[QE-users] Is there "recommended" values of cutoffs for ONCV pseudopotentials?
mkondrin
mkondrin at hppi.troitsk.ru
Thu Sep 24 14:04:53 CEST 2020
Hi, Michal,
Thank you for pointing out this wonderful site.
However I have another question. Is this "magical" PAW pseudopotential
(JTH v1.0) with energy cutoffs 15 Ha=30 Ry for Zn and Se is available
for QE?
Sincerely yours,
M.V. Kondrin
On 24.09.2020 14:55, Michal Krompiec wrote:
> See http://www.pseudo-dojo.org/
> Best,
> Michal Krompiec
> Merck KGaA
>
> On Thu, 24 Sep 2020 at 11:53, mkondrin <mkondrin at hppi.troitsk.ru
> <mailto:mkondrin at hppi.troitsk.ru>> wrote:
>
> Dear QE developers and users,
>
> I wonder is there recommended values of energy and charge density
> cutoffs for norm-conserving pseudopotentials like ONCV ones? For PAW
> pseudopotentials which are available at the official QE site these
> values are written in the corresponding files but for ONCV
> pseudopotentials this information is absent. Or should it be found
> experimentally by try and error starting from the rule of thumb value
> (70 Ry) ?
>
> Thanks in advance.
>
> Sincerely yours,
> M. V. Kondrin
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