Dear Prof. Xavier & Prof. Tran, Thank you so much for your illustration and weblinks. These will be of immense help to me.
Thanks once again. with best regards, On Mon, 17 Feb 2020 at 13:29, Tran, Fabien <fabien.t...@tuwien.ac.at> wrote: > https://aip.scitation.org/doi/10.1063/1.4704546 > > https://pubs.acs.org/doi/10.1021/cr200107z > > https://aip.scitation.org/doi/10.1063/1.4869598 > > https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.87.897 > > https://science.sciencemag.org/content/298/5594/759 > > https://royalsocietypublishing.org/doi/full/10.1098/rsta.2012.0476 > > > ------------------------------ > *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of > shamik chakrabarti <shamik15041...@gmail.com> > *Sent:* Monday, February 17, 2020 7:44 AM > *To:* A Mailing list for WIEN2k users > *Subject:* [Wien] A basic question > > Dear Wien2k users & Experts, > > I have a basic question regarding > simulation using different functionals. I have learned that simulation > using mbj would provide more accurate band gap than it is provided by > either GGA or GGA+U or nlvdw. On the contrary, if we want to check accurate > lattice parameters we go for rev-vdW-DF2 & again if we need to check > accurate cohesive energy we go for SCAN. So, for checking different > parameters we use different functionals while one property with one > functional may be correct & at the same time one property with the same > functional is not accurate enough. > > Why is that so? Why there is no unique functional by using which we can > get all the properties relatively accurately. > > Looking forward to your esteemed advices. > > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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