Dear QE users,
I am working on metal doped graphene and I would like to know the correct
way of setting up the K-point grid for scf and nscf calculation.
For scf, I have used:
K_POINTS {automatic}
6 6 1 0 0 0
But for nscf, I am not sure, will shifting x y directions gives better
result?
K_POINTS {automatic}
6 6 1 1 1 0
I have read P. E. Bloechl et al, PRB49, 16223 (1994) but I cannot get a
clear picture.
Thanks,
Rolly Ng
PhD, Research Fellow,
Department of Physics and Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax:+852 3442 0538
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