Electronic Structure and Geometric optimization...

[rezorva]

Hi everyone,

Im trying to do a geometric optimization of BCN-nanosheets to calculate their electronic structure. I would like to known which are the best vasp parameter (INCAR and KPOINTS) for this kind of calculation. I would like to know how to generate the POSCAR file from pdb file, because using the program VESTA I can generate this file, but the system in the POSCAR file isn?t the same.
I need an example of POSCAR file, INCAR file and KPOINTS for this kind of system, because is my first time using vasp. Is it possible to do this kind of calculation? Please help meeeee... My system is (I would like to do the POSCAR file):


REMARK 1 File created by GaussView 5.0.8
ATOM 1 C C A 1 0.000 7.327 0.000 C
ATOM 2 C C A 1 0.705 8.548 0.000 C
ATOM 3 C C A 1 0.000 9.769 0.000 C
ATOM 4 C C A 1 0.000 2.442 0.000 C
ATOM 5 C C A 1 0.705 3.663 0.000 C
ATOM 6 C C A 1 0.000 4.884 0.000 C
ATOM 7 C C A 1 2.115 6.105 0.000 C
ATOM 8 C C A 1 0.705 6.105 0.000 C
ATOM 9 C C A 1 2.820 7.327 0.000 C
ATOM 10 C C A 1 2.115 8.548 0.000 C
ATOM 11 C C A 1 4.230 9.769 0.000 C
ATOM 12 C C A 1 2.820 9.769 0.000 C
ATOM 13 C C A 1 0.000 0.000 0.000 C
ATOM 14 C C A 1 2.115 1.221 0.000 C
ATOM 15 C C A 1 0.705 1.221 0.000 C
ATOM 16 C C A 1 2.820 2.442 0.000 C
ATOM 17 C C A 1 2.115 3.663 0.000 C
ATOM 18 C C A 1 2.820 4.884 0.000 C
ATOM 19 C C A 1 4.230 7.327 0.000 C
ATOM 20 C C A 1 6.345 8.548 0.000 C
ATOM 21 C C A 1 4.935 8.548 0.000 C
ATOM 22 C C A 1 7.050 9.769 0.000 C
ATOM 23 C C A 1 4.230 0.000 0.000 C
ATOM 24 C C A 1 2.820 0.000 0.000 C
ATOM 25 C C A 1 4.935 1.221 0.000 C
ATOM 26 C C A 1 4.230 2.442 0.000 C
ATOM 27 C C A 1 9.165 8.548 0.000 C
ATOM 28 C C A 1 8.460 9.769 0.000 C
ATOM 29 C C A 1 7.050 0.000 0.000 C
ATOM 30 C C A 1 6.345 1.221 0.000 C
ATOM 31 C C A 1 10.575 6.105 0.000 C
ATOM 32 C C A 1 11.280 7.327 0.000 C
ATOM 33 C C A 1 10.575 8.548 0.000 C
ATOM 34 C C A 1 12.690 9.769 0.000 C
ATOM 35 C C A 1 11.280 9.769 0.000 C
ATOM 36 C C A 1 8.460 0.000 0.000 C
ATOM 37 C C A 1 10.575 1.221 0.000 C
ATOM 38 C C A 1 9.165 1.221 0.000 C
ATOM 39 C C A 1 11.280 2.442 0.000 C
ATOM 40 C C A 1 12.690 4.884 0.000 C
ATOM 41 C C A 1 11.280 4.884 0.000 C
ATOM 42 C C A 1 13.395 6.105 0.000 C
ATOM 43 C C A 1 12.690 7.327 0.000 C
ATOM 44 C C A 1 14.805 8.548 0.000 C
ATOM 45 C C A 1 13.395 8.548 0.000 C
ATOM 46 C C A 1 15.510 9.769 0.000 C
ATOM 47 C C A 1 12.690 0.000 0.000 C
ATOM 48 C C A 1 11.280 0.000 0.000 C
ATOM 49 C C A 1 13.395 1.221 0.000 C
ATOM 50 C C A 1 12.690 2.442 0.000 C
ATOM 51 C C A 1 14.805 3.663 0.000 C
ATOM 52 C C A 1 13.395 3.663 0.000 C
ATOM 53 C C A 1 15.510 4.884 0.000 C
ATOM 54 C C A 1 14.805 6.105 0.000 C
ATOM 55 C C A 1 15.510 7.327 0.000 C
ATOM 56 C C A 1 15.510 0.000 0.000 C
ATOM 57 C C A 1 14.805 1.221 0.000 C
ATOM 58 C C A 1 15.510 2.442 0.000 C
ATOM 59 C C A 1 16.920 4.884 0.000 C
ATOM 60 C C A 1 16.920 0.000 0.000 C
ATOM 61 H C A 1 -1.070 7.327 0.000 H
ATOM 62 1H C A 1 0.535 10.696 0.000 H
ATOM 63 2H C A 1 -1.070 9.769 0.000 H
ATOM 64 H C A 1 -1.070 2.442 0.000 H
ATOM 65 H C A 1 -1.070 4.884 0.000 H
ATOM 66 H C A 1 4.765 10.696 0.000 H
ATOM 67 H C A 1 2.285 10.696 0.000 H
ATOM 68 1H C A 1 -1.070 0.000 0.000 H
ATOM 69 2H C A 1 0.535 -0.927 0.000 H
ATOM 70 H C A 1 6.515 10.696 0.000 H
ATOM 71 H C A 1 4.765 -0.927 0.000 H
ATOM 72 H C A 1 2.285 -0.927 0.000 H
ATOM 73 H C A 1 8.995 10.696 0.000 H
ATOM 74 H C A 1 6.515 -0.927 0.000 H
ATOM 75 H C A 1 13.225 10.696 0.000 H
ATOM 76 H C A 1 10.745 10.696 0.000 H
ATOM 77 H C A 1 8.995 -0.927 0.000 H
ATOM 78 1H C A 1 14.975 10.696 0.000 H
ATOM 79 2H C A 1 16.580 9.769 0.000 H
ATOM 80 H C A 1 13.225 -0.927 0.000 H
ATOM 81 H C A 1 10.745 -0.927 0.000 H
ATOM 82 H C A 1 16.580 7.327 0.000 H
ATOM 83 H C A 1 14.975 -0.927 0.000 H
ATOM 84 H C A 1 16.580 2.442 0.000 H
ATOM 85 1H C A 1 17.455 5.811 0.000 H
ATOM 86 2H C A 1 17.455 3.957 0.000 H
ATOM 87 1H C A 1 17.455 0.927 0.000 H
ATOM 88 2H C A 1 17.455 -0.927 0.000 H
TER 89 C A 1
HETATM 90 N 0 8.460 7.327 0.000 N
HETATM 91 N 0 8.460 4.884 0.000 N
HETATM 92 N 0 6.345 6.105 0.000 N
HETATM 93 N 0 6.345 3.663 0.000 N
HETATM 94 N 0 4.230 4.884 0.000 N
HETATM 95 N 0 8.460 2.442 0.000 N
HETATM 96 N 0 10.575 3.663 0.000 N
HETATM 97 B 0 7.050 7.327 0.000 B
HETATM 98 B 0 7.050 4.884 0.000 B
HETATM 99 B 0 9.165 6.105 0.000 B
HETATM 100 B 0 9.165 3.663 0.000 B
HETATM 101 B 0 7.050 2.442 0.000 B
HETATM 102 B 0 4.935 3.663 0.000 B
HETATM 103 B 0 4.935 6.105 0.000 B
END
CONECT 18 94
CONECT 19 103
CONECT 20 97
CONECT 26 102
CONECT 27 90
CONECT 30 101
CONECT 31 99
CONECT 38 95
CONECT 39 96
CONECT 41 96
CONECT 90 27 97 99
CONECT 91 98 99 100
CONECT 92 97 98 103
CONECT 93 98 101 102
CONECT 94 18 102 103
CONECT 95 38 100 101
CONECT 96 39 41 100
CONECT 97 20 90 92
CONECT 98 91 92 93
CONECT 99 31 90 91
CONECT 100 91 95 96
CONECT 101 30 93 95
CONECT 102 26 93 94
CONECT 103 19 92 94


Please help meeeeee...

Thank you so much in advance...

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