114346       0.39340484       0.06744988 
          0.73136946       0.37570157       0.58581533 
          0.84778320       0.58948211       0.72172336 
          0.94926712       0.54036127       0.69912896 
          0.15497407       0.37620112       0.21482884 
          0.72231074       0.27782430       0.54882875 
          0.48662236       0.74692772       0.36497279 
          0.20241819       0.20098381       0.91930139 
          0.66766592       0.42798328       0.82663935 
          0.89893752       0.25790841       0.36576557 
          0.95180765       0.78720177       0.07497542 
          0.26773881       0.79174910       0.07997486 
          0.04418312       0.40459197       0.89187300 
          0.67209171       0.91504928       0.90772467 
          0.06631453       0.11783310       0.08656620 
          0.41879608       0.16044120       0.85150135 
          0.73589544       0.96571782       0.99160038 
          0.63745669       0.92200976       0.88652215 
          0.55198092       0.22747065       0.58972572 
          0.11080030       0.31177949       0.26513259 
          0.87686611       0.53147972       0.63277770 
          0.62373145       0.91872683       0.50464013 
          0.24021593       0.84326116       0.09920692 
          0.25627356       0.75540921       0.13225717 
          0.22497465       0.33167417       0.11682436 
          0.10480988       0.11307797       0.08461093 
          0.42707983       0.04229783       0.80943261 
          0.92007391       0.80750459       0.12049551 
          0.51611620       0.63440605       0.89249337 
          0.94202310       0.28090644       0.34507546 
          0.67878958       0.96268364       0.06141397 
          0.13150973       0.70553344       0.45957006 
          0.61890149       0.03642736       0.48896507 
          0.16191885       0.80026921       0.33856512 
          0.48603631       0.08664947       0.89877978 
          0.99405302       0.45988686       0.68725082 
          0.14877713       0.77433292       0.37814278 
          0.45868736       0.57204318       0.47199098 
          0.73043161       0.42865046       0.68221614 
          0.59332018       0.97855364       0.52350261 
          0.44455679       0.09555694       0.85243417 
          0.73753716       0.42798460       0.47276831 
          0.69692658       0.42369164       0.75884394 
  
 
 
  
       1.00    1.12
       1.89    2.01
   
          9.57847877 
        466.11448941 
      -4226.92279581 
        262.22887422 
       3570.94830049 
      -3499.21096548 
         -0.02510509 
       -578.89996735 
       4735.90026324 
        739.71157241 
        739.73667750 
        739.71994078 
   
  
  
       1.68    1.68
       1.68    1.68
   
        117.94583485 
        117.93759322 
        117.94308764 
   
  
  
       1.84    1.85
       1.84    1.85
   
       -151.66212263 
       -151.58049984 
       -151.63491503 
   
  
  
       1.70    1.70
       1.70    1.70
   
       -184.74246895 
       -184.70080284 
       -184.72858024 
   
  
  
       2.06    2.06
       2.14    2.15
   
       -185.59146684 
       -185.54677415 
       -185.57656928 
   
  
  
       1.42    1.42
       2.15    2.16
   
       -232.62899319 
       -232.60529141 
       -232.62109260 
   
  
  
       0.88    0.89
       1.93    1.94
   
       -169.26152022 
       -169.23412659 
       -169.25238901 
   
  
  
       1.32    1.33
       2.37    2.37
   
       -156.88535077 
       -157.01186898 
       -156.92752351 
   
  
  
       1.41    1.42
       2.70    2.71
   
       -153.35402689 
       -153.31684503 
       -153.34163294 
   
  
  
       1.05    1.05
       2.18    2.18
   
       -155.00968976 
       -154.90887837 
       -154.97608597 
   
  
  
       1.38    1.39
       2.27    2.28
   
       -160.02564870 
       -160.00549706 
       -160.01893149 
   
  
  
       1.26    1.27
       2.24    2.24
   
       -152.24094634 
       -152.16003017 
       -152.21397428 
   
  
  
       1.41    1.42
       2.36    2.37
   
       -150.33007334 
       -149.95470589 
       -150.20495085 
   
  
  
       1.34    1.36
       2.27    2.29
   
       -155.12186540 
       -155.00349983 
       -155.08241021 
   
  
  
       1.38    1.39
       2.40    2.41
   
       -152.99691419 
       -153.07896820 
       -153.02426553 
   
  
  
       1.20    1.23
       2.31    2.34
   
       -153.39292090 
       -153.47021921 
       -153.41868700 
   
  
  
       1.27    1.27
       2.35    2.36
   
       -151.79192348 
       -151.59994833 
       -151.72793176 
   
  
  
       1.35    1.36
       2.44    2.45
   
       -150.97775812 
       -150.99823661 
       -150.98458428 
   
  
  
       1.14    1.14
       2.21    2.21
   
       -149.52547899 
       -149.29620454 
       -149.44905417 
   
  
  
       1.41    1.41
       2.43    2.43
   
       -149.18317386 
       -148.81297140 
       -149.05977304 
   
  
  
       1.40    1.40
       2.43    2.43
   
       -149.18866369 
       -148.63983345 
       -149.00572027 
   
  
  
       1.22    1.23
       2.20    2.21
   
       -149.38914199 
       -148.87156392 
       -149.21661597 
   
  
  
       1.33    1.33
       2.30    2.30
   
       -149.03047220 
       -148.66243662 
       -148.90779367 
   
  
  
       1.40    1.40
       2.54    2.54
   
       -149.28142884 
       -148.85026835 
       -149.13770868 
   
  
  
       1.34    1.34
       2.37    2.37
   
       -149.28874156 
       -149.02155746 
       -149.19968019 
   
  
  
       1.29    1.29
       2.35    2.36
   
       -149.11465638 
       -148.64896473 
       -148.95942583 
   
  
  
       1.45    1.46
       2.61    2.62
   
       -149.11393896 
       -148.52395755 
       -148.91727849 
   
  
  
       1.11    1.11
       2.30    2.30
   
       -149.07725141 
       -148.56744247 
       -148.90731510 
   
  
  
       1.33    1.33
       2.47    2.47
   
       -149.09392768 
       -148.47395670 
       -148.88727069 
   
  
  
       1.18    1.18
       2.37    2.37
   
       -149.09289538 
       -148.54144756 
       -148.90907944 
   
  
  
       1.19    1.19
       2.38    2.38
   
       -149.11347876 
       -148.54938869 
       -148.92544874 
   
  
  
       1.18    1.18
       2.43    2.44
   
       -149.11262769 
       -148.51594264 
       -148.91373268 
   
  
  
       1.21    1.21
       2.33    2.33
   
       -149.12609156 
       -148.53107795 
       -148.92775369 
   
  
  
       1.35    1.37
       2.42    2.44
   
       -149.12522096 
       -148.55561723 
       -148.93535305 
   
  
  
       1.11    1.11
       2.35    2.35
   
       -149.13243905 
       -148.56819031 
       -148.94435613 
   
  
  
       1.38    1.38
       2.48    2.48
   
       -149.13971697 
       -148.57333851 
       -148.95092415 
   
  
  
       1.33    1.33
       2.40    2.41
   
       -149.13715221 
       -148.55934221 
       -148.94454888 
   
  
  
       1.27    1.27
       2.35    2.35
   
       -149.14158782 
       -148.56476598 
       -148.94931387 
   
  
  
       1.19    1.19
       2.38    2.38
   
       -149.14319029 
       -148.57084996 
       -148.95241018 
   
  
  
       1.28    1.28
       2.41    2.41
   
       -149.14348753 
       -148.57615843 
       -148.95437783