[QE-users] Some simple questions on calculating DOS

Zhao Yuan Leong z.leong at sheffield.ac.uk
Mon Dec 17 14:03:23 CET 2018

Thanks Nicola. Both comments have been quite useful to start out with!

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.

On Thu, 13 Dec 2018 at 13:51, Nicola Marzari <nicola.marzari at epfl.ch> wrote:

> Dear Zhao Yuan,
> On 13/12/2018 14:42, Zhao Yuan Leong wrote:
> > 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?
> A safe starting point is to have for each crstallographic directions
> a density corresponding to 0.15 1/Å, using 0.02 Ry of cold smearing.
> You might need a higher density/more k-points, in rare cases, and often
> less - you should test carefully if mission critical - see here for an
> overview: http://theossrv1.epfl.ch/Main/ElectronicTemperature
> > 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?
> Thanks to Giovanni Pizzi and co., this problem is fully solved. Just
> use this: https://www.materialscloud.org/work/tools/seekpath
>                         nicola
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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