Dear Prof. Laurance Marks, Prof. Gerhard Fecher, and Prof. Fabian Tran, Thank you very much for your valuable comments. I followed your comments and applied them on my compound. I would report back my results in the " https://www.mediafire.com/file/bkkhhio37nse7ef/Ebrahimi-3.pdf/file"; address. Sincerely yours, Reyhaneh Ebrahimi
On Fri, Jun 24, 2022 at 11:45 PM reyhaneh ebrahimi < reyhanehebrahim...@gmail.com> wrote: > 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 > > > > >
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