[Wien] Spin-polarization in ELNES calculations

[Peter Blaha]

You just have to run it for spin-up AND dn and sum up the results.

It has nothing to do whether you set "N" as non-magnetic or not, only 
the final scf-results are important and also the N-p DOS could be 
(slightly) different for spin-up and dn.

PS: ELNES does not know about spin-orbit coupling and L2 vs. L3.

On 06/04/2013 12:30 PM, David Holec wrote:
> Dear Wien2k users,
>
> Could anyone please explain to me the role of spin in ELNES
> calculations? In particular, suppose I am trying to get ELNES of
> ferromagnetic or antiferromagnetic compounds consisting of two
> sublattices, one out of which is non-magnetic (CrN, in the
> initialisation phase I set up/dn spins on Cr, and no magnetic moment
> on N atoms). I am interested in both Cr L2,3 edge and N K edge.
>
> Many thanks in advance for your help,
> David
> --
> Dr. David Holec
> Dept. of Physical Metallurgy and Materials Testing
> Montanuniversität Leoben
> Franz-Josef-Strasse 18
> A-8700 Leoben
> Austria
> tel. +43-(0)3842-4024211
> fax. +43-(0)3842-4024202
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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