[lammps-users] Regarding EAM potential file format

Dear Lammps Users,

I am Anupriya Agrawal, a graduate student in Materials Science and Engineering Department at The Ohio State University.

I am trying to create Beryllium EAM potential file which can be read in Lammps. I am using the funcfl format as given at this site.


I am not sure though of the embedding function range. I try and explain my confusion as below.

Let us say my embedding function is F which is function of rho, where rho is summation of the electron density contribution from the nearest neighbors. Nrho and Drho (number of points and the increment of the electron density respectively) are defined in the file but neither initial nor final value of rho is defined, in which case it is impossible to have one to one correlation.

My question is what is the range of the rho for which embedding function is defined in the potential file.


The doc page for pair_style eam describes the format of an EAM funcfl format.
The header has Nrho, drho defined as 2 params. I think the range
of rho allowed for F() is simply 0 to Nrho*drho.