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.bl...@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.bl...@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
>
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060
Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST
at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST
at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
