[QE-users] ghost like bands ?

[Kazume NISHIDATE]

Dear all,

I have been checking the SSSP pseudopotentials by applying these to my
system (Ba2PrBiO6), but I encountered something strange result when I
calculate its band structure.

I attached the band structure plot along the gamma to X points.

I can obtain the left hand side plot when I use the 'legacy'
pseudopotentials.

 Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF
 Pr 140.90765 Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF
 Bi 208.9804 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF
 O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF

These are taken from the 'Ready-to-use PP tables'.
http://pseudopotentials.quantum-espresso.org/legacy_tables

Where the Fermi level was set to zero eV. We can see the two Bi
states at 2 eV. The same band structure plot can be obtained by using
the another DFT code (VASP) and I think it is a reliable one.

However, if I switch the Pr pseudopotential to the SSSP one
(Pr.GGA-PBE-paw-v1.0.UPF) suddenly ghost like states appear at the 2
eV (right hand side plot).

I know that there are also the SSSP version for Bi and O but these do
not alter the band structure plot (all these resulted in the left hand
side plot).

I think these 'ghost like bands' at 2 eV are irrelevant states
and should not appear in the band structure.
Or am I wrong?


Any information regarding the above points would be greatly
appreciated.






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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