Dear LAMMPS users
I want to mix two different eam/alloy potential parameter sets for my system, FeNi alloy.
However, it doens’t work when I run the input script as below,
pair_style eam/alloy
pair_coeff 1 1 FeNi_1.eam.alloy Fe Ni
pair_coeff 2 2 FeNi_1.eam.alloy Fe Ni
pair_coeff 1 2 FeNi_2.eam.alloy Fe Ni
where 1 and 2 denote Fe and Ni atoms.
I realized that 1st and 2nd argument of pair_coeff must be * * but I still want to know other alternative methods to use these parameter sets together.
How can I use two different eam/alloy potential parameter sets together?
Kind regards,
Woo Cheol Jeon
Dear LAMMPS users
I want to mix two different eam/alloy potential parameter sets for my
system, FeNi alloy.
However, it doens't work when I run the input script as below,
pair_style eam/alloy
pair_coeff 1 1 FeNi_1.eam.alloy Fe Ni
pair_coeff 2 2 FeNi_1.eam.alloy Fe Ni
pair_coeff 1 2 FeNi_2.eam.alloy Fe Ni
where 1 and 2 denote Fe and Ni atoms.
I realized that 1st and 2nd argument of pair_coeff must be * * but I still
want to know other alternative methods to use these parameter sets together.
How can I use two different eam/alloy potential parameter sets together?
two comments:
1) EAM interactions are only in part a pairwise potential. thus if
those files are not identical in the per-atom contributions, you
cannot mix them (as in: it is conceptually impossible).
2) there is no way to have LAMMPS automatically merge such potentials,
you will have to generate a custom potential file.
axel.
Dear Alex Kolhmeyer
Thank you for your kind answer.
I will try to generate my custom potential file…
Kind regards,
Woo Cheol Jeon