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
<shahrbanorahim...@gmail.com <mailto:shahrbanorahim...@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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