[QE-users] ghost like bands ?

[Kazume NISHIDATE]

Dear Giuseppe,

Thank you for your comment.

The output file of the calculation using the ‘legacy' pseudopotentials contains the following lines.

 number of atoms/cell = 20
 number of atomic types = 4
 number of electrons = 164.00

And it seemed me provide us a ‘correct’ band structure.
(Note that the cell defined in the input file has two units of Ba2PrBiO6 (20 atoms/cell).)


And the output file of the calculation using the Pr ‘SSSP' pseudopotential contains the following lines.

 number of atoms/cell = 20
 number of atomic types = 4
 number of electrons = 168.00

And it resulted in a ‘strange' band structure.


> I don't see a Pr f shell in the projwfc.x plots you posted. Maybe I

I only plotted the calculated result of the projwfc.x.
The program returned no other Pr pdos states.

(Or does it mean that the projwfc.x could not recognize the f-state?)



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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