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://firstname.lastname@example.org/index.html