vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 17 
  13:39:34 
 
 
  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 
    
   
   
           0.71788796       0.44140704       0.59266587 
           0.74001903       0.45267144       0.65395174 
           0.75846452       0.44223140       0.54920505 
           0.14967021       0.51757769       0.36669450 
           0.20511285       0.61133965       0.36881475 
           0.21975222       0.52184980       0.29306009 
           0.10909363       0.55003083       0.65732675 
           0.14901022       0.63865005       0.59846607 
           0.10509969       0.55340257       0.53845968 
           0.41847071       0.43173523       0.29453085 
           0.41731057       0.34151158       0.37258426 
           0.34446250       0.41044659       0.35866505 
           0.53065791       0.27636534       0.57278120 
           0.53155845       0.34895635       0.47941682 
           0.55611899       0.39069017       0.58558014 
           0.24585702       0.69054684       0.50463034 
           0.30314911       0.66729955       0.59158297 
           0.32845557       0.65646930       0.47828236 
           0.43978135       0.62091347       0.55891825 
           0.44883880       0.55728478       0.65870557 
           0.51164228       0.55290562       0.57493957 
           0.32322304       0.44613683       0.64158639 
           0.30839028       0.37827395       0.54759571 
           0.32539347       0.44548981       0.56780209 
           0.20239242       0.53831170       0.36065221 
           0.13736808       0.56671443       0.59672492 
           0.39980804       0.41037711       0.36024871 
           0.52178403       0.34544467       0.55181207 
           0.28671570       0.64589321       0.52489519 
           0.45722533       0.55664515       0.58597212 
           0.41550847       0.45747656       0.53488609 
           0.26078881       0.52577506       0.52636383 
           0.24307167       0.49215809       0.42308942 
           0.19599755       0.51329991       0.59511217 
           0.42438921       0.47106990       0.42559740 
           0.45178632       0.36497526       0.56830938 
   
  
  
           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 
   
  
  
          0.71788796       0.44140704       0.59266587 
          0.74001903       0.45267144       0.65395174 
          0.75846452       0.44223140       0.54920505 
          0.14967021       0.51757769       0.36669450 
          0.20511285       0.61133965       0.36881475 
          0.21975222       0.52184980       0.29306009 
          0.10909363       0.55003083       0.65732675 
          0.14901022       0.63865005       0.59846607 
          0.10509969       0.55340257       0.53845968 
          0.41847071       0.43173523       0.29453085 
          0.41731057       0.34151158       0.37258426 
          0.34446250       0.41044659       0.35866505 
          0.53065791       0.27636534       0.57278120 
          0.53155845       0.34895635       0.47941682 
          0.55611899       0.39069017       0.58558014 
          0.24585702       0.69054684       0.50463034 
          0.30314911       0.66729955       0.59158297 
          0.32845557       0.65646930       0.47828236 
          0.43978135       0.62091347       0.55891825 
          0.44883880       0.55728478       0.65870557 
          0.51164228       0.55290562       0.57493957 
          0.32322304       0.44613683       0.64158639 
          0.30839028       0.37827395       0.54759571 
          0.32539347       0.44548981       0.56780209 
          0.20239242       0.53831170       0.36065221 
          0.13736808       0.56671443       0.59672492 
          0.39980804       0.41037711       0.36024871 
          0.52178403       0.34544467       0.55181207 
          0.28671570       0.64589321       0.52489519 
          0.45722533       0.55664515       0.58597212 
          0.41550847       0.45747656       0.53488609 
          0.26078881       0.52577506       0.52636383 
          0.24307167       0.49215809       0.42308942 
          0.19599755       0.51329991       0.59511217 
          0.42438921       0.47106990       0.42559740 
          0.45178632       0.36497526       0.56830938 
  
 
 
  
       4.56    4.69
       7.55    7.68
   
          6.34847707 
       5666.47521395 
      -8231.80713531 
        264.01514487 
       2564.72054280 
      -2541.99018201 
         -0.01839153 
       -542.70502191 
       3504.07976474 
        689.11841267 
        689.13680420 
        689.12454318 
   
  
  
       5.90    5.91
       5.90    5.91
   
        104.54786901 
        104.53041986 
        104.54205262 
   
  
  
       5.02    5.02
       5.02    5.02
   
       -146.34265115 
       -146.36122870 
       -146.34884367 
   
  
  
       4.92    4.94
       4.92    4.94
   
       -169.17991122 
       -169.19109367 
       -169.18363871 
   
  
  
       4.65    4.66
       5.22    5.24
   
       -169.67424425 
       -169.68555743 
       -169.67801531 
   
  
  
       3.35    3.40
       7.42    7.49
   
        -70.52295888 
        -70.53869621 
        -70.52820466 
   
  
  
       2.72    2.88
       6.18    6.35
   
       -120.49344907 
       -120.50922776 
       -120.49870864 
   
  
  
       3.06    3.10
       6.20    6.26
   
       -135.64566306 
       -135.66467914 
       -135.65200175 
   
  
  
       3.04    3.11
       7.10    7.17
   
       -164.75403278 
       -164.78059603 
       -164.76288720 
   
  
  
       3.07    3.13
       7.18    7.26
   
       -176.63397330 
       -176.66564716 
       -176.64453126 
   
  
  
       2.94    3.00
       6.91    6.99
   
       -184.19410719 
       -184.22439569 
       -184.20420336 
   
  
  
       2.79    2.85
       6.51    6.57
   
       -188.41398444 
       -188.44498990 
       -188.42431959 
   
  
  
       2.72    2.78
       6.40    6.47
   
       -189.50275324 
       -189.53593062 
       -189.51381237 
   
  
  
       2.72    2.78
       6.50    6.56
   
       -190.53328926 
       -190.56713419 
       -190.54457090 
   
  
  
       3.38    3.43
       7.51    7.57
   
       -190.89531884 
       -190.92870165 
       -190.90644644 
   
  
  
       3.24    3.26
       7.51    7.54
   
       -191.44324249 
       -191.47734558 
       -191.45461019 
   
  
  
       2.86    2.93
       6.89    6.98
   
       -191.81983497 
       -191.85423882 
       -191.83130292 
   
  
  
       2.88    2.94
       7.07    7.14
   
       -191.94833717 
       -191.98268295 
       -191.95978576 
   
  
  
       2.80    2.88
       6.78    6.88
   
       -192.07242225 
       -192.10677801 
       -192.08387417 
   
  
  
       2.95    3.02
       6.89    6.97
   
       -192.11740024 
       -192.15179673 
       -192.12886574 
   
  
  
       2.91    3.01
       7.33    7.45
   
       -192.12442164 
       -192.15883815 
       -192.13589381 
   
  
  
       2.79    2.90
       6.86    6.98
   
       -192.12594498 
       -192.16036068 
       -192.13741688 
   
  
  
       3.41    3.47
       7.81    7.88
   
       -192.12643591 
       -192.16086039 
       -192.13791074 
   
  
  
       2.88    2.97
       7.21    7.31
   
       -192.12666597 
       -192.16109823 
       -192.13814339 
   
  
  
       2.31    2.40
       6.46    6.58
   
       -192.12719312 
       -192.16163183 
       -192.13867269 
   
  
  
       2.31    2.47
       6.24    6.41
   
       -192.12746198 
       -192.16189681 
       -192.13894026 
   
  
  
       2.48    2.57
       7.01    7.12
   
       -192.12765229 
       -192.16208270 
       -192.13912909 
   
  
  
       2.50    2.54
       6.94    7.00
   
       -192.12768148 
       -192.16211383 
       -192.13915893 
   
  
  
       2.72    2.76
       7.34    7.40
   
       -192.12768938 
       -192.16212531 
       -192.13916802 
   
  
  
       2.38    2.46
       6.86    6.95
   
       -192.12769779 
       -192.16213507 
       -192.13917688 
   
  
  
       2.74    2.75
       6.76    6.79
   
       -192.12770444 
       -192.16214036 
       -192.13918308 
   
  
  
       2.15    2.20
       5.42    5.48
   
       -192.12771482 
       -192.16214891 
       -192.13919285 
   
  
  
       1.64    1.79
       5.28    5.44
   
       -192.12771797 
       -192.16215218 
       -192.13919604 
   
  
  
       1.71    1.74
       5.97    6.01
   
       -192.12782358 
       -192.16225841 
       -192.13930186 
   
  
  
       1.72    1.75
       5.91    5.95
   
       -192.12787781 
       -192.16231264 
       -192.13935608 
   
  
  
       1.97    2.00
       6.09    6.13
   
     -24532.47456840 
     -24532.43348224 
     -24532.46087302 
   
  
  
       0.63    0.63
       2.34    2.34
   
       -189.04818911 
       -189.05406662 
       -189.05014828 
   
  
  
       0.63    0.63
       2.03    2.03
   
       -191.90290249 
       -191.93731141 
       -191.91437213 
   
  
  
       0.62    0.62
       2.00    2.00
   
       -192.13541367 
       -192.16904532 
       -192.14662422 
   
  
  
       0.74    0.75
       2.13    2.14
   
      -1816.12836307 
      -1816.07826190 
      -1816.11166268 
   
  
  
       0.74    0.75
       2.11    2.11
   
      -8651.57841742 
      -8651.55909592 
      -8651.57197692 
   
  
  
       0.76    0.76
       2.12    2.12
   
    -163288.74835770 
    -163288.82185357 
    -163288.77285633 
   
  
  
       0.77    0.77
       2.20    2.20
   
    -431306.95135362 
    -431306.90838883 
    -431306.93703203 
   
  
  
       0.69    0.70
       2.13    2.14
   
    -512770.17236047 
    -512770.16734212 
    -512770.17068768 
   
  
  
       0.74    0.74
       2.17    2.18
   
    -129603.20340635 
    -129603.21723771 
    -129603.20801680 
   
  
  
       0.77    0.77
       2.19    2.20
   
    -287960.53123814 
    -287960.53796265 
    -287960.53347965 
   
  
  
       0.76    0.76
       2.14    2.14
   
     -85116.79856017 
     -85116.77398770 
     -85116.79036935 
   
  
  
       0.74    0.74
       2.12    2.12
   
     -46946.68572868 
     -46946.65154260 
     -46946.67433332 
   
  
  
       0.70    0.71
       2.10    2.10
   
     -92609.81434452 
     -92609.81464741 
     -92609.81444548 
   
  
  
       0.69    0.70
       2.10    2.10
   
      -3992.34421899 
      -3992.35902217 
      -3992.34915338 
   
  
  
       0.66    0.66
       2.09    2.10
   
       -942.91562345 
       -942.85854798 
       -942.89659829 
   
  
  
       0.68    0.68
       2.12    2.12
   
      -1959.01263897 
      -1958.96826922 
      -1958.99784905 
   
  
  
       0.70    0.70
       2.13    2.14
   
      -6049.96770770 
      -6049.96190002 
      -6049.96577181 
   
  
  
       0.74    0.74
       2.19    2.20
   
     -18909.31357647 
     -18909.33443311 
     -18909.32052869 
   
  
  
       0.74    0.74
       2.14    2.14
   
     -65672.04624342 
     -65672.04259297 
     -65672.04502661 
   
  
  
       0.75    0.75
       2.14    2.14
   
    -237682.76622055 
    -237682.71272389 
    -237682.74838833 
   
  
  
       0.78    0.78
       2.21    2.22
   
    -197448.16293158 
    -197448.16295350 
    -197448.16293889 
   
  
  
       0.76    0.77
       2.23    2.23
   
    -634582.45432283 
    -634582.47490869 
    -634582.46118478