[Wien] Optimization prior to applying HSE06

[Laurence Marks]

To what extent does the existing literature indicate that, for your
compound, positions change with full hybrids?

To what extent is it relevant for you to use a full hybrid? Of course in
some cases they are bad!

To what extent do properties you might want to know (such as band gaps)
depend upon minor lattice parameter changes?

How accurate is the experimental data you are comparing to?

Have you searched the non-W2k literature?

Have you searched the list?

--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi

On Tue, Oct 19, 2021, 1:31 AM shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>
>                          As we know that atomic coordinates can not be
> optimized using HSE06, *should we optimize cell shape & coordinates with
> GGA, prior to applying HSE06 and then use HSE06 for further optimization of
> lattice parameters?*
>
> Any response will be eagerly awaited.
>
> Thanks & Regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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