Dear Giuseppe, Thank you for your reply.
I'll check the PDOS to see its components and post the result (and the input file for the scf) in the next email. 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.nishid...@gmail.com, nisid...@iwate-u.ac.jp https://sites.google.com/site/nisidatelab/ 2022年2月22日 17:51 +0900、Giuseppe Mattioli <giuseppe.matti...@ism.cnr.it> のメール: > > Dear Kazume > > > I think these 'ghost like bands' at 2 eV are irrelevant states > > and should not appear in the band structure. > > Or am I wrong? > > Maybe a stupid question. Are they f-like states of Pr, not present as > valence states in the Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF pseudopotential? > HTH > Giuseppe >
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