Question about units of "total atomic spins"
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Hi. Not sure where to ask this, but in the SCFOUT.log file there is a section at the end titled "TOTAL ATOMIC SPINS " and it shows the spin on each ionic site; I'm curious if these are in units of the Bohr magneton by any chance? And how are they calculated inside Crystal (roughly)? Thanks, Chris.
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Hi,
If I am not mistaken, "total atomic spins" are indeed reported in units of the Bohr magneton and are obtained from a Mulliken partitioning of the spin density (i.e. difference between the electron density of spin-up and spin-down electrons).
Cheers,
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Hi Alessandro, thanks for the info! Much appreciated, Chris.
