[Wien] MMINT

Tue Jun 28 18:22:04 CEST 2022

A third option: the other atom has magnetic moment outside the RMT.

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?

On Tue, Jun 28, 2022 at 3:11 AM Fecher, Gerhard <fecher at uni-mainz.de> wrote:

> 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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter
> Blaha [peter.blaha at tuwien.ac.at]
> Gesendet: Dienstag, 28. Juni 2022 09:03
> An: wien at 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
> > <reyhanehebrahimi52 at gmail.com <mailto:reyhanehebrahimi52 at 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
> >
> >
> > _______________________________________________
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>
> --
> Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
> WWW: http://www.imc.tuwien.ac      WIEN2k: http://www.wien2k.at
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-- 
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
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