<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">A third option: the other atom has magnetic moment outside the RMT.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Since all we know is that A is perhaps Gd, and B is unknown, of course we cannot do more than speculate. I do not understand why people feel it is "right" to hide details when they ask for help. Do they really think we will steal the science?</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jun 28, 2022 at 3:11 AM Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Besides the things Peter and Laurence mentioned, you should check that all critical points were found by the AIM analysis.<br>
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).<br>
<br>
There is another program for QTAIM analysis, Critic2, that is interfaced to Wien2k and that is doing a good job:<br>
<a href="https://aoterodelaroza.github.io/critic2/" rel="noreferrer" target="_blank">https://aoterodelaroza.github.io/critic2/</a><br>
(see also Computer Physics Communications 185 (2014) 1007–1018)<br>
<br>
<br>
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.<br>
<br>
PS.: I don't think that it is a good idea to use different basins for up and dn (... a) In the second ...)<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Physics<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
________________________________________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Peter Blaha [<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>]<br>
Gesendet: Dienstag, 28. Juni 2022 09:03<br>
An: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
Betreff: Re: [Wien] MMINT<br>
<br>
This puzzle can be explained only in 2 ways:<br>
<br>
a) You have an pen, cage-like structure. In such cases it is possible to<br>
have a non-nuclear maximum in the density and in spin-polarized<br>
situation, it could host a magnetic moment. However, I only know one of<br>
such cases, namely a Na-electro-sodalite.<br>
<br>
b) More likely: Your calculation (RKMAX, etc.) is not well converged and<br>
you have a large discontinuity at RMT. In such cases it can happen that<br>
the Bader volume is "confined" to the atomic sphere due to this<br>
discontinuity, which would also explain that your :MMI values and the<br>
Bader moments are so close.<br>
Increase RKMAX, GMAX, LM list in case.in2 (L=8 or even 10)<br>
<br>
Without a struct file and testing it myself it is not possible to make<br>
further comments.<br>
<br>
Regards<br>
Peter Blaha<br>
<br>
Am 6/28/22 um 06:57 schrieb reyhaneh ebrahimi:<br>
> Dear Prof. Laurance Marks<br>
><br>
> Thank you very much for your prompt and valuable comments.<br>
><br>
> a)In the second approach where you use different Bader surfaces for<br>
> up/dn, you have to do the editing for dn, run aim, for up, run aim then<br>
> take the difference.<br>
><br>
> The difference between up and down spin states for my compound is:<br>
> 34.02630641 - 26.93459372 = 7.09171269 mu_B.<br>
><br>
> b)What is your :MMTOT?<br>
><br>
> The MMTOT for my compound using PBE-GGA and WIEN2k code is: 7.442925 mu_B<br>
><br>
> c)PBE is of course problematic for 4f elements such as Gd.<br>
><br>
> I used other approximations for the exchange-correlation functional such<br>
> as PBE-GGA+U which are more appropriate for describing the 4f-based<br>
> systems. But my results a little bit change compared to the results<br>
> obtained without Hubbard parameter. MMTOT using PBE+U (U_eff=6eV) and<br>
> WIEN2k code is: 7.51 mu_B.<br>
><br>
> But from the above results, I still do not know why there is a<br>
> difference between the MMTOT using WIEN2k code and the result of AIM<br>
> method. As can be seen, this difference is about 0.4 which is mainly<br>
> caused by the interstitial magnetic moment in WIEN2k code.<br>
><br>
> Sincerely yours,<br>
><br>
> Reyhaneh Ebrahimi<br>
><br>
><br>
> On Fri, Jun 24, 2022 at 11:45 PM reyhaneh ebrahimi<br>
> <<a href="mailto:reyhanehebrahimi52@gmail.com" target="_blank">reyhanehebrahimi52@gmail.com</a> <mailto:<a href="mailto:reyhanehebrahimi52@gmail.com" target="_blank">reyhanehebrahimi52@gmail.com</a>>> wrote:<br>
><br>
> Dear WIEN2k users;<br>
><br>
> Would you please let me know why for an antiferromagnetic system, as<br>
> stated in<br>
> “<a href="https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html" rel="noreferrer" target="_blank">https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html</a><br>
> <<a href="https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html" rel="noreferrer" target="_blank">https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html</a>>”,<br>
> we compare MMI00X with the experimental data? Although we know that<br>
> MMINIT is always zero for an antiferromagnetic system, but this does<br>
> not mean that the contribution of the magnetic moment of an atom in<br>
> the interstitial region is zero. Zero MMINT may be due tothe<br>
> cancellation of MMINIT of an atom with up spin states and another<br>
> atom with down spin states. Therefore, an atom may have the non-zero<br>
> MMINT in the interstitial region.In this case, MMINT should be<br>
> summed with the MMI00X and then compared with experimental data. For<br>
> example, MMTOT is always zero for antiferromagnetic systems, but<br>
> this does not mean that the magnetic moment of an atom is zero.<br>
><br>
> Thank you very much;<br>
><br>
> Sincerely yours<br>
><br>
><br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
--<br>
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi</div></div>