Three things: 1. In the second approach where you use different Bader surfaces for up/dn, you have to do the editing for dn, run aim, for up, run aim then take the difference.
2. What is your :MMTOT? 3. PBE is of course problematic for 4f elements such as Gd. -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University 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 Mon, Jun 27, 2022, 2:07 AM reyhaneh ebrahimi < [email protected]> wrote: > Dear Prof. Laurance Marks, Prof. Gerhard Fecher, and Prof. Fabian Tran, > Thank you very much for your valuable comments. I followed your comments > and applied them on my compound. > I would report back my results in the " > https://www.mediafire.com/file/bkkhhio37nse7ef/Ebrahimi-3.pdf/file"; > address. > Sincerely yours, > Reyhaneh Ebrahimi > > On Fri, Jun 24, 2022 at 11:45 PM reyhaneh ebrahimi < > [email protected]> wrote: > >> Dear WIEN2k users; >> >> Would you please let me know why for an antiferromagnetic system, as >> stated in “ >> https://www.mailarchive.com/[email protected]/msg11651.html”, >> we compare MMI00X with the experimental data? Although we know that MMINIT >> is always zero for an antiferromagnetic system, but this does not mean that >> the contribution of the magnetic moment of an atom in the interstitial >> region is zero. Zero MMINT may be due to the cancellation of MMINIT of >> an atom with up spin states and another atom with down spin states. >> Therefore, an atom may have the non-zero MMINT in the interstitial region. >> In this case, MMINT should be summed with the MMI00X and then compared >> with experimental data. For example, MMTOT is always zero for >> antiferromagnetic >> systems, but this does not mean that the magnetic moment of an atom is >> zero. >> >> Thank you very much; >> >> Sincerely yours >> >> >> >> >> > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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