Dear Stefaan Thanks a lot sir. Regards SIkander On Mon, Mar 21, 2016 at 1:53 AM, Stefaan Cottenier < stefaan.cotten...@ugent.be> wrote:
> > I have a query about comparing my calculation using the WIEN2K code with >> experimental data. We are doing our calculations at absolute temperature >> and the experimentalist is doing his measurement at room temperature or >> above. Then how I compare my calculations with the experimental,. >> > > The difference is often ignored, in particular if the accuracy limitations > of the XC-functional are comparable to the difference between calculation > and experiment. > > An example of a more systematic investigation of the difference between > DFT (PBE) and experiment for some properties can be found here ( > http://dx.doi.org/10.1080/10408436.2013.772503 -- open access, see in > particular sec. 2.2 and sec. 3). > > Stefaan > > > -- > Stefaan Cottenier > Center for Molecular Modeling (CMM) & > Department of Materials Science and Engineering (DMSE) > Ghent University > Technologiepark 903 > BE-9052 Zwijnaarde > Belgium > > http://molmod.ugent.be > http://www.ugent.be/ea/dmse/en > email: stefaan.cotten...@ugent.be > > my conference talks on Youtube: http://goo.gl/P2b1Hs > for China: http://i.youku.com/cottenierlectures > _______________________________________________ > 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 >
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