[Wien] MMINT

[reyhaneh ebrahimi]

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 <
reyhanehebrahimi52 at 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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