[Wien] MMINT

[Peter Blaha]

As stated in the UG, for an integration of the spin.density in the 
atomic basins you should use:

x aim -dn

Of course, the inaim file must contain the integration directives.

You do not need to run   x aim and   x aim -dn  and take some 
difference. Just    x aim -dn  is enough.

Whether the "interstitial" moments are positive or negative depends a 
lot on the system and also on the chosen RMT values.
For instance for 3d elements, the delocalized 4s states have opposite 
polarization than the 3d electrons. Thus basically the interstital 
moment is "negative". However, when you select very small spheres, the 
3d moments are not fully confined inside spheres and may contribute to a 
positive interstitial moment.

Plot a spin-density to get more insights about its distribution.

Am 23.06.2022 um 16:50 schrieb 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 <http://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 <mailto: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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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