[Wien] MMINT

[shahrbano rahimi]

Dear Profs. Laurence Marks and Fabien Tran,
Thank you so much for your prompt and complete reply.

On Thu, Jun 23, 2022 at 8:12 AM <fabien.tran at vasp.at> wrote:

> In https://publik.tuwien.ac.at/files/publik_289949.pdf
> we used the AIM method to calculate the magnetic moment and on page 9 we
> wrote:
> "The contribution from the interstitial region is one order of magnitude
> smaller and has opposite sign (negative), which is due to reverse
> polarization of the 4s electrons [84,85]."
>
> On 23.06.2022 16:50, Laurence Marks wrote:
> > I do not think that there is a unique definition of interstitial
> > magnetic moments for each atom -- in APW+lo methods the interstitial
> > states extend over the whole cell.
> >
> > The best I can think of is to use the Bader charge, i.e. use "x aim"
> > and "x aim -dn", take the difference (to spin resolve) then compare to
> > the :MM for the relevant atom.
> >
> > (N.B., "x aim -up" does not look right.)
> >
> > WRT your other questions, the sign of the spin without -so or a
> > magnetic field is not well defined, you can multiply all by -1 and
> > nothing in the density/energy will change.
> >
> > The interstitial components do not have to have the same sign, and
> > often do not. Sometimes one spin state is more delocalized, hence more
> > in the interstitial.
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering, Northwestern
> > University
> > www.numis.northwestern.edu [1]
> > "Research is to see what everybody else has seen, and to think what
> > nobody else has thought" Albert Szent-Györgyi
> >
> > On Thu, Jun 23, 2022, 9:26 AM shahrbano rahimi
> > <shahrbanorahimi60 at gmail.com> wrote:
> >
> >> Dear WIEN developers and users:
> >>
> >> Please let me know:
> >> How I can find the interstitial magnetic moment (MMINT) per atom in
> >> a ferromagnetic system with two kinds of magnetic atoms? What is the
> >> sign of interstitial magnetic moment (MMINT) per atom? Is it similar
> >> to the sign of the MMI of that atom?
> >> Best Regards,
> >> Shahrbano Rahimi
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> > ------
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