<p>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</p>
<div class="gmail_quote">On Feb 25, 2011 9:25 AM, "Fabio Bernardini" <<a href="mailto:fabio.bernardini@dsf.unica.it">fabio.bernardini@dsf.unica.it</a>> wrote:<br type="attribution">> Dear all<br>> <br>
> I would like to perform magnetic moment constrained calculations for AFM <br>> ordering<br>> that is I would like to force the magnetic moment of atoms on sublattice <br>> Up to be +M<br>> and those on sublattice Dn to be -M. Since runafm_lapw runs first the UP <br>
> case and than copies it in the<br>> DOWN one I guess it would be possible to modify the script in <br>> runafm_lapw to get constrain in the UP<br>> calculations.<br>> Can someone give me hints on what to add to runafm_lapw to get correctly <br>
> the constraint ?<br>> <br>> Thanks you<br>> F. Bernardini<br>> <br>> -- <br>> Fabio Bernardini<br>> ADDRESS :<br>> Dipartimento di Fisica<br>> Universita' di Cagliari,<br>
> Cittadella Universitaria<br>> S.P. Monserrato-Sestu Km 0.700<br>> I-09042 MONSERRATO (CA), Italy<br>> Cod. Fis.: 80019600925 |<br>
> P. IVA : 00443370929 |<br>> <br>> fax +39 070 510171<br>> e-mail: <a href="mailto:fabio.bernardini@dsf.unica.it">fabio.bernardini@dsf.unica.it</a><br>> <br>
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