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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