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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