[QE-users] Config for pseudopotential generation

[Paolo Giannozzi]

"config" is the reference atomic configuration. One can generate
pseudopotentials (good luck!) starting from any reasonable reference
configuration, in principle. It is one of the many "degrees of freedom" in
pseudopotential generation.

Paolo

On Mon, Apr 29, 2019 at 3:30 PM Pamela Svensson <
pamela.svensson at physics.uu.se> wrote:

> Hi all,
>
>
> I am a beginner at QE and want to generate a pseudopotential with
> ld1.x but have difficulties understanding the config keyword.
>
> Why does gipaw occupation for C obtained at the QE homepage
> (C.pbe-mt_gipaw.UPF) have config=2s2 2p1.5 but for others such as kjpaw etc
> have config=2s2 2p2?
>
>
> Also, what config is recommended for generating a gipaw PP for N?
>
>
> Thanks
>
> Pamela
>
>
>
>
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>
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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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