and remember that it is not a total energy functional, it is designed for "more correct" exchange don't use it for structure optimization
just to prevent complaints on wrong lattice parameters when using this functional Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at] Gesendet: Donnerstag, 22. November 2012 14:09 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] EV-GGA reg right On Thu, 22 Nov 2012, yedu kondalu wrote: > Dear Prof. F. Tran, > > Thankyou very much for your quick reply, Initialise the calculation > (init_lapw) with any other exchange-correlation (xc) functional, > replace the xc functional by 15, then start running the calculation. > (If I am understand correctly). > > > Thanking you sir, > > Regards > Yedukondalu > _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
