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, Zha 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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