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
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--
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
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