[QE-users] Proper scf input file for study SOC effect on magnetic insulator

[Iurii TIMROV]

Dear Nuttachai,


> ... computing band structure without the two-step procedure, I got a metallic band structure, but with the two-step procedure, I got an insulator band gap...


This is strange. Try to compare the total energies, magnetic moments, and other properties from the one-step and two-step procedures. Do these calculations converge to the same ground state? If you still do not manage to understand what is happening, please share all relevant input and output files using e.g. Google Drive. Moreover, try to use the Quantum ESPRESSO input generator: https://www.materialscloud.org/work/tools/qeinputgenerator


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Nuttachai Jutong <nuttachai.jutong at gmail.com>
Sent: Thursday, July 7, 2022 4:05:03 PM
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] Proper scf input file for study SOC effect on magnetic insulator

Dear Iurii,
Thank you very much for your quick reply. However, computing band
structure without the two-step procedure, I got a metallic band
structure (please see 00_02-EuO.Primitive.SOC.PAW.O-nl.jpg), but with
the two-step procedure, I got an insulator band gap (please see
00_03-_EuO.Primitive.SOC-LDAU.PAW.O-nl.jpg). Do you have any comments
on this?

Best regards,
Nuttachai

----
Dr. Nuttachai Jutong
Researcher,
Center of excellence in quantum technology, Faculty of Engineering,
Chiang Mai University,
Thailand
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