[Wien] Ferromagnetic compound has non-magnetic moments

[Tim Hackett]

Dear Xavier,

Thank you for your quick reply.  Yes, the compound is metallic
experimentally in the full temperature range from 300K to 2K.

Sincerely,

Tim H.

On Mon, Jun 12, 2017 at 12:48 PM, Xavier Rocquefelte <
xavier.rocquefelte at univ-rennes1.fr> wrote:

> Dear Timothy
>
> The main problem here is that in such intermetallic compound you must have
> both itinerant and localized magnetisms which is not so trivial to treat
> from DFT and adding an Hubbard correction will not help. To my point of
> view the problem can be solved by looking at the experimental data to
> better understand which kind of magnetic properties are expected. Is the
> compound metallic?
>
> Best wishes
>
> Xavier
>
> Le 12/06/2017 à 18:39, Tim Hackett a écrit :
>
> Greetings Prof. Blaha and all WIEN2k community,
>
> I have a compound which consists of 29 atoms and is made up of Nb-Ni-B [Mg
> 3Ni20B6-type, *cF*116, *Fm**-*3*m* (No. 225)] that has been found
> experimentally to be magnetic.
>
> But in my WIEN2k calculations using GGA and GGA+U with and without SO
> coupling, I found almost zero moment on each element with all formalism.
>
> I used an RKmax = 7.5 in case.in1 (as per suggestion in the FAQ), 1000 k
> points (I also used 2000 and there is no difference) and I converged with
> at least 10^-6 for both energy and charge criteria.
>
> I searched extensively through the mailing list and have found no solution
> on this issue.
>
> Please suggest how can I improve my calculations to match the experimental
> finding.
>
> Best Regards-
> --
>
> Timothy A. Hackett
>
> Assistant Scientist I
>
> Division of Materials Science & Engineering
>
> Ames Laboratory, Iowa State University, Ames, IA 50011
>
>
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>


-- 

Timothy A. Hackett

Assistant Scientist I

Division of Materials Science & Engineering

Ames Laboratory, Iowa State University, Ames, IA 50011

515/724-1762 *thackett1992 at gmail.com <thackett1992 at gmail.com>*
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