[QE-users] Question rgd. q grid for HSE calculations

[Shivesh Sivakumar]

Hello users,

I was just wondering if anyone had any inputs on this: Using a 1x1x1 q grid
for HSE calculations in the case of 'large non-metallic systems'.
I would greatly appreciate any points or resources regarding this.

Sincerely,
Shivesh Sivakumar
Graduate Teaching Assistant
Materials Science and Engineering
University of Washington-Seattle
WA-98105
(206) 474-8174

On Fri, Jan 29, 2021 at 7:15 PM Shivesh Sivakumar <
shiveshsivakumar at gmail.com> wrote:

> Hello users,
>
> I was seeking a clarification in the documentation for calculation of the
> exact exchange in HSE calculations. Paraphrasing what's mentioned in the
> documentation:
>
> Specifically, in the case of large non-metallic systems, it is reasonable
> that NQS can be set to 1 (where NQS = nqx1*nqx2*nqx3).
>
> My qualms are:
> 1. I wonder how loose the definition of 'large non-metallic systems' is.
> Does it just stipulate a large enough bandgap? (Even though KS-DFT
> underestimates it?)
> 2. Why does the nature of the system allow us to adopt a very coarse q
> grid?
>
> I would greatly appreciate any inputs on these points.
>
>
> Sincerely,
> Shivesh Sivakumar
> Graduate Teaching Assistant
> Materials Science and Engineering
> University of Washington-Seattle
> WA-98105
> (206) 474-8174
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