[QE-users] [QE users] pseudopotential hardness and transferability

[Aldo Ugolotti]

Dear Paolo,

that settles at least part of my question; thanks for the clarification.

Bests regards,

-- 
Aldo Ugolotti, Ph.D.

Post-doc fellow
Materials Science Dept. U5,
Università degli Studi di Milano-Bicocca
via Cozzi 55,
20125 Milano (MI)
Italy
e-mail: a.ugolotti at campus.unimib.it



On 02/04/20 18:23, Paolo Giannozzi wrote:
> On Thu, Apr 2, 2020 at 1:15 PM Aldo Ugolotti 
> <a.ugolotti at campus.unimib.it <mailto:a.ugolotti at campus.unimib.it>> wrote:
>
>     there were problems with tests with more electrons (e.g. 2s2 2p3
>     for C)
>
>
> negative ions are unbound in "plain" DFT: it's a known problem, 
> independent upon pseudopotentials
>
> Paolo
> -- 
> 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
>
-- 
Aldo Ugolotti, Ph.D.

Post-doc fellow
Materials Science Dept. U5,
Università degli Studi di Milano-Bicocca
via Cozzi 55,
20125 Milano (MI)
Italy
e-mail: a.ugolotti at campus.unimib.it

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