Besides the things Peter and Laurence mentioned, you should check that all critical points were found by the AIM analysis. Note: the Morse sum needs to be Zero, otherwise not all critical points were found and your basins may be wrong (see the manual of Critic 2 about such problems).
There is another program for QTAIM analysis, Critic2, that is interfaced to Wien2k and that is doing a good job: https://aoterodelaroza.github.io/critic2/ (see also Computer Physics Communications 185 (2014) 1007–1018) Some time ago Alberto Otero de la Roza or Victor Luana made a lot of advertisement for it here in the forum, I wonder why they are quiet in this case. PS.: I don't think that it is a good idea to use different basins for up and dn (... a) In the second ...) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [peter.bl...@tuwien.ac.at] Gesendet: Dienstag, 28. Juni 2022 09:03 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] MMINT This puzzle can be explained only in 2 ways: a) You have an pen, cage-like structure. In such cases it is possible to have a non-nuclear maximum in the density and in spin-polarized situation, it could host a magnetic moment. However, I only know one of such cases, namely a Na-electro-sodalite. b) More likely: Your calculation (RKMAX, etc.) is not well converged and you have a large discontinuity at RMT. In such cases it can happen that the Bader volume is "confined" to the atomic sphere due to this discontinuity, which would also explain that your :MMI values and the Bader moments are so close. Increase RKMAX, GMAX, LM list in case.in2 (L=8 or even 10) Without a struct file and testing it myself it is not possible to make further comments. Regards Peter Blaha Am 6/28/22 um 06:57 schrieb reyhaneh ebrahimi: > Dear Prof. Laurance Marks > > Thank you very much for your prompt and valuable comments. > > a)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. > > The difference between up and down spin states for my compound is: > 34.02630641 - 26.93459372 = 7.09171269 mu_B. > > b)What is your :MMTOT? > > The MMTOT for my compound using PBE-GGA and WIEN2k code is: 7.442925 mu_B > > c)PBE is of course problematic for 4f elements such as Gd. > > I used other approximations for the exchange-correlation functional such > as PBE-GGA+U which are more appropriate for describing the 4f-based > systems. But my results a little bit change compared to the results > obtained without Hubbard parameter. MMTOT using PBE+U (U_eff=6eV) and > WIEN2k code is: 7.51 mu_B. > > But from the above results, I still do not know why there is a > difference between the MMTOT using WIEN2k code and the result of AIM > method. As can be seen, this difference is about 0.4 which is mainly > caused by the interstitial magnetic moment in WIEN2k code. > > Sincerely yours, > > Reyhaneh Ebrahimi > > > On Fri, Jun 24, 2022 at 11:45 PM reyhaneh ebrahimi > <reyhanehebrahim...@gmail.com <mailto:reyhanehebrahim...@gmail.com>> wrote: > > Dear WIEN2k users; > > Would you please let me know why for an antiferromagnetic system, as > stated in > “https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html > > <https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/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 tothe > 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 > 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 -- Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at _______________________________________________ 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