eam/alloy potential usage

Dear Lammps users,

I want to use eam/alloy potentials including Fe and Zr elements. Regarding the information on the Lammps page: ’ For style eam/alloy, potential values are read from a file that is in the DYNAMO multi-element setfl format, except that element names (Ni, Cu, etc) are added to one of the lines in the file. ', I wrote that

#EAM potential
pair_style eam/alloy
pair_coeff * * Fe.eam Zr.eam

However, when it starts to run, it always gives that :

‘ERROR: Incorrect args for pair coefficients (…/pair_eam.cpp:352)’

Do you know how it could be stated correctly in the input?

Thanks!

Regards,

Emel Gurbz

Dear Lammps users,

I want to use eam/alloy potentials including Fe and Zr elements. Regarding
the information on the Lammps page: ' For style eam/alloy, potential values
are read from a file that is in the DYNAMO multi-element setfl format,
except that element names (Ni, Cu, etc) are added to one of the lines in the
file. ', I wrote that

#EAM potential
pair_style eam/alloy
pair_coeff * * Fe.eam Zr.eam

However, when it starts to run, it always gives that :

'ERROR: Incorrect args for pair coefficients (../pair_eam.cpp:352)'

Do you know how it could be stated correctly in the input?

such potential files are always specified as a *single* file. that is
for eam/alloy you have to download or construct a single file with all
terms for Fe, Zr and the mixed terms.
the files you are using are for the pair style eam, not eam/alloy.

please see the folder tools/eam_database for a code and parameters to
build such mixed potential files for some selected elements.

axel.