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

[Yakup Boran]

Dear Dr Blaha,

Thank you for your response.

———————————
case.in0 for LDA is

TOT XC_MBJ ( (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)

 R2V IFFT (R2V)

 30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint,
NCON n

——————————-
Case.in0 for PBE

TOT XC_MBJ ( (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)

R2V IFFT (R2V)

30 30 48 2.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint,
NCON n

———————-

Best regards

11 May 2024 Cmt, saat 16:03 tarihinde Peter Blaha <peter.blaha at tuwien.ac.at>
şunu yazdı:

> 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
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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