=
> 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]
>
uftrag 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-nucle
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
You should check the magnetic moments of the other atom.
You may also need to check that you have enough sampling for the aim,
although an error of 0.4 is unusually large. There is an error guesstimate
at the bottom of case.outputaim.
--
Professor Laurence Marks
Department of Materials Science
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
Three things:
1. 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.
2. What is your :MMTOT?
3. PBE is of course problematic for 4f elements such as Gd.
--
Professor Laurence Marks
Dear Prof. Laurance Marks, Prof. Gerhard Fecher, and Prof. Fabian Tran,
Thank you very much for your valuable comments. I followed your comments
and applied them on my compound.
I would report back my results in the "
https://www.mediafire.com/file/bkkhhio37nse7ef/Ebrahimi-3.pdf/file; address.
Dear Prof. Peter Blaha,
Thank you very much for your accurate and informative reply.
> As stated in the UG, for an integration of the spin density in the
>atomic basins you should use:
>x aim -dn
>Of course, the inaim file must contain the integration directives.
>You do not need to run x
With respect to the original question, my response would be:
a) The :MMI values are readily available, so using them is pragmatic.
b) As discussed in Fabien's paper, a method that does not depend on the RMT
is to use the Bader volume. In the latest Wien2k you can get this from the
first number
boun...@zeus.theochem.tuwien.ac.at] im Auftrag von reyhaneh
ebrahimi [reyhanehebrahim...@gmail.com]
Gesendet: Samstag, 25. Juni 2022 08:45
An: A Mailing list for WIEN2k users
Betreff: [Wien] MMINT
Dear WIEN2k users;
Would you please let me know why for an antiferromagnetic system, as stated
Please have a look at Sec. III and Table II in
https://publik.tuwien.ac.at/files/publik_289949.pdf
On 25.06.2022 08:45, reyhaneh ebrahimi wrote:
Dear WIEN2k users;
Would you please let me know why for an antiferromagnetic system, as
stated in
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
Gesendet: Donnerstag, 23. Juni 2022 20:31
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] MMINT
As stated in the UG, for an integration of the spin.density in the
atomic basins you should use:
x aim -dn
Of course, the inaim file must contain the integration directives.
You do not need
As stated in the UG, for an integration of the spin.density in the
atomic basins you should use:
x aim -dn
Of course, the inaim file must contain the integration directives.
You do not need to run x aim and x aim -dn and take some
difference. Justx aim -dn is enough.
Whether the
Dear Profs. Laurence Marks and Fabien Tran,
Thank you so much for your prompt and complete reply.
On Thu, Jun 23, 2022 at 8:12 AM wrote:
> In https://publik.tuwien.ac.at/files/publik_289949.pdf
> we used the AIM method to calculate the magnetic moment and on page 9 we
> wrote:
> "The
In https://publik.tuwien.ac.at/files/publik_289949.pdf
we used the AIM method to calculate the magnetic moment and on page 9 we
wrote:
"The contribution from the interstitial region is one order of magnitude
smaller and has opposite sign (negative), which is due to reverse
polarization of the
I do not think that there is a unique definition of interstitial magnetic
moments for each atom -- in APW+lo methods the interstitial states extend
over the whole cell.
The best I can think of is to use the Bader charge, i.e. use "x aim" and "x
aim -dn", take the difference (to spin resolve) then
Dear WIEN developers and users:
Please let me know:
How I can find the interstitial magnetic moment (MMINT) per atom in a
ferromagnetic system with two kinds of magnetic atoms? What is the sign of
interstitial magnetic moment (MMINT) per atom? Is it similar to the sign of
the MMI of that atom?
18 matches
Mail list logo
