The answer does not change ==> !!!!!!! or use on the Wien2k webpage the section "registered users"; WIEN2k-Textbooks: Notes about constraint LDA calculations to determine U by G. Madsen and P. Novak that explains how to do it.
.. or you may read the papers of many authors including me for critical reviews (too many to name them here, just use google scholar or web of science to search) For Heusler compounds consisting only of transition and main group metals it does not make sense to use LDA+U (there is only one exception). 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 Wien2k User [wien2k.u...@gmail.com] Gesendet: Montag, 20. März 2017 12:55 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] How to estimate the value of Ueff using LDA + U Thank you Dr. Gerhard H. Fecher for your answer but how to estimate Ueff in the case where I have no experimental value. 2017-03-20 10:35 GMT+01:00 Wien2k User <wien2k.u...@gmail.com<mailto:wien2k.u...@gmail.com>>: Dear Wien2k users, How to estimate the value of Ueff using LDA + U a heusler compound. _______________________________________________ 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