[Pw_forum] nk1,nk2,nk3 selection rule for HCP

Divya Srivastava divyasrivastava at jncasr.ac.in
Thu May 3 13:28:41 CEST 2012

Dear QE Developers/Users

I have used K_POINTS (automatic)  18 18 18 0 0 0 for HCP (hexagonal close packed) lattice  in scf calculation. My lattice parameters are a= 4.0 a. u. and c/a = 1.59. I would like to know  whether I can use  nk1=nk2=nk3 for the HCP lattice or not.  If not what is the criteria for choosing them in case of non cubic (HCP) lattices. 


Dr. Divya Srivastava
Research Associate
Jakkur, Bangalore-64

Tel: +9122082834

More information about the users mailing list