[Wien] Question about WIEN2k and paramagnetic system

[Lyudmila Dobysheva]

19.05.2022 19:22, Tenzin, K. wrote:
> 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?

I'd say that making the common spin-polarized calculation should give 
you the magnetic moments, in ferromagnetic structure. To simulate 
paramagnetic, I'd construct antiferromagnetic arrangement and compare 
three energies: FM, AFM, and nonmagnetic NM which you have obtained. If 
the FM and AFM are closer to each other, as compared to the NM, you can 
think about this. For some systems the AFM is a good simulation of 
paramagnetism.

Best wishes
Lyudmila Dobysheva
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