[Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

[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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