vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 09 10 
  19:06:49 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       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 
            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 
    
   
   
           0.34231004       0.39882633       0.54786596 
           0.34398431       0.45738654       0.58408428 
           0.38716384       0.39074765       0.51632242 
           0.27775449       0.70775895       0.66079136 
           0.23914390       0.60172500       0.68172980 
           0.32238275       0.62315659       0.71981067 
           0.34641067       0.81714459       0.39449795 
           0.26927778       0.80888116       0.45430980 
           0.34755661       0.79354299       0.51139185 
           0.11883287       0.42888332       0.56496523 
           0.13666862       0.31320326       0.57534844 
           0.14470621       0.38439980       0.66918031 
           0.32976582       0.22549253       0.55987658 
           0.29145613       0.14732696       0.48447931 
           0.36745373       0.20213599       0.45383201 
           0.17968891       0.69675524       0.52204520 
           0.16726469       0.63226018       0.42428125 
           0.16425556       0.58042359       0.53098752 
           0.16830750       0.45922332       0.39731442 
           0.21665632       0.38525678       0.32904601 
           0.15925560       0.34021255       0.40838901 
           0.28318826       0.50084196       0.35433287 
           0.35983271       0.50058839       0.41543405 
           0.30520430       0.50525963       0.42109602 
           0.28670568       0.63522307       0.66520058 
           0.32040644       0.78127616       0.44835055 
           0.15231494       0.38010271       0.59669111 
           0.31919814       0.21104262       0.48915291 
           0.18996378       0.63156535       0.49109213 
           0.19447594       0.39509201       0.39528304 
           0.26517840       0.38319094       0.48528741 
           0.28182333       0.60806485       0.48290771 
           0.31477880       0.60033474       0.58503295 
           0.31959992       0.68882826       0.42640516 
           0.22031071       0.39671322       0.57876629 
           0.28021806       0.27912308       0.44825854 
   
  
  
           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 
         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       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.00000000 
          0.50000000       0.00000000       0.50000000 
          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
       62
       -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
   
   
         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
     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
           0.00000004
           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
  
  
        1
        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
       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 
   
  
  
          0.34231004       0.39882633       0.54786596 
          0.34398431       0.45738654       0.58408428 
          0.38716384       0.39074765       0.51632242 
          0.27775449       0.70775895       0.66079136 
          0.23914390       0.60172500       0.68172980 
          0.32238275       0.62315659       0.71981067 
          0.34641067       0.81714459       0.39449795 
          0.26927778       0.80888116       0.45430980 
          0.34755661       0.79354299       0.51139185 
          0.11883287       0.42888332       0.56496523 
          0.13666862       0.31320326       0.57534844 
          0.14470621       0.38439980       0.66918031 
          0.32976582       0.22549253       0.55987658 
          0.29145613       0.14732696       0.48447931 
          0.36745373       0.20213599       0.45383201 
          0.17968891       0.69675524       0.52204520 
          0.16726469       0.63226018       0.42428125 
          0.16425556       0.58042359       0.53098752 
          0.16830750       0.45922332       0.39731442 
          0.21665632       0.38525678       0.32904601 
          0.15925560       0.34021255       0.40838901 
          0.28318826       0.50084196       0.35433287 
          0.35983271       0.50058839       0.41543405 
          0.30520430       0.50525963       0.42109602 
          0.28670568       0.63522307       0.66520058 
          0.32040644       0.78127616       0.44835055 
          0.15231494       0.38010271       0.59669111 
          0.31919814       0.21104262       0.48915291 
          0.18996378       0.63156535       0.49109213 
          0.19447594       0.39509201       0.39528304 
          0.26517840       0.38319094       0.48528741 
          0.28182333       0.60806485       0.48290771 
          0.31477880       0.60033474       0.58503295 
          0.31959992       0.68882826       0.42640516 
          0.22031071       0.39671322       0.57876629 
          0.28021806       0.27912308       0.44825854 
  
 
 
  
      21.37   21.55
      22.37   22.56
   
          6.34847707 
       6938.55174349 
      -9498.21747051 
        255.48824095 
       2573.98116666 
      -2551.36142167 
          0.00454611 
       -532.17319587 
       3504.07976474 
        696.70185096 
        696.69730485 
        696.70033559 
   
  
  
      25.80   25.80
      25.80   25.80
   
        116.38611315 
        116.39652275 
        116.38958302 
   
  
  
      21.99   21.99
      21.99   21.99
   
       -176.27916583 
       -176.26946493 
       -176.27593220 
   
  
  
      21.43   21.43
      21.43   21.43
   
       -212.51219509 
       -212.45599276 
       -212.49346098 
   
  
  
      22.35   22.35
      22.70   22.69
   
       -213.42141327 
       -213.36499443 
       -213.40260699 
   
  
  
      21.48   21.48
      22.77   22.76
   
       -195.31718432 
       -195.26076562 
       -195.29837809 
   
  
  
      21.68   21.67
      22.89   22.89
   
       -192.73720348 
       -192.68078464 
       -192.71839720 
   
  
  
      22.29   22.29
      23.53   23.53
   
       -192.05741536 
       -192.00099663 
       -192.03860911 
   
  
  
      21.65   21.65
      22.94   22.93
   
       -191.84131144 
       -191.78489270 
       -191.82250519 
   
  
  
      21.38   21.37
      22.66   22.66
   
       -191.79309266 
       -191.73667394 
       -191.77428642 
   
  
  
      23.46   23.46
      24.77   24.76
   
       -191.77952042 
       -191.72310173 
       -191.76071419 
   
  
  
      20.43   20.43
      21.89   21.89
   
       -191.76251943 
       -191.70610075 
       -191.74371320 
   
  
  
      20.15   20.14
      21.61   21.60
   
       -191.75889735 
       -191.70247867 
       -191.74009112 
   
  
  
      19.48   19.48
      20.90   20.90
   
       -191.76643530 
       -191.71001661 
       -191.74762907 
   
  
  
      19.89   19.89
      21.28   21.28
   
       -191.77550072 
       -191.71908203 
       -191.75669449 
   
  
  
      21.49   21.48
      22.84   22.84
   
       -191.78007679 
       -191.72365811 
       -191.76127057 
   
  
  
      20.09   20.09
      21.48   21.48
   
       -191.78687486 
       -191.73045618 
       -191.76806863 
   
  
  
      20.49   20.49
      21.84   21.83
   
       -191.79007118 
       -191.73365251 
       -191.77126495 
   
  
  
      20.98   20.98
      22.27   22.27
   
       -191.79201553 
       -191.73559686 
       -191.77320931 
   
  
  
      18.94   18.94
      20.29   20.28
   
       -191.79290707 
       -191.73648841 
       -191.77410085 
   
  
  
      16.74   16.74
      18.10   18.10
   
       -191.79322479 
       -191.73680613 
       -191.77441857 
   
  
  
      16.08   16.07
      17.41   17.40
   
       -191.79342327 
       -191.73700461 
       -191.77461705 
   
  
  
      16.86   16.86
      18.16   18.16
   
       -191.79350097 
       -191.73708231 
       -191.77469475 
   
  
  
      15.46   15.46
      16.77   16.77
   
       -191.79354663 
       -191.73712797 
       -191.77474041 
   
  
  
      14.10   14.09
      15.34   15.34
   
       -191.79356604 
       -191.73714738 
       -191.77475982 
   
  
  
      12.30   12.30
      13.16   13.16
   
          6.34847707 
       6938.55174349 
      -9905.92320138 
        275.53420507 
       7314.09669555 
      -7293.92778539 
         -0.05641866 
      -1030.49705242 
       3504.07976474 
       -191.79357193 
       -191.73715327 
       -191.77476571 
   
  
  
   
    
           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 
    
   
   
           0.34231004       0.39882633       0.54786596 
           0.34398431       0.45738654       0.58408428 
           0.38716384       0.39074765       0.51632242 
           0.27775449       0.70775895       0.66079136 
           0.23914390       0.60172500       0.68172980 
           0.32238275       0.62315659       0.71981067 
           0.34641067       0.81714459       0.39449795 
           0.26927778       0.80888116       0.45430980 
           0.34755661       0.79354299       0.51139185 
           0.11883287       0.42888332       0.56496523 
           0.13666862       0.31320326       0.57534844 
           0.14470621       0.38439980       0.66918031 
           0.32976582       0.22549253       0.55987658 
           0.29145613       0.14732696       0.48447931 
           0.36745373       0.20213599       0.45383201 
           0.17968891       0.69675524       0.52204520 
           0.16726469       0.63226018       0.42428125 
           0.16425556       0.58042359       0.53098752 
           0.16830750       0.45922332       0.39731442 
           0.21665632       0.38525678       0.32904601 
           0.15925560       0.34021255       0.40838901 
           0.28318826       0.50084196       0.35433287 
           0.35983271       0.50058839       0.41543405 
           0.30520430       0.50525963       0.42109602 
           0.28670568       0.63522307       0.66520058 
           0.32040644       0.78127616       0.44835055 
           0.15231494       0.38010271       0.59669111 
           0.31919814       0.21104262       0.48915291 
           0.18996378       0.63156535       0.49109213 
           0.19447594       0.39509201       0.39528304 
           0.26517840       0.38319094       0.48528741 
           0.28182333       0.60806485       0.48290771 
           0.31477880       0.60033474       0.58503295 
           0.31959992       0.68882826       0.42640516 
           0.22031071       0.39671322       0.57876629 
           0.28021806       0.27912308       0.44825854 
   
  
  
         -0.12800945       0.22934543       0.12630654 
         -0.02113707      -0.22057098      -0.08529452 
         -0.00156333      -0.07536962      -0.06530143 
          0.00698251      -0.02889963      -0.01198402 
          0.02833999       0.01606339      -0.00162115 
         -0.02388772      -0.00139520      -0.04854177 
         -0.02360341      -0.02722616       0.02897957 
          0.05751097      -0.02836393      -0.00035674 
         -0.03259904      -0.02592261      -0.04417057 
         -0.06443276       0.13298713      -0.12372604 
         -0.01916161      -0.16575806      -0.08559188 
          0.01324244       0.01646942       0.07124108 
          0.01072601      -0.01760880      -0.01229366 
          0.05749935       0.14683815       0.03098570 
         -0.11838586       0.07410840       0.05148165 
          0.03062284      -0.02087820      -0.00738379 
         -0.00800943       0.00265056      -0.00359575 
          0.00462519       0.00438030      -0.00377007 
         -0.01058641       0.07001778       0.04502897 
         -0.01811032      -0.01370650       0.02173450 
         -0.02538015       0.02654664       0.00862785 
         -0.01952066       0.00906561      -0.02990676 
         -0.02492077       0.02929658      -0.02171111 
          0.06270939      -0.06067395       0.02940321 
         -0.00159170      -0.01136330       0.01100934 
         -0.02689893      -0.01618299       0.02593085 
         -0.07002495      -0.01371365       0.03605227 
          0.02666187      -0.03597036      -0.02586611 
         -0.00917101      -0.01502052       0.00358323 
          0.02607704      -0.06370588       0.05103280 
          0.04552695      -0.07420034      -0.18060030 
         -0.01573535       0.10668775       0.08211452 
         -0.00241949      -0.04455207      -0.00917878 
          0.00315026       0.05015818      -0.01330786 
          0.17801100       0.06399862       0.09828953 
          0.11346358      -0.01753117       0.05240068 
  
  
         -1.95412799      -0.08233408      -0.04454842 
         -0.08233408      -2.16953995      -0.08654680 
         -0.04454842      -0.08654681      -1.99833239