vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 17 
  13:33:52 
 
 
  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 
    
   
   
           0.76609295       0.41517262       0.59098752 
           0.78568802       0.43667762       0.65098264 
           0.80631609       0.42180014       0.54768747 
           0.14599620       0.51889425       0.36513956 
           0.19978138       0.61427750       0.37061211 
           0.21684852       0.52703950       0.29314149 
           0.10498454       0.55329700       0.65707172 
           0.14590990       0.64174525       0.59915318 
           0.10117989       0.55796665       0.53825568 
           0.41518843       0.43516183       0.29426683 
           0.41315311       0.34459592       0.37181008 
           0.34070042       0.41374317       0.35712937 
           0.52352667       0.27472513       0.57314615 
           0.52764130       0.34939473       0.48110206 
           0.54910826       0.38855374       0.59007226 
           0.24233730       0.69326281       0.50480318 
           0.29890727       0.66931667       0.59251801 
           0.32502707       0.65851802       0.47957193 
           0.43636756       0.62080268       0.55901610 
           0.44505660       0.55788357       0.65896389 
           0.50794102       0.55298684       0.57542822 
           0.31899630       0.44864646       0.64148208 
           0.30374772       0.38046795       0.54799452 
           0.32074168       0.44771452       0.56790032 
           0.19834773       0.54140218       0.36068165 
           0.13345139       0.57009273       0.59665357 
           0.39583161       0.41340234       0.35939679 
           0.51475991       0.34377328       0.55158410 
           0.28290698       0.64822240       0.52557335 
           0.45360801       0.55687949       0.58647673 
           0.41053108       0.45956704       0.53452719 
           0.25683639       0.52791649       0.52648472 
           0.23899916       0.49492282       0.42313330 
           0.19165827       0.51558019       0.59457003 
           0.41995212       0.47374970       0.42544249 
           0.44613515       0.36417368       0.56714934 
   
  
  
           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 
   
  
  
          0.76609295       0.41517262       0.59098752 
          0.78568802       0.43667762       0.65098264 
          0.80631609       0.42180014       0.54768747 
          0.14599620       0.51889425       0.36513956 
          0.19978138       0.61427750       0.37061211 
          0.21684852       0.52703950       0.29314149 
          0.10498454       0.55329700       0.65707172 
          0.14590990       0.64174525       0.59915318 
          0.10117989       0.55796665       0.53825568 
          0.41518843       0.43516183       0.29426683 
          0.41315311       0.34459592       0.37181008 
          0.34070042       0.41374317       0.35712937 
          0.52352667       0.27472513       0.57314615 
          0.52764130       0.34939473       0.48110206 
          0.54910826       0.38855374       0.59007226 
          0.24233730       0.69326281       0.50480318 
          0.29890727       0.66931667       0.59251801 
          0.32502707       0.65851802       0.47957193 
          0.43636756       0.62080268       0.55901610 
          0.44505660       0.55788357       0.65896389 
          0.50794102       0.55298684       0.57542822 
          0.31899630       0.44864646       0.64148208 
          0.30374772       0.38046795       0.54799452 
          0.32074168       0.44771452       0.56790032 
          0.19834773       0.54140218       0.36068165 
          0.13345139       0.57009273       0.59665357 
          0.39583161       0.41340234       0.35939679 
          0.51475991       0.34377328       0.55158410 
          0.28290698       0.64822240       0.52557335 
          0.45360801       0.55687949       0.58647673 
          0.41053108       0.45956704       0.53452719 
          0.25683639       0.52791649       0.52648472 
          0.23899916       0.49492282       0.42313330 
          0.19165827       0.51558019       0.59457003 
          0.41995212       0.47374970       0.42544249 
          0.44613515       0.36417368       0.56714934 
  
 
 
  
       3.73    3.94
       6.87    7.08
   
          6.34847707 
       5590.28834377 
      -8155.30681343 
        264.04680600 
       2564.72054280 
      -2541.99018201 
         -0.01937697 
       -609.03714540 
       3504.07976474 
        623.13041657 
        623.14979353 
        623.13687556 
   
  
  
       5.83    5.83
       5.83    5.83
   
         77.09202826 
         77.06474070 
         77.08293241 
   
  
  
       4.83    4.84
       4.83    4.84
   
       -148.29064682 
       -148.31753834 
       -148.29961066 
   
  
  
       4.97    4.97
       4.97    4.97
   
       -169.28868176 
       -169.30544156 
       -169.29426836 
   
  
  
       4.87    4.88
       5.24    5.25
   
       -169.73750683 
       -169.75450475 
       -169.74317281 
   
  
  
       2.76    2.84
       5.05    5.14
   
        -70.94978595 
        -70.96698848 
        -70.95552013 
   
  
  
       3.52    3.54
       7.37    7.40
   
       -121.16638083 
       -121.18338282 
       -121.17204816 
   
  
  
       3.36    3.42
       7.48    7.55
   
       -136.18182285 
       -136.20110944 
       -136.18825171 
   
  
  
       2.82    2.90
       6.74    6.82
   
       -165.13987806 
       -165.16766881 
       -165.14914165 
   
  
  
       3.19    3.31
       6.71    6.84
   
       -176.69586220 
       -176.72950312 
       -176.70707584 
   
  
  
       2.98    3.05
       6.96    7.04
   
       -183.63579365 
       -183.66643628 
       -183.64600786 
   
  
  
       3.17    3.27
       7.26    7.37
   
       -188.23642620 
       -188.26313514 
       -188.24532918 
   
  
  
       3.99    4.10
       8.29    8.40
   
       -189.31380762 
       -189.34876931 
       -189.32546152 
   
  
  
       3.73    3.80
       8.39    8.48
   
       -190.33372510 
       -190.36668141 
       -190.34471054 
   
  
  
       4.03    4.15
       8.75    8.89
   
       -190.70359198 
       -190.73929089 
       -190.71549162 
   
  
  
       3.24    3.30
       7.89    7.96
   
       -191.26202499 
       -191.29764442 
       -191.27389814 
   
  
  
       2.95    3.04
       7.26    7.37
   
       -191.66193474 
       -191.69747509 
       -191.67378152 
   
  
  
       2.65    2.72
       6.81    6.90
   
       -191.89918492 
       -191.93491848 
       -191.91109611 
   
  
  
       3.42    3.51
       7.23    7.33
   
       -192.04565452 
       -192.08141611 
       -192.05757505 
   
  
  
       2.88    2.97
       6.98    7.09
   
       -192.13354712 
       -192.16927783 
       -192.14545736 
   
  
  
       3.35    3.43
       7.40    7.49
   
       -221.25760861 
       -221.20024506 
       -221.23848742 
   
  
  
       3.19    3.26
       7.12    7.19
   
     -68624.86766101 
     -68624.85458740 
     -68624.86330314 
   
  
  
       2.74    2.83
       6.62    6.72
   
     -28523.47567149 
     -28523.48208460 
     -28523.47780919 
   
  
  
       2.93    2.99
       7.12    7.21
   
       -190.91550225 
       -190.94305976 
       -190.92468809 
   
  
  
       3.71    3.81
       8.70    8.83
   
     -24359.52471146 
     -24359.48376986 
     -24359.51106426 
   
  
  
       3.25    3.32
       7.73    7.81
   
    -169031.74323714 
    -169031.65216637 
    -169031.71288022 
   
  
  
       3.75    3.82
       8.40    8.51
   
      -3754.53191605 
      -3754.52431379 
      -3754.52938196 
   
  
  
       3.74    3.81
       7.66    7.74
   
      -1514.68154036 
      -1514.65598066 
      -1514.67302046 
   
  
  
       2.92    3.01
       7.00    7.11
   
      -2346.63089867 
      -2346.65259369 
      -2346.63813034 
   
  
  
       3.00    3.05
       6.96    7.02
   
     -11582.26447176 
     -11582.28256525 
     -11582.27050292 
   
  
  
       3.11    3.19
       6.96    7.05
   
    -384284.61840425 
    -384284.64658216 
    -384284.62779688 
   
  
  
       2.21    2.27
       6.17    6.23
   
    **************** 
    **************** 
    **************** 
   
  
  
       1.82    1.84
       5.67    5.69
   
    **************** 
    **************** 
    **************** 
   
  
  
       1.49    1.51
       4.90    4.91
   
    **************** 
    **************** 
    **************** 
   
  
  
       1.25    1.26
       4.09    4.10
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.74    0.75
       2.33    2.34
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.71    0.72
       2.05    2.06
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.70    0.71
       2.05    2.06
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.73    0.73
       2.07    2.07
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.72    0.72
       2.08    2.09
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.64    0.64
       2.00    2.00
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.72    0.72
       2.10    2.10
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.70    0.70
       2.08    2.09
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.72    0.72
       2.17    2.17
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.64    0.64
       2.10    2.10
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.71    0.71
       2.13    2.14
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.71    0.71
       2.14    2.15
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.71    0.71
       2.11    2.11
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.70    0.70
       2.09    2.09
   
    -967197.53994571 
    -967197.50668184 
    -967197.52885775 
   
  
  
       0.71    0.71
       2.11    2.11
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.64    0.64
       2.04    2.04
   
    -201599.72661684 
    -201599.69667686 
    -201599.71663685 
   
  
  
       0.69    0.69
       2.13    2.13
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.73    0.73
       2.22    2.23
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.73    0.73
       2.21    2.22
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.76    0.77
       2.17    2.17
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.80    0.80
       2.17    2.18
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.76    0.76
       2.16    2.17
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.72    0.72
       2.18    2.18
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.71    0.72
       2.20    2.20
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.70    0.70
       2.15    2.15
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.69    0.69
       2.09    2.09
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.78    0.78
       2.17    2.18
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.75    0.75
       2.18    2.19
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.68    0.68
       2.15    2.15
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.68    0.69
       2.13    2.13
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.84    0.85
       2.28    2.28
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.70    0.70
       2.09    2.09
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.66    0.67
       2.05    2.06
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.83    0.83
       2.24    2.24
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.74    0.75
       2.18    2.18
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.82    0.82
       2.25    2.25
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.73    0.73
       2.18    2.18
   
    **************** 
    **************** 
    **************** 
   
  
  
       0.78    0.78
       2.17    2.18
   
    -914663.48472349 
    -914663.50614275 
    -914663.49186324 
   
  
  
       0.88    0.88
       2.31    2.31
   
     -47824.87289539 
     -47824.89103065 
     -47824.87894048 
   
  
  
       0.73    0.73
       2.19    2.19
   
    **************** 
    **************** 
    ****************