[QE-users] specifying in input file what states I want to treat as semi-core

[Paolo Giannozzi]

On Mon, Feb 11, 2019 at 11:59 PM Caraiani Claudiu <
caraiani.claudiu at gmail.com> wrote:

"We use norm-conserving pseudopotentials and include the Mo 4s and 4p semicore
> states and the 4d valence state."
>

"We use a norm-conserving pseudopotential for Mo with core states up to and
including 3s, 3p, 3d (4s, 4p, 4d are valence states and are not in the
pseudopotential)". Is it clearer like that?

Paolo

I didn't find any example or command in the user manual.
>
> Thank you!
>
> References
> 1. D. Qiu, F. H. da Jornada, S. G. Louie, Screening and Many-Body Effects
> in Two-Dimensional Crystals: Monolayer MoS2,
> https://arxiv.org/pdf/1605.08733.pdf
>
>
>
>
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-- 
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
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