Please keep in mind that I'm not an expert of materials containing f
elements (I've never performed a single calculation using f
elements!), thus I can only ask very generic questions and provide
very generic comments.
I don't see a Pr f shell in the projwfc.x plots you posted. Maybe I
was wrong and f electrons are embedded in the core. Supposing that all
pseudopotentials but Pr are the same in the two calculations, how many
electrons are reported in the pw.x output?
Best
Giuseppe
Quoting Kazume NISHIDATE <nisid...@iwate-u.ac.jp>:
——————— 2. Pr-pdos and the input file.
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23日 11:29 +0900、Kazume NISHIDATE <nisid...@iwate-u.ac.jp> のメール:
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.
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>
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