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

[Yakup Boran]

Dear Dr Blaha,

I think I did not write clear enough.

The calculation was done by following:

1. I did regular scf calculation with LDA
2. I added mBJ on it.
3. Then I added SOC.

I repeated the same calculation with PBE.


Thank you

11 May 2024 Cmt, saat 17:08 tarihinde Peter Blaha <peter.blaha at tuwien.ac.at>
şunu yazdı:

> 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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>
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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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