Would a perfectly non-magnetic system have a total spin magnetic moment of exactly 0.000 in an SCF calculation?

24 April 2025 1 5K Report

When I run an SCF calculation with spin polarization in WIEN2k, the output file shows: MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.07145 How should I interpret this value? Does it indicate that the system is magnetic or

non-magnetic?Could anyone kindly clarify this for me? Thank you in advance.

Jürgen Weippert

The magnetic moment is low, but not 0. I think the mmtot parameter is an absolute value, so in order to know whether your compound is weakly paramagnetic or diamagnetic, it would probably make sense to calculate the actual susceptibility. I never did that, but here is a guide for it:

http://www.wien2k.at/reg_user/unsupported/CFP_manual/cfp_manual.pdf

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