[QE-users] About the k-points weights used for nscf calculation of pwscf.

[Nicola Marzari]

On 30/06/2020 13:07, Hongyi Zhao wrote:
> As you can see, it uses 0.0156250 as the weight of all k-points. I
> can't figure out how to obtain this value.

How much did you try? You have 64 k-points, the weights are all equal, 
what could possibly be this value? Anyhow, here is the magic:

1/64=0.015625

> It said that for a non-scf calculation, weights do not affect the
> results. If so, why they still set weights for the k-points in the
> example I mentioned above?

Because one could go into a mode, in the future, where the wannier code 
uses only the points in the irreducible wedge, or at the very least it 
uses time reversal.

				nicola

> 
> Any hints will be highly appreciated.
> 


-- 
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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