I am confused about the units of MAGMOM. If I have a system that is spin 5/2 it will have a magnetic moment of 5.91 bohr magnetons. Is the correct magmom value 5.91, 2.5, or maybe something else? Also, if the ground state magnetic moment is due to both orbital and spin parts, do we use just the spin magnetic moment for non-spin orbit calculation? What do we do for Spin-orbit calculations?
What are the units of MAGMOM?
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KWH
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alexey.tal
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Re: What are the units of MAGMOM?
Dear KWH,
The units of MAGMOM are Bohr magneton \(\mu_B\). The value reported in the OUTCAR for the magnetic moment is also in \(\mu_B\).
For noncolinear calculations, the values for MAGMOM are provided for all three components. The orbital moments can also be written out to OUTCAR if you set LORBMOM.
Best,
Alexey
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KWH
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Re: What are the units of MAGMOM?
Thank you for your reply. I am still unsure of the proper choice for magmom. Is it based solely on unpaired spins or is it the spin plus orbital angular momentum (sum of l+2s). That is, if I have one unpaired electron in an s orbital magmom = 1, but what is it for an unpaired electron in a p orbital?