Dear Prof. Tran, I mean I am using SCAN+rVV10. With this potential I have achieved an accurate band gap of ~ 1.32 eV for MoSe2 while with HSE06 I have obtained band gap ~ 1.5 eV. Any comments on this?
with regards, On Sun, 30 Jul 2023 at 14:23, <fabien.t...@vasp.at> wrote: > In general, both SCAN and HSE06 are not supposed to describe properly > van der Waals interactions. You can probably find a certain number of > DFT papers on chalcogenides providing more detailed answers. > > > On 29.07.2023 10:31, shamik chakrabarti wrote: > > Dear Wien2k users, > > > > We know XC_SCAN is a very useful potential for > > calculating total energy / electronic structure for chalcogenides. > > However, whether HSE06 would be equally useful? > > If yes, then how? as we know that HSE06 considers exact exchange but > > do not include the Vanderwall Interaction. > > > > Looking forward to your response. > > > > with regards, > > -- > > > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > _______________________________________________ > > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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