[Wien] Spin-polarization in ELNES calculations

[David Holec]

Thanks Peter for your prompt response, this is very helpful and
clarifies my confusion ;-)

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


On 4 June 2013 14:16, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> 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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WWW:
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html