[Wien] MMINT

[fabien.tran at vasp.at]

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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