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1

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.

Steve

2

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.

Xiaowang