vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 17 
  14:36:42 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       2
       2
       1
      95
       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 
            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 
    
   
   
           0.68661310       0.46335843       0.59395848 
           0.71008843       0.45824508       0.65563202 
           0.72576308       0.44915057       0.54980474 
           0.15192390       0.51676712       0.36772521 
           0.20833425       0.60962999       0.36779584 
           0.22153919       0.51869622       0.29311041 
           0.11158560       0.54792902       0.65750756 
           0.15096493       0.63668543       0.59799304 
           0.10757733       0.55050719       0.53854674 
           0.42034241       0.42975264       0.29485177 
           0.41958251       0.33963282       0.37293968 
           0.34684537       0.40864231       0.35981863 
           0.53582464       0.27791549       0.57270412 
           0.53481277       0.34903938       0.47815120 
           0.56206208       0.39180346       0.58206930 
           0.24785187       0.68894180       0.50451910 
           0.30572114       0.66622029       0.59105245 
           0.33051129       0.65528932       0.47755864 
           0.44199206       0.62087117       0.55901158 
           0.45131705       0.55742435       0.65827143 
           0.51397408       0.55358489       0.57468785 
           0.32588229       0.44450000       0.64157042 
           0.31140207       0.37701967       0.54735966 
           0.32875995       0.44396851       0.56791525 
           0.20480442       0.53652232       0.36068976 
           0.13977257       0.56454778       0.59674487 
           0.40216790       0.40850249       0.36086580 
           0.52603588       0.34654128       0.55022519 
           0.28903335       0.64460582       0.52456695 
           0.45956727       0.55685099       0.58562108 
           0.41866513       0.45764664       0.53522490 
           0.26382335       0.52404904       0.52665592 
           0.24548038       0.49047217       0.42342530 
           0.19883434       0.51174240       0.59537627 
           0.42708200       0.46909424       0.42564003 
           0.45771805       0.36617657       0.57031844 
   
  
  
           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 
  
 
 
  
          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
        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  
   
   
        95
        -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
         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
       95
        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 
   
  
  
          0.68661310       0.46335843       0.59395848 
          0.71008843       0.45824508       0.65563202 
          0.72576308       0.44915057       0.54980474 
          0.15192390       0.51676712       0.36772521 
          0.20833425       0.60962999       0.36779584 
          0.22153919       0.51869622       0.29311041 
          0.11158560       0.54792902       0.65750756 
          0.15096493       0.63668543       0.59799304 
          0.10757733       0.55050719       0.53854674 
          0.42034241       0.42975264       0.29485177 
          0.41958251       0.33963282       0.37293968 
          0.34684537       0.40864231       0.35981863 
          0.53582464       0.27791549       0.57270412 
          0.53481277       0.34903938       0.47815120 
          0.56206208       0.39180346       0.58206930 
          0.24785187       0.68894180       0.50451910 
          0.30572114       0.66622029       0.59105245 
          0.33051129       0.65528932       0.47755864 
          0.44199206       0.62087117       0.55901158 
          0.45131705       0.55742435       0.65827143 
          0.51397408       0.55358489       0.57468785 
          0.32588229       0.44450000       0.64157042 
          0.31140207       0.37701967       0.54735966 
          0.32875995       0.44396851       0.56791525 
          0.20480442       0.53652232       0.36068976 
          0.13977257       0.56454778       0.59674487 
          0.40216790       0.40850249       0.36086580 
          0.52603588       0.34654128       0.55022519 
          0.28903335       0.64460582       0.52456695 
          0.45956727       0.55685099       0.58562108 
          0.41866513       0.45764664       0.53522490 
          0.26382335       0.52404904       0.52665592 
          0.24548038       0.49047217       0.42342530 
          0.19883434       0.51174240       0.59537627 
          0.42708200       0.46909424       0.42564003 
          0.45771805       0.36617657       0.57031844 
  
 
 
  
       4.34    4.51
       7.70    7.88
   
          6.34847707 
       5741.54159136 
      -8307.17406959 
        264.06252480 
       2564.72054280 
      -2541.99018201 
          0.02426899 
       -543.17958993 
       3504.07976474 
        688.43332823 
        688.40905923 
        688.42523856 
   
  
  
       5.84    5.85
       5.84    5.86
   
        105.14074170 
        105.14462798 
        105.14203713 
   
  
  
       5.01    5.02
       5.01    5.02
   
       -146.32987506 
       -146.34999867 
       -146.33658293 
   
  
  
       4.92    4.93
       4.92    4.93
   
       -169.21317944 
       -169.22713032 
       -169.21782973 
   
  
  
       5.20    5.21
       5.61    5.62
   
       -169.70802511 
       -169.72249197 
       -169.71284740 
   
  
  
       3.08    3.12
       6.65    6.70
   
        -70.01937969 
        -70.03844465 
        -70.02573467 
   
  
  
       2.67    2.76
       6.29    6.40
   
       -119.83034177 
       -119.84746286 
       -119.83604880 
   
  
  
       3.20    3.24
       6.48    6.52
   
       -134.97033253 
       -134.99039100 
       -134.97701868 
   
  
  
       3.21    3.26
       6.98    7.03
   
       -164.55146587 
       -164.58032356 
       -164.56108510 
   
  
  
       3.32    3.36
       7.27    7.31
   
       -176.49850666 
       -176.53368808 
       -176.51023380 
   
  
  
       2.85    2.92
       6.68    6.77
   
       -183.94597661 
       -183.97747106 
       -183.95647476 
   
  
  
       2.75    2.86
       6.35    6.46
   
       -188.35559731 
       -188.38560614 
       -188.36560025 
   
  
  
       3.15    3.20
       6.88    6.96
   
       -189.32032044 
       -189.35705049 
       -189.33256379 
   
  
  
       3.10    3.15
       7.23    7.30
   
       -190.34009853 
       -190.37509307 
       -190.35176338 
   
  
  
       2.86    2.92
       7.32    7.39
   
       -190.70940863 
       -190.74655506 
       -190.72179077 
   
  
  
       3.15    3.23
       7.66    7.75
   
       -191.28708325 
       -191.32410793 
       -191.29942481 
   
  
  
       3.09    3.14
       7.13    7.19
   
       -191.67682111 
       -191.71389337 
       -191.68917853 
   
  
  
       2.72    2.88
       7.16    7.32
   
       -191.89936470 
       -191.93656917 
       -191.91176619 
   
  
  
       2.74    2.83
       6.96    7.06
   
       -192.05544272 
       -192.09267644 
       -192.06785396 
   
  
  
       2.55    2.57
       6.60    6.63
   
       -192.12451462 
       -192.16172459 
       -192.13691794 
   
  
  
       3.18    3.25
       7.01    7.11
   
       -192.13900760 
       -192.17619283 
       -192.15140267 
   
  
  
       3.27    3.29
       7.75    7.79
   
       -192.14303663 
       -192.18023652 
       -192.15543659 
   
  
  
       3.30    3.35
       7.51    7.57
   
       -192.14478559 
       -192.18200162 
       -192.15719093 
   
  
  
       2.22    2.33
       6.65    6.76
   
       -192.14508900 
       -192.18230216 
       -192.15749339 
   
  
  
       2.39    2.45
       6.86    6.95
   
       -192.14556290 
       -192.18277624 
       -192.15796735 
   
  
  
       2.56    2.63
       7.01    7.08
   
       -192.14600830 
       -192.18322780 
       -192.15841480 
   
  
  
       2.52    2.69
       6.96    7.14
   
       -192.14627347 
       -192.18349434 
       -192.15868042 
   
  
  
       2.28    2.37
       6.81    6.92
   
       -192.14649016 
       -192.18371113 
       -192.15889715 
   
  
  
       2.36    2.43
       6.98    7.07
   
       -192.14651948 
       -192.18374091 
       -192.15892662 
   
  
  
       2.40    2.43
       6.70    6.74
   
       -192.14653080 
       -192.18375224 
       -192.15893794 
   
  
  
       2.24    2.33
       6.33    6.43
   
       -192.14653702 
       -192.18375839 
       -192.15894414 
   
  
  
       2.02    2.10
       6.13    6.22
   
       -192.14666244 
       -192.18388401 
       -192.15906963 
   
  
  
       1.92    1.95
       6.41    6.44
   
       -192.14674677 
       -192.18396834 
       -192.15915396 
   
  
  
       1.67    1.71
       6.37    6.40
   
       -192.14724917 
       -192.18447074 
       -192.15965636 
   
  
  
       1.88    1.91
       6.26    6.29
   
       -353.60175118 
       -353.63897094 
       -353.61415777 
   
  
  
       1.12    1.14
       4.55    4.57
   
       -191.77147362 
       -191.80868869 
       -191.78387864 
   
  
  
       0.59    0.59
       2.29    2.29
   
       -192.13495799 
       -192.17227443 
       -192.14739681 
   
  
  
       0.66    0.67
       2.04    2.04
   
       -192.15481922 
       -192.19212340 
       -192.16725395 
   
  
  
       0.64    0.64
       2.02    2.02
   
       -192.15483590 
       -192.19211070 
       -192.16726084 
   
  
  
       0.73    0.73
       2.09    2.10
   
       -192.17611208 
       -192.21337487 
       -192.18853301 
   
  
  
       0.70    0.71
       2.06    2.06
   
      -4056.28165132 
      -4056.25833185 
      -4056.27387816 
   
  
  
       0.72    0.72
       2.08    2.09
   
    -175020.55419044 
    -175020.54670216 
    -175020.55169435 
   
  
  
       0.68    0.69
       2.04    2.04
   
     -29342.41045125 
     -29342.39175848 
     -29342.40422033 
   
  
  
       0.75    0.75
       2.13    2.14
   
    -146572.08320085 
    -146572.04384120 
    -146572.07008097 
   
  
  
       0.76    0.76
       2.19    2.19
   
     -75996.72900597 
     -75996.71421002 
     -75996.72407399 
   
  
  
       0.74    0.74
       2.16    2.16
   
     -23389.36362686 
     -23389.38603978 
     -23389.37109783 
   
  
  
       0.70    0.70
       2.14    2.15
   
     -62898.89658267 
     -62898.85688322 
     -62898.88334952 
   
  
  
       0.73    0.74
       2.17    2.18
   
    -471200.80875863 
    -471200.79349482 
    -471200.80367069 
   
  
  
       0.72    0.72
       2.13    2.13
   
    -701622.61074588 
    -701622.57845447 
    -701622.59998208 
   
  
  
       0.75    0.75
       2.14    2.15
   
    -126991.81921632 
    -126991.82858262 
    -126991.82233842 
   
  
  
       0.76    0.76
       2.18    2.19
   
    -187511.77583652 
    -187511.73031645 
    -187511.76066316