Making Iron oxides molecules


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,

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

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.


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