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How to analyze Orbital magnetic Moment Date: 2020/12/27 20:58 Name: Chen Yaqing   <1171017626@qq.com> Dear openmxdevelopers: I'm doing a spin orbital coupling on a Ho atom, I wonderif there's a relationship between the spin magnetic moment and the orbital magnetic moment for 4f electron of holmium atom. And could you tell me the detailed way of calculating the orbital magnetic moment. Or Where should I search for the related information from source code. I will highly appreciate it if you guide me on this issue. Thank you in advance. Regards, ChenYaqing The Mulliken populations and of Orbital moments the holmium atom 4f electron is given below. Mulliken populations Ho Up spin Down spin Sum Diff Angles(Deg) f5z^2-3r^2 0 0.999922530 0.999799946 1.999722476 0.000122583 179.9285 173.3276 f5xz^2-xr^2 0 0.999974094 0.507595575 1.507569669 0.492378520 0.0000 81.0146 f5yz^2-yr^2 0 0.999974094 0.507595440 1.507569534 0.492378654 0.0000 56.1975 fzx^2-zy^2 0 0.992238590 0.509749158 1.501987748 0.482489432 0.0000 -37.4956 fxyz 0 0.992652644 0.499099200 1.491751844 0.493553444 0.0000 8.4090 fx^3-3*xy^2 0 0.995572124 0.502942208 1.498514332 0.492629916 0.0000 -40.3838 f3yx^2-y^3 0 0.995572113 0.502944843 1.498516956 0.492627269 0.0000 -6.3749 sum over m 6.975906188 4.029726370 11.005632559 2.946179818 sum over m+mul 6.975906188 4.029726370 11.005632559 2.946179818 Orbital moments Ho Orbital Moment(muB) Angles (Deg) f5z^2-3r^2 0 0.000000334 90.0000 1.7966 f5xz^2-xr^2 0 0.492341893 0.0000 -53.8069 f5yz^2-yr^2 0 0.492341893 0.0000 23.8725 fzx^2-zy^2 0 1.006178519 0.0000 247.1457 fxyz 0 1.006178519 0.0000 72.1703 fx^3-3*xy^2 0 1.504446343 0.0000 262.7712 f3yx^2-y^3 0 1.504446343 0.0000 81.1782 sum over m 6.005933510 0.0000 4.3023

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