[Wien] MMINT

[Laurence Marks]

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
"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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