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. Justx aim -dn is enough.
Whether the "
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 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 contributio
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 4
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
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?
Be
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