[Ifeffit] atoms and the alloys

Mauro Rovezzi mauro.rovezzi at esrf.fr
Sun Nov 13 16:19:11 CST 2005

Hi to all,

I have noticed that Atoms fails to generate a correct "feff.inp" file
in the case of alloys. For example, let's take the Ni_xCu_{1-x},
x=0.5, an fcc substitutional. If I put Ni as central atom and give 0.5
occupancy on the shared Cu-Ni site (0,0,0.5) the result is a normal Ni
fcc without Cu.

At the moment I modify my feff.inp by hand to simulate alloys, but
maybe I'm just not using Atoms properly. If this is the case, it could
be useful to insert your answer in the FAQ.


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