[Wien] Magnetic dipole term and Orbital polarization

[Peter Blaha]

The moments of case.scfdmup come only from the selected electrons, eg. the d-orbitals.

The total moments in the case.scf file include all states, and certainly s and p states
have a (small) contribution.

PS: And of course you have to have good convergence, otherwise the mixed density is
different from the "new" density.

> *My second question: I use orbital polarization to calculate orbital moments
> but I have noticed that the spin magnetic moments indicated in the file
> case.scfdmup is different from those in the case.scf file used by the
> program "Analysis".
> I didn't find where this small difference comes from?
>
> Thank you for the help,
>
> Florian Gimbert
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> Wien at zeus.theochem.tuwien.ac.at
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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