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------Mensagem original------ De: Yundi Quan <quanyundi at gmail.com> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> Date: Segunda-feira, 17 de Outubro de 2011 11h14min19s GMT-0700 Subject: [Wien] LDA+U Hi, in the userguide, it says that "if LDA+U is used in an unrestricted, general way, it introduces an orbital field in the calculation". And it also recommends turning on spin-orbital interaction first and then slowly turn on LDA+U. What does "an unrestricted, general way" mean? What is the general procedure for doing LDA+U caluclation? The way I used to do LDA+U is to first generate structure file. Then initialize. Finally, I will edit case.indm and case.inorb according to my materials. Is it correct or not? Or should I always turn on Spin-Orbit coupling? _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien