[Pw_forum] Graphene kpoint shift for scf and nscf calculation?

Rolly Ng rollyng at gmail.com
Sat Jul 23 18:38:08 CEST 2016

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

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.



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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