[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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