[gpaw-users] s15 oncv

[Ask Hjorth Larsen]

Dear Aleksei,

Am Mo., 15. Juni 2020 um 22:42 Uhr schrieb Aleksei Ivanov via
gpaw-users <gpaw-users at listserv.fysik.dtu.dk>:
>
> Hello all,
>
> I read that "the SG15 pseudopotentials should still be considered experimental in GPAW." Has this status changed? Has anyone tried to do calculations with ONCV and got results in agreement with other codes which use ONCV pseudopotentials?

If you do "simple" SG15 calculations it's fine, but it's always wise
to check the validity of calculations, particularly if using exotic
features or elements.  For example spin-orbit coupling isn't
implemented -- not sure if it'll fail loudly or just be zero.  SG15
works best with PW mode and not (due to lack of basis sets) with LCAO
mode.

I ran some rather accurate comparisons with SG15 / vdW-DF functionals
(doi: 10.1088/1361-651X/aa7320 / https://arxiv.org/pdf/1703.06999.pdf)
showing that SG15 results are a closer to Quantum Espresso SG15
results than to GPAW/PAW results.

Best regards
Ask

>
> Best wishes,
> Aleksei
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