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 [email protected], [email protected] https://sites.google.com/site/nisidatelab/
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