[QE-users] ghost like bands ?

[Kazume NISHIDATE]

I just posted the message but it was hold by the QE-user ML server
because of the reason, "Message body is too big: 368322 bytes with a
limit of 200 KB".

So I re-post it separately (two messages);
 1. message body and Bi-pdos
 2. Pr-pdos and the input file.
———————  1. message body and Bi-pdos

Dear Giuseppe,

Thank you for your comment.

I evaluated atom projected DOS. The following figures are the pdos for
Bi and (first one) and the pdos for Pr (second one).

Each of the left-hand-side pdos were evaluated using the 'legacy'
pseudopotential and I think it calculated correctrly the band
structure.

The right-hand-side pdos were evaluated using the same pseudopotential
but the SSSP pseudopotential only for Pr.

These figure indicates that the broad peaks at 2 eV are mainly
composed of Bi state but still its broadening are caused by the SSSP
pseudopotential for Pr.

> You may also look into the pseudopotential file and see if it
> contains an l=3 channel among valence electrons. If I'm reading
> everything correctly, Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF does not
> contain f electrons


Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF
> Valence configuration:
> nl pn l occ Rcut Rcut US E pseu
> 5S 1 0 2.00 1.300 1.600 -3.142979
> 6S 2 0 1.50 1.300 1.600 -0.304450
> 5P 2 1 6.00 1.400 1.800 -1.805127
> 6P 3 1 0.50 1.400 1.800 -0.119192
> 5D 3 2 1.00 1.100 1.700 -0.255308

Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF
> z_valence="13.000"
> l_max="3"


Yes, Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF does not contain f electrons as
you mentioned. But I can not understand why it affect the conduction
levels of Bi. I'm not familiar with the pseudization procedure.

The state of f-electrons of Pr are transferred (or interfered)
the Bi empty states?

I also attached the input file for the scf calculation which use the
SSSP pseudopotential only for the Pr.



敬具
Best regards

---
西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

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