I'm not quite sure I understand what you did.
You are always using mBJ (for VX), but how do you mix in LDA or PBE ?
By default we use LDA for VC, (and anything for EX and EC, since this is
not important).
Usually, the choice of VC has only a small effect (as compared to VX).
Please show the 2 lines in case.in0
Am 10.05.2024 um 15:56 schrieb Yakup Boran:
Dear Wien2K users,
I am running a calculation for a Bi-containing compound with a
tetragonal structure type. I used LDA with mBJ, and then, due to the
heavy Bi atom, I did the SOC calculation. The calculated band gap
energy with SOC is smaller than without SOC. I checked the literature,
and the band gap decrease is common for SOC calculation. However, if I
use PBE-GGA with mBJ (instead of LDA with mBJ), the band gap energy
with SOC is greater than without SOC, which is contrary to the
literature.
Is it possible that I get a band gap decrease with LDA while I get a
band gap increase with PBE-GGA when the SOC effect is taken into
consideration?
Any response will be appreciated.
Best Regards
Yakup Bran
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