Hello,
I am trying to create nickel iron (NiFe) alloy using eam/alloy potential.
I found “Fe-Ni.eam.alloy” file from www site in eam doc.
When I run below input file, I got an error as “incorrect args for pair coefficients”.
I’ve tried “pair_coeff * * Fe-Ni.eam.alloy Fe Ni” instead of three lines in below input file, but it still shows error as “Inccorect element names in EAM potential file”.
Can anyone let me know how I should change pair_coeff commands?
units metal
dimension 3
boundary p p p
atom_style atomic
lattice custom 3.52 a1 1.0 0.0 0 a2 0.0 0.25 0.25 a3 0.0 0 0.5 basis 0.0 0.0 0.5
region
region region1 block 0.0 10 0.0 10 0.0 10
create_box 2 region1
create_atoms
create_atoms 2 region region1 basis 1 2
#nickel
mass 1 58.69
#iron
mass 2 55.845
group
group group1 region region1
group nickel type 1
group iron type 2
pair_style
pair_style eam/alloy
pair_coeff
pair_coeff 1 1 Fe-Ni.eam.alloy Ni Ni
pair_coeff 2 2 Fe-Ni.eam.alloy Fe Fe
pair_coeff 1 2 Fe-Ni.eam.alloy Fe Ni
velocity
velocity all create 300 12345
processing
thermo 0
timestep 0.00001
compute coord/atom
dump dump1 all atom 100 dump.nife
neighbor 1 bin
fix nve1 all nve
run 10000