sutton-Chen

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1

Hi All,

I am trying to study Cu with Sutton Chen potential and am using LAMMPS.

From previous posts on Sutton-Chen on the lammps-user list, Dr.Plimpton had mentioned " EAM potential files that were created using the Sutton-Chen formalism". I was trying to implement that.

The terms of Sutton Chen potential was compared with the EAM potential(see image(2).jpg). To generate the data for the electron density, charge density and the embedding function for using pair_style eam & pair_coeff, i used :
density =power((a/r),m);
charge density = sqrt((1/(27.20.529))reijpower((a/r),n));
embedding function= (-1)ceij*sqrt§;

And this input data was used to run the code (attached- in.eam.txt). The data generated temperature & volume values quite large for Cu at room temperature. Any information on what i was doing wrong will really help.

Otherwise, please do let me know if there are other ways to implement Sutton Chen potential in LAMMPS.

Thanks,

V M

in.eam.txt (712 Bytes)

Image (2).jpg

Cu_lmp_data.eam (12 KB)

2

All the info about the format of EAM potential files is listed
on the EAM doc page. From an existing EAM Cu file you
could plot the various functionals (pair, embedding term, etc)
that are included in the potential file, versus your derived values
and see if they are reasonably close. If not, then you could
have messed up units or something else. You can go to
papers where EAM potentials were derived and see how they
did it for the Cu files included in LAMMPS.

Steve