[Wien] Question about WIEN2k and paramagnetic system

[Tenzin, K.]

Hello Experts
I am using WIEN2k_21.1 on the slurm cluster (intel) system.  I have a
question with regard to using WIEN2k and paramagnetic system as described
below:

I have a crystal system composed of three heavy atoms (minimum atomic
number of 60), one of which has quite a large magnetic moment (about 10)
while the other two are non-magnetic.  Experimentally, the overall crystal
is found to be paramagnetic but with quite large magnetic moments (about 10
as well) and it is speculated to be a weyl semimetal.
I performed DFT calculation for the crystal using wien2k (non
spin-polarized with MBJLDA) and some calculated properties  (such as
quantum oscillation) do agree with experiments. But there are also some
properties that do not agree with experiments.

So my question is how do I correctly model such a crystal system,
paramagnetic with relatively large magnetic moment? Should I perform non
spin-polarized calculation and later add external magnetic field, to mimic
intrinsic magnetic moment, via -orb scheme?  Is it even possible to
run_lapw -orb for non spin polarization calculation?

Your experience and suggestion will be highly valuable here.

Karma, PhD student
University of Groningen, Netherlands
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