Opposite yes, but 1.98 is for sure not 2.06 ! Number of k-points ? Size of the RMT spheres ? Are the RMT for different Fe atoms the same ? Symmetry of the structure and of the positions ?
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 Yundi Quan [quanyu...@gmail.com] Gesendet: Samstag, 7. Mai 2016 08:52 An: A Mailing list for WIEN2k users Betreff: [Wien] accuracy of magnetic moment Hi, I carried out AFM calculation a Fe compound. The resulting magnetic moments are -1.98 and 2.06. Is it reasonable to assume that they are equal and opposite? _______________________________________________ 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
