[Wien] MMINT

[Laurence Marks]

With respect to the original question, my response would be:

a) The :MMI values are readily available, so using them is pragmatic.

b) As discussed in Fabien's paper, a method that does not depend on the RMT
is to use the Bader volume. In the latest Wien2k you can get this from the
first number after :RHOTOT in outputaim after using "x aim -dn". (The user
guide does not describe well what this does; it uses the total density
Bader volume then integrates up-dn in this volume.)

c) A third method is to spin-resolve the Bader volume, i.e. use "x aim -d",
edit case.clmsum to case.clmup in aim.def, then run "aim aim.def". This
gives noticeably different results from b) as expected -- the spin-resolved
Bader volumes of up & dn are in general different.

d) Rigorously, similar to what Gerhard said in his first response, you have
to consider what the experiment measures. For instance, in XMCD using core
electrons it is some weight of these. Here the Bader results are probably
worse than using the values in the RMT.

In summary, my view is that the only really correct method is to match what
the experiment measures. This may not be any of a)-c)!

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sat, Jun 25, 2022, 3:01 AM <fabien.tran at vasp.at> wrote:

> 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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