[XtalOpt-devel] Two types of atoms of the same Z possible?

[David Lonie]

On Mon, May 13, 2013 at 5:37 PM, Cohen, Ron <rcohen at carnegiescience.edu> wrote:
> I would like to have Fe up and Fe down magnetic ions, types Fe1 and
> Fe2, but when I try to type Fe1 2 for example in the composition
> xtalopt it doesn't know how to interpret. Is there a way to have 2
> types of Fe atoms? Thanks!

Not really, but depending on the code you're using you can "fake" it.
With VASP, it's possible to specify the second iron as some other
element but use an iron pseudopotential in the calculation. If the
code you're using allows explicit specification of the
pseudopotential, you may be able to do something similar.

Hope this helps,

Dave