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
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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