Making Iron oxides molecules

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#1

Hey,

I want to work with Iron oxides with EAM potentials (Zhou and.Wadley version)

The problem is that I don’t know if I arrange atoms in their right positions (FeO or Fe3O4 for instance) they would move as molecules or as individual atoms.
I figured I should define them as molecules as some data files with other codes (such as Moltemplate).
But I don’t know how I can make these files using EAM potentials.
Or maybe there are some other ways?

Your kind helps are really appreciated,
Soheil

PS. I have EAM potential files for Fe-Fe, Fe-O and O-O.

#2

Creating a input geometry for atoms is
a separate problem from using an EAM potential.
If the potential is valid for your system (mixture
of Fe and O), then you can use it with
any geometry.

Steve

#3



Thank you Steve. I made the atomic positions and now using eam potential, it’s working.


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