Geometry optimization of BCN-sheets....

[rezorva]

Hi everyone,
I am trying to do a geometry optimization of BCN-sheets (more o less 102 atoms) and then to find the electronic structure. I would like to know how can I do it. Please tell me some recommendations.

My INCAR file:
$SYSTEM = B C H N
NELMIN = 4
EDIFF = 0.1E-06
EDIFFG = -1E-4
PREC = Medium
IBRION = 2
ISIF = 3
NSW = 100
ISMEAR = 0
LCHARG = A

My POSCAR:

B C H N
1.0
+17.4340000153 +0.0000000000 +0.0000000000
+0.0000000000 +18.7870006561 +0.0000000000
+0.0000000000 +0.0000000000 +0.6000000238
8 58 28 8
Selective dynamics
Cartesian


My KPOINTS:
Automatic generation
0
Monkhorst Pack
10 10 10
0 0 0

Thank you in advance...

[Danny]

some remarks:
1) you are not doing a BCN sheet calculation, but rather a bulk system (is that what you want?, if not include vacuum along the z-direction)
2) with three different axis you should use a different k-point set (1x1x10 for example)
3) remove the $ from your INCAR file
4) For gaussian smearing add SIGMA
5) shouldn't your cell be hexagonal?
6) 0.6 angstrom between two sheets might be a bit to small unless the large overlap between periodic copies is no problem for you? (VASP will probably complain)