[QE-users] pseudopotentials up to Z=118 ? / POTCAR files for QE ?

[Ilias Miroslav, doc. RNDr., PhD.]

Hello again,

I checked , and found the work of Tromach et al.,   https://doi.org/10.1039/C9CP02455G / .

Authors constructed D3 enhanced PAW potentials for some superheavy elements, but only in VASP POTCAR format (see http://www.rsc.org/suppdata/c9/cp/c9cp02455g/c9cp02455g3.zip ) .

Is there a viable way to convert POTCAR files into format suitable for Quantum Espresson ?

Best, Miro


________________________________
Od: users <users-bounces at lists.quantum-espresso.org> v mene používateľa Lorenzo Paulatto <paulatz at gmail.com>
Odoslané: nedeľa 5. júla 2020 16:35
Komu: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Predmet: Re: [QE-users] pseudopotentials up to Z=118 ?

Hello,
you can find some pseudopotentials for some heavier elements by
selecting another library in the left column of the web page.
A part from that, building pseudpotentials for these heavy elements is a
very difficult task. I doubt that anybody will tackle it (especially for
the non-existing elements) without a strong return (money, publications
or at least glory)

cheers

On 7/4/20 5:18 PM, Ilias Miroslav, doc. RNDr., PhD. wrote:
> Dear all,
>
> I checked the available pseudopotentials at
> http://www.quantum-espresso.org/pseudopotentials and I wonder  if there
> would be fully relativistic PP up to Z=118 (currently these are up to Z=94).
>
> Miro
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>

--
Lorenzo Paulatto - Paris
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200706/b2c2b8b5/attachment.html>