Thank you, Best Regards,
2014-12-02 12:52 GMT+02:00 Stefaan Cottenier <stefaan.cotten...@ugent.be>: > > I did a scf calculation for 1000 k-points and I got a fermi level. (for >> example, Ef=0.41000) >> Then I run x kgen for 150000 k-points and I got a new fermi level. (for >> example, Ef=0.48000) >> Which fermi level should I use in the case.intrans file for transport >> properties? >> > > Neither of both (yet). You must test how your properties of interest (i.c. > the fermi level) behave as a function of the number of k-points. Only then > you can decide how many k-points you need in order to have the precision > you want. Perhaps with 300000 k-points the fermi level will be 0.52 > (unlikely, yet just as an example), or perhaps with only 20000 it will have > settled at 0.48 and stay there whichever many k-points you add. > > Stefaan > > _______________________________________________ > 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 > -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey
_______________________________________________ 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