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
