Dear WIEN2k users; Would you please let me know why for an antiferromagnetic system, as stated in “ https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html”, we compare MMI00X with the experimental data? Although we know that MMINIT is always zero for an antiferromagnetic system, but this does not mean that the contribution of the magnetic moment of an atom in the interstitial region is zero. Zero MMINT may be due to the cancellation of MMINIT of an atom with up spin states and another atom with down spin states. Therefore, an atom may have the non-zero MMINT in the interstitial region. In this case, MMINT should be summed with the MMI00X and then compared with experimental data. For example, MMTOT is always zero for antiferromagnetic systems, but this does not mean that the magnetic moment of an atom is zero.
Thank you very much; Sincerely yours
_______________________________________________ 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
