[QE-users] Some simple questions on calculating DOS

[Nicola Marzari]

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

-- 
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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