Dear Giuseppe,
Thank you very much for your inputs in this regard.
Best,
Shivesh
On Tue, Feb 2, 2021 at 1:42 AM Giuseppe Mattioli <
giuseppe.matti...@ism.cnr.it> wrote:
>
> Dear Shivesh Sivakumar
> I have used a 1x1x1 q grid together with HSE or B3LYP in the case of
> innumerable large systems
Dear Shivesh Sivakumar
I have used a 1x1x1 q grid together with HSE or B3LYP in the case of
innumerable large systems since 2009, with quite satisfactory results.
Tests made by yourself are the best when you are not sure. You can do
as I did years ago: start from the unit cell of a very
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
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 =
