your calciulataion is not converged with respect to the number of k-points and/or plane waves, is it ?
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 and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [[email protected]] im Auftrag von karima Physique [[email protected]] Gesendet: Montag, 27. März 2017 02:09 An: [email protected] Betreff: [Wien] Calculation of Ueff Dear Wien2k users, I used the method described by G. K. H. Madsen and P. Novak but I found two different values of Ueff when I changed the number of K-point and RKmax For K=1 Point and RKmax 5 i found Ueff=3.6 eV but For K=100 Points and RKmax 8.5 i found Ueff=5.4 eV Do I use one point only ? otherwise I want to know why I had this difference _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
