vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 05 11 
  21:51:01 
 
 
  Ti_(CH3)3_DMA away from H2N-TiN surface
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     200
       2
      -1
        0.00000001
       -0.02000000
       0
       2
       1
      400.00000000
    2412
        1.45000000      0.75000000      0.32000000      0.77000000
  Auto
       1
        0.20000000
       1
   T  
   T  
       1
 
 
  
   
    
            8.96913000       0.00000000       0.00000000 
            0.00000000       8.96913000       0.00000000 
            0.00000000       0.00000000      21.45618000 
    
       1726.04868584 
    
            0.11149353       0.00000000       0.00000000 
            0.00000000       0.11149353       0.00000000 
            0.00000000       0.00000000       0.04660662 
    
   
   
           0.08219704       0.30348718       0.31301211 
           0.24886370       0.47015385       0.41154059 
           0.08219704       0.30348718       0.51006908 
           0.24886370       0.47015385       0.21448362 
           0.08219704       0.63682052       0.31301211 
           0.24886370       0.80348718       0.41154059 
           0.08219704       0.63682052       0.51006908 
           0.24886370       0.80348718       0.21448362 
           0.08219704       0.97015385       0.31301211 
           0.24886370       0.13682052       0.41154059 
           0.08219704       0.97015385       0.51006908 
           0.24886370       0.13682052       0.21448362 
           0.41553037       0.30348718       0.31301211 
           0.58219704       0.47015385       0.41154059 
           0.41553037       0.30348718       0.51006908 
           0.58219704       0.47015385       0.21448362 
           0.41553037       0.63682052       0.31301211 
           0.58219704       0.80348718       0.41154059 
           0.41553037       0.63682052       0.51006908 
           0.58219704       0.80348718       0.21448362 
           0.41553037       0.97015385       0.31301211 
           0.58219704       0.13682052       0.41154059 
           0.41553037       0.97015385       0.51006908 
           0.58219704       0.13682052       0.21448362 
           0.74886370       0.30348718       0.31301211 
           0.91553037       0.47015385       0.41154059 
           0.74886370       0.30348718       0.51006908 
           0.91553037       0.47015385       0.21448362 
           0.74886370       0.63682052       0.31301211 
           0.91553037       0.80348718       0.41154059 
           0.74886370       0.63682052       0.51006908 
           0.91553037       0.80348718       0.21448362 
           0.74886370       0.97015385       0.31301211 
           0.91553037       0.13682052       0.41154059 
           0.74886370       0.97015385       0.51006908 
           0.91553037       0.13682052       0.21448362 
           0.52016156       0.48697021       0.86778073 
           0.08219704       0.30348718       0.21448362 
           0.24886370       0.47015385       0.51006908 
           0.08219704       0.30348718       0.41154059 
           0.24886370       0.47015385       0.31301211 
           0.08219704       0.63682052       0.21448362 
           0.24886370       0.80348718       0.51006908 
           0.08219704       0.63682052       0.41154059 
           0.24886370       0.80348718       0.31301211 
           0.08219704       0.97015385       0.21448362 
           0.24886370       0.13682052       0.51006908 
           0.08219704       0.97015385       0.41154059 
           0.24886370       0.13682052       0.31301211 
           0.41553037       0.30348718       0.21448362 
           0.58219704       0.47015385       0.51006908 
           0.41553037       0.30348718       0.41154059 
           0.58219704       0.47015385       0.31301211 
           0.41553037       0.63682052       0.21448362 
           0.58219704       0.80348718       0.51006908 
           0.41553037       0.63682052       0.41154059 
           0.58219704       0.80348718       0.31301211 
           0.41553037       0.97015385       0.21448362 
           0.58219704       0.13682052       0.51006908 
           0.41553037       0.97015385       0.41154059 
           0.58219704       0.13682052       0.31301211 
           0.74886370       0.30348718       0.21448362 
           0.91553037       0.47015385       0.51006908 
           0.74886370       0.30348718       0.41154059 
           0.91553037       0.47015385       0.31301211 
           0.74886370       0.63682052       0.21448362 
           0.91553037       0.80348718       0.51006908 
           0.74886370       0.63682052       0.41154059 
           0.91553037       0.80348718       0.31301211 
           0.74886370       0.97015385       0.21448362 
           0.91553037       0.13682052       0.51006908 
           0.74886370       0.97015385       0.41154059 
           0.91553037       0.13682052       0.31301211 
           0.41553037       0.63682052       0.61260364 
           0.29320456       0.48206610       0.82655570 
           0.38533136       0.52411630       0.62984810 
           0.33302520       0.71932576       0.62984811 
           0.28078222       0.24522258       0.84040692 
           0.19550773       0.35282036       0.90029669 
           0.10583708       0.33309733       0.82671630 
           0.09951937       0.62360019       0.82902244 
           0.19051665       0.60180026       0.90221118 
           0.27081991       0.71747134       0.84376301 
           0.61734377       0.65779484       0.96796522 
           0.59561869       0.77630589       0.90202109 
           0.43661249       0.72017912       0.94572956 
           0.76032260       0.39921377       0.79417756 
           0.63249444       0.50059417       0.74692824 
           0.75650989       0.59752905       0.79746790 
           0.45400644       0.24300419       0.94290584 
           0.60992575       0.19750785       0.89527281 
           0.63460221       0.31007481       0.96283996 
           0.21339886       0.34346139       0.85021603 
           0.20756601       0.61583723       0.85226649 
           0.54550984       0.68565451       0.92857892 
           0.68881499       0.49740514       0.79190812 
           0.55950594       0.28340984       0.92436381 
   
  
  
           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 
          44 
          45 
          46 
          47 
          48 
          49 
          50 
          51 
          52 
          53 
          54 
          55 
          56 
          57 
          58 
          59 
          60 
          61 
          62 
          63 
          64 
          65 
          66 
          67 
          68 
          69 
          70 
          71 
          72 
          73 
          74 
          75 
          76 
          77 
          78 
          79 
          80 
          81 
          82 
          83 
          84 
          85 
          86 
          87 
          88 
          89 
          90 
          91 
          92 
          93 
          94 
          95 
          96 
          97 
  
 
 
  
          2        2        1 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       0.50000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.50000000       0.50000000       0.00000000 
  
  
          0.25000000 
          0.25000000 
          0.25000000 
          0.25000000 
  
 
 
  
   Ti_(CH3)3_DMA away from H2N-TiN surface
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00000001
       38
       10
     2412
       -1
       -1
       671.00000000
        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      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      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
           0.00000000
           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
   
  
  
       48
       48
      108
       96
       96
      216
    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
         1.45000000      0.75000000      0.32000000      0.77000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    T  
    F  
    T  
    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  
        47.88000000     14.00100000      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
        10.67658981
         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  
  
 
 
        97 
         4 
  
   ion
   element
   atomtype
   
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    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
    C    4
    C    4
    C    4
    C    4
    C    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      37Ti     47.88000000     12.00000000  PAW_PBE Ti_sv 26Sep2005               
      38N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
      17H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       5C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
   
  
 
 
  
   
           8.96913000       0.00000000       0.00000000 
           0.00000000       8.96913000       0.00000000 
           0.00000000       0.00000000      21.45618000 
   
      1726.04868584 
   
           0.11149353       0.00000000       0.00000000 
           0.00000000       0.11149353       0.00000000 
           0.00000000       0.00000000       0.04660662 
   
  
  
          0.08219704       0.30348718       0.31301211 
          0.24886370       0.47015385       0.41154059 
          0.08219704       0.30348718       0.51006908 
          0.24886370       0.47015385       0.21448362 
          0.08219704       0.63682052       0.31301211 
          0.24886370       0.80348718       0.41154059 
          0.08219704       0.63682052       0.51006908 
          0.24886370       0.80348718       0.21448362 
          0.08219704       0.97015385       0.31301211 
          0.24886370       0.13682052       0.41154059 
          0.08219704       0.97015385       0.51006908 
          0.24886370       0.13682052       0.21448362 
          0.41553037       0.30348718       0.31301211 
          0.58219704       0.47015385       0.41154059 
          0.41553037       0.30348718       0.51006908 
          0.58219704       0.47015385       0.21448362 
          0.41553037       0.63682052       0.31301211 
          0.58219704       0.80348718       0.41154059 
          0.41553037       0.63682052       0.51006908 
          0.58219704       0.80348718       0.21448362 
          0.41553037       0.97015385       0.31301211 
          0.58219704       0.13682052       0.41154059 
          0.41553037       0.97015385       0.51006908 
          0.58219704       0.13682052       0.21448362 
          0.74886370       0.30348718       0.31301211 
          0.91553037       0.47015385       0.41154059 
          0.74886370       0.30348718       0.51006908 
          0.91553037       0.47015385       0.21448362 
          0.74886370       0.63682052       0.31301211 
          0.91553037       0.80348718       0.41154059 
          0.74886370       0.63682052       0.51006908 
          0.91553037       0.80348718       0.21448362 
          0.74886370       0.97015385       0.31301211 
          0.91553037       0.13682052       0.41154059 
          0.74886370       0.97015385       0.51006908 
          0.91553037       0.13682052       0.21448362 
          0.52016156       0.48697021       0.86778073 
          0.08219704       0.30348718       0.21448362 
          0.24886370       0.47015385       0.51006908 
          0.08219704       0.30348718       0.41154059 
          0.24886370       0.47015385       0.31301211 
          0.08219704       0.63682052       0.21448362 
          0.24886370       0.80348718       0.51006908 
          0.08219704       0.63682052       0.41154059 
          0.24886370       0.80348718       0.31301211 
          0.08219704       0.97015385       0.21448362 
          0.24886370       0.13682052       0.51006908 
          0.08219704       0.97015385       0.41154059 
          0.24886370       0.13682052       0.31301211 
          0.41553037       0.30348718       0.21448362 
          0.58219704       0.47015385       0.51006908 
          0.41553037       0.30348718       0.41154059 
          0.58219704       0.47015385       0.31301211 
          0.41553037       0.63682052       0.21448362 
          0.58219704       0.80348718       0.51006908 
          0.41553037       0.63682052       0.41154059 
          0.58219704       0.80348718       0.31301211 
          0.41553037       0.97015385       0.21448362 
          0.58219704       0.13682052       0.51006908 
          0.41553037       0.97015385       0.41154059 
          0.58219704       0.13682052       0.31301211 
          0.74886370       0.30348718       0.21448362 
          0.91553037       0.47015385       0.51006908 
          0.74886370       0.30348718       0.41154059 
          0.91553037       0.47015385       0.31301211 
          0.74886370       0.63682052       0.21448362 
          0.91553037       0.80348718       0.51006908 
          0.74886370       0.63682052       0.41154059 
          0.91553037       0.80348718       0.31301211 
          0.74886370       0.97015385       0.21448362 
          0.91553037       0.13682052       0.51006908 
          0.74886370       0.97015385       0.41154059 
          0.91553037       0.13682052       0.31301211 
          0.41553037       0.63682052       0.61260364 
          0.29320456       0.48206610       0.82655570 
          0.38533136       0.52411630       0.62984810 
          0.33302520       0.71932576       0.62984811 
          0.28078222       0.24522258       0.84040692 
          0.19550773       0.35282036       0.90029669 
          0.10583708       0.33309733       0.82671630 
          0.09951937       0.62360019       0.82902244 
          0.19051665       0.60180026       0.90221118 
          0.27081991       0.71747134       0.84376301 
          0.61734377       0.65779484       0.96796522 
          0.59561869       0.77630589       0.90202109 
          0.43661249       0.72017912       0.94572956 
          0.76032260       0.39921377       0.79417756 
          0.63249444       0.50059417       0.74692824 
          0.75650989       0.59752905       0.79746790 
          0.45400644       0.24300419       0.94290584 
          0.60992575       0.19750785       0.89527281 
          0.63460221       0.31007481       0.96283996 
          0.21339886       0.34346139       0.85021603 
          0.20756601       0.61583723       0.85226649 
          0.54550984       0.68565451       0.92857892 
          0.68881499       0.49740514       0.79190812 
          0.55950594       0.28340984       0.92436381 
  
 
 
  
     131.77  131.78
     132.01  132.02
   
       1566.05615869 
     181906.09604260 
    -244907.25648669 
       3162.68803367 
      55155.24455699 
     -54478.85902908 
         -0.00306338 
      -5127.70077368 
      69756.60955167 
       7032.87499079 
       7032.87805417 
       7032.87601191 
   
  
  
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