[Wien] MMINT

[fabien.tran at vasp.at]

Please have a look at Sec. III and Table II in 
https://publik.tuwien.ac.at/files/publik_289949.pdf

On 25.06.2022 08:45, reyhaneh ebrahimi 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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