pair_coeff error on eam/alloy potential (Fe-Ni.eam.alloy)

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1

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

2

You get the 1st error b/c this syntax is wrong:

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

As the doc page says, you have to use * * for the types.

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”.

The 2nd error is self-explanatory. The file you are using,

which is not a LAMMPS file, doesn’t have Fe and Ni in them

where LAMMPS expects to read those strings. As it’s

not a LAMMPS file, you’re on your own. The doc

page explains what the format of an EAM file has to be.

Steve