Question about units of "total atomic spins"

[CaesarSalad]

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.

[aerba]

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,

[CaesarSalad]

Hi Alessandro, thanks for the info! Much appreciated, Chris.