Thank you for your answer, The two calculations converged but with more than 100 iteration (bad convergence) But in the paper presented by G. K. H. Madsen and P. Novak, they used a single point and a value of RKmax = 5, Can I force the calculation to 1000 Point for example and RKmax = 8.
2017-03-27 8:16 GMT+02:00 Fecher, Gerhard <fec...@uni-mainz.de>: > 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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima > Physique [physique.kar...@gmail.com] > Gesendet: Montag, 27. März 2017 02:09 > An: wien@zeus.theochem.tuwien.ac.at > 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 > 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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