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 <fabien.t...@vasp.at> 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 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 > > <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 > >> _______________________________________________ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> SEARCH the MAILING-LIST at: > >> > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > Links: > > ------ > > [1] http://www.numis.northwestern.edu > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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