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-boun...@lists.quantum-espresso.org> on behalf of Nuttachai Jutong <nuttachai.jut...@gmail.com> Sent: Thursday, July 7, 2022 4:05:03 PM To: users@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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