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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