[Wien] Ferromagnetic compound has non-magnetic moments

[Tim Hackett]

Greetings Prof. Blaha and all WIEN2k community,

I have a compound which consists of 29 atoms and is made up of Nb-Ni-B [Mg3
Ni20B6-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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