Hi, mBJ was proposed for the calculation of band gaps, which are more realistic than with LDA/PBE for nonmagnetic semiconductors and insulators, as well as antiferromagnetic systems.
Concerning semimetals and topological insulators, I would recommend to search for results obtained with mBJ for systems which are similar to the ones you want to study. F. Tran From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Aaron Jung <kangb...@gmail.com> Sent: Thursday, July 16, 2020 8:15 AM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] mBJ calculation for semimetallic system Dear users and developers, Hello, I performed the mBJ calculation in a semimetallic system, but it has a tiny gap already. As considering SOC, the system becomes a semiconducting state. I have two questions. First, to investigate the Z2 indices on bulk system, I conduct the eigen parity for each TRIM points. In the mBJ calculation, the eigen parity is reliable? That is, can I accept the result of parity eigen value from the irrep calculation? Second, For LDA+mBJ calculation, Can I use the mBJ approach for semimatallic and nonmagnetic system? Thank you, Myung-Chul. ============================================================= Myung-Chul Jung Postdoctoral Researcher Electronic Structure Theory Group (E6-2, 4310) Department of Physics, Korea Advanced Institute of Science and Technology 291 Daehak-ro, Yuseong-gu, 34141, Korea ============================================================= _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
