Please post to the list, not to me.

Assuming you have setup your problem the
same way for using both files …

a) you have the same mixture of Fe and Zr atoms
b) the atom types (1.2) correspond to the way

you defined the pair_coeff command and assigned

elements from the 2 different potential files

to the atom types

then I don’t see why a FeZr file should give different
results from a ZrFe file.

I’ve CCd Xiaowang who created the EAM database tool to see if
he agrees.


Hi, Shrivastava,

If you are referring to the dummy lattice constant and elemental structure that LAMMPS is going to ignore, then I think that you are ok. It will have a problem only when you get different results using FeZr.set and ZrFe.set.