You may also look into the pseudopotential file and see if it contains
an l=3 channel among valence electrons. If I'm reading everything
correctly, Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF does not contain f electrons
<UPF version="2.0.1">
<PP_INFO>
Generated using "atomic" code by A. Dal Corso v.6.2.2
Author: ADC
Generation date: 4May2018
Pseudopotential type: PAW
Element: Pr
Functional: SLA PW PBX PBC
Suggested minimum cutoff for wavefunctions: 41. Ry
Suggested minimum cutoff for charge density: 309. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
Local Potential by smoothing AE potential with Bessel fncs,
cutoff radius: 2.0000
Pseudopotential contains additional information for GIPAW reconstruction.
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
5S 1 0 2.00 1.300 1.600 -3.142979
6S 2 0 1.50 1.300 1.600 -0.304450
5P 2 1 6.00 1.400 1.800 -1.805127
6P 3 1 0.50 1.400 1.800 -0.119192
5D 3 2 1.00 1.100 1.700 -0.255308
Generation configuration:
5S 1 0 2.00 1.300 1.600 -3.143013
6S 2 0 1.50 1.300 1.600 -0.304456
5P 2 1 6.00 1.400 1.800 -1.805149
6P 3 1 0.50 1.400 1.800 -0.119194
5D 3 2 1.00 1.100 1.700 -0.255322
5D 3 2 0.00 1.100 1.700 2.000000
Pseudization used: troullier-martins
unlike Pr.GGA-PBE-paw-v1.0.UPF that seems to have the f shell in valence
<PP_HEADER generated="Generated using ATOMPAW code"
author=" "
date=" 08/04/2014, 14:51:17.430"
element="Pr"
pseudo_type="PAW"
relativistic="scalar"
is_ultrasoft="T"
is_paw="T"
is_coulomb="F"
has_so="F"
has_wfc="T"
has_gipaw="T"
paw_as_gipaw="T"
core_correction="T"
functional="SLA PW PBX PBC"
z_valence="13.000"
l_max="3" <------ I cannot read the atompaw input, but
this should be enough...
l_max_rho="6"
mesh_size=" 1103"
number_of_wfc=" 8"
number_of_proj=" 8"
/>
HTH
Giuseppe
Quoting Kazume NISHIDATE <nisid...@iwate-u.ac.jp>:
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
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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