Hi, In case.scf several magnetic moments are printed (their definitions are obvious):
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL :MMI001: MAGNETIC MOMENT IN SPHERE 1,2,3,etc. :MMTOT: MAGNETIC MOMENT IN CELL For instance, if the experimental value is the atomic magnetic moment in an antiferromagnetic system, then it has to be compared to :MMI00X. You need to know what the experimental value is (for one atom or for the entire unit cell, etc.). F. Tran On Sat, 27 Dec 2014, wien learner wrote:
Dear Users! Why in some of the systems huge magnetic moments are observed, say (20 to 30 bohr magnetonor even higher) whereas the experimental results are merely 4 to 5 units of bohr magneton...how to account for the number of atoms in the unit cell and estimate a value comparable to the experimental magnetic moments
_______________________________________________ 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
