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

[Rolly Ng]

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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