[Wien] Ferromagnetic compound has non-magnetic moments

[Xavier Rocquefelte]

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_3 Ni_20 B_6 -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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