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

[Peter Blaha]

No.

These 2 calculations should be exactly the same.

What matters is only:    XC_MBJ

Everything in parenthesis is only a comment to give you a few common 
options.


Am 11.05.2024 um 16:00 schrieb 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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-- 
-----------------------------------------------------------------------
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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