[Wien] mBJ calculation for semimetallic system

[Aaron Jung]

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.




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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
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