[QE-users] hybrid HSE much more stable convergence with PAW than NC

[Paolo Giannozzi]

This is quite surprising: there has been much more development work on
hybrid functionals with NC PP than with PAW. If you have simple cases of NC
PP calculatons failing for no apparent good reason, please report them
(preferrably on gitlab.com)

Paolo

On Mon, Sep 17, 2018 at 12:03 AM, Christoph Wolf <wolf.christoph at qns.science
> wrote:

> Dear all,
>
> I found something rather curious and I was wondering if this is systematic
> or a glitch. When working with hybrids (HSE06) PAW pseudos work much better
> than NC despite everything else (equilibrium structure, bands, phonons)
> being virtually identical. Is there a reason for PAW showing much more
> stable behavior? In particular with NC pseudos I frequently encounter
>
> dexx is negative!  Check that exxdiv_treatment is appropriate for the
> system, or ecutfock may be too low
>
> which rarely happens with the PAW.
>
> Any comment is much appreciated!
>
> Best,
> Chris
>
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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