About what moment are you talking, the total magnetic moment or the magnetic moment of the Cr atoms ?
Did you start your EECE calculation from a regular GGA calculation that had no magnetic moments at the Cr ? 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 Abderrahmane Reggad [[email protected]] Gesendet: Dienstag, 5. September 2017 00:29 An: [email protected] Betreff: Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide Thanks martin Experimentally they found that the vanadium sulphide is a pauli paramagnetic but I have found it to be antiferromagnetic like other transition metal sulphides but the magnetic moment value equals almost zero despite the fact that vanadium has 3 inpaired electrons. Best regards _______________________________________________ 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
