Dear lammps-mates
I want to model Iron oxide systems.
I made input position file with two atom types (Fe:1 and O:2).
And, I made EAM files for Fe-Fe, O-O and Fe-O (let’s say: Fe.eam, O.eam and FeO.eam).
But now I’m confused how I should use potential files in lammps.
About pair_style I think I should use “eam/alloy” (?)
But how I can tell lammps, which eam file it should use for each pair of atoms?
If I should remake the eam files in a new version, please advise me.
Thank you in advance,
Soheil
PS. I checked the manual, but I couldn’t figure it out.
Dear lammps-mates
I want to model Iron oxide systems.
I made input position file with two atom types (Fe:1 and O:2).
And, I made EAM files for Fe-Fe, O-O and Fe-O (let's say: Fe.eam, O.eam and
FeO.eam).
But now I'm confused how I should use potential files in lammps.
About pair_style I think I should use "eam/alloy" (?)
But how I can tell lammps, which eam file it should use for each pair of
atoms?
there has to be only one file which is specified with the pair_coeff
command. for manybody potentials of this kind you cannot specify
potentials parameters on a pair-by-pair basis at all, but have to use
the:
pair_coeff * * potential.file A B A
notation, where the labels A, B indicate how elements A and B in the
potential file are mapped to atom types 1 (=A), 2 (=B), and 3 (=A),
respectively.
axel.
If I should remake the eam files in a new version, please advise me.
Thank you in advance,
Soheil
PS. I checked the manual, but I couldn't figure it out.
please look again. the manual is very specific about this.
axel.