[DFTB-Plus-User] bulk antiferromagnetic Fe2O3 calculation

Bálint Aradi aradi at uni-bremen.de
Thu Mar 17 09:00:59 CET 2016

Dear Kanchan,

> I expect to see that in the detailed.out, the Atom populations for up and
> down spin channels should be different depending on the magnetic moment of
> Fe atoms.
> But I get the same populations of up and down spin for the Fe atoms even
> with SpinPerAtom.

SpinPerAtom gives the initial spin configuration. There is no option to
keep that occupation during the SCC cycles, as the atomic occupations
are derived from the molecular orbitals, which are occupied in energy order.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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