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

[Peter Blaha]

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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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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