[QE-users] Some simple questions on calculating DOS

Zhao Yuan Leong z.leong at sheffield.ac.uk
Thu Dec 13 14:42:34 CET 2018

Dear QE Users,

I've started looking into running some *ab-initio* calculations for a CoFe
system and wanted to start small: with pure Fe, and had a few questions
that I wasn't quite sure of, as I haven't done proper calculations before
(only played around previously), and would like to try and get it right the
first time.

Apologies in advance as they are likely very simple questions.

1. Is it normally better to define k-points manually or to do it
automatically? If its manually, how does one normally determine which
points to take in k-space?
2. Regarding the DOS/band calculations, how does one normally determine the
pathway in reciprocal space for the DOS calculations? I've read that these
are along the high symmetry points - if so, how do I determine them and do
I get them from the literature or some crystallography database. Would on
then write a script to interpolate along these points?

Many thanks,

LEONG Zhaoyuan Ph.D M.Eng AMInstP IoM3
Dept. of Materials Science and Engineering,
University of Sheffield,
Sir Robert Hadfield Building, Mappin St.,
Sheffield, S1 3JD, UK.

Please note that I do not expect replies outside of your office hours.
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