[Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE
Peter Blaha
peter.blaha at tuwien.ac.at
Sat May 11 18:14:10 CEST 2024
Do you get identical gaps for:
LDA and then MBJ (no SO)
PBE and then MBJ (no SO) ???
If you did everything right, there is no reason why adding SO at the end
should give a different result.
Probably some other mistake ... ?
Am 11.05.2024 um 17:32 schrieb 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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>
> --
> -----------------------------------------------------------------------
> 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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