[Wien] MMINT

[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> 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”,
> 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
>
>
>
>
>
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