[QE-users] the definition of valence electrons of Zn in PAW pseudopotential

[Paolo Giannozzi]

There is some freedom in choosing the reference electronic configuration 
for pseudopotential generation. It doesn't have to be the ground-state 
electron configuration only. Sometimes it is easier or more convenient 
to use an excited or ionized configuration

Paolo

On 24/08/2022 22:40, jy95vowa wrote:
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> Dear everyone,
>                I have one simple question about the PAW pseudopotential 
> of Zinc(Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF).
> 
>               I am trying to calculate the electronic band structure and 
> pdos about Zn2GeO4. But I find that the valence electron configuration 
> of Zn in the PAW potential is 4s2 4p0.3 3d9.7, which means that the 4p 
> orbital contributes to the electronic calculation, but actually there is 
> no electrons in the 4P orbital ( 3d10 4s2 of Zn).
>              I checked the computation literature about the zinc and it 
> reported that they used the valence electrons of 3d104s2 of Zinc.
> 
>              So I don't know why the valence electron  of Zn herein is 
> defined as  4s2 4p0.3 3d9.7 and in which cases I should use such the PAW 
> pseudopotential?
> 
>          Hoping to get your reply soon! Thank you very much!
> 
>          Best regards,
>          Jingjing
> 
> --
> M.Sc. Jingjing Yu
> Universität Leipzig
> Felix-Bloch-Institut für Festkörperphysik
> Halbleiterphysik
> Linnéstraße 5
> 04103 Leipzig, Germany
> 
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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