[Wien] Constrained moment afm calculations

[Laurence Marks]

I suspect the reason nobody has responded is that they cannot think of a way
to do this in Wien2k, I assume that you want to specify M. I think the most
you can do if your moment is valence is afm, you cannot tell the system what
moment it has to have. For that I think you need an orbital method.l
On Feb 25, 2011 9:25 AM, "Fabio Bernardini" <fabio.bernardini at dsf.unica.it>
wrote:
> Dear all
>
> I would like to perform magnetic moment constrained calculations for AFM
> ordering
> that is I would like to force the magnetic moment of atoms on sublattice
> Up to be +M
> and those on sublattice Dn to be -M. Since runafm_lapw runs first the UP
> case and than copies it in the
> DOWN one I guess it would be possible to modify the script in
> runafm_lapw to get constrain in the UP
> calculations.
> Can someone give me hints on what to add to runafm_lapw to get correctly
> the constraint ?
>
> Thanks you
> F. Bernardini
>
> --
> Fabio Bernardini
> ADDRESS :
> Dipartimento di Fisica
> Universita' di Cagliari,
> Cittadella Universitaria
> S.P. Monserrato-Sestu Km 0.700
> I-09042 MONSERRATO (CA), Italy
> Cod. Fis.: 80019600925 |
> P. IVA : 00443370929 |
>
> fax +39 070 510171
> e-mail: fabio.bernardini at dsf.unica.it
>
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