Conversion of setfl format to funcfl format of EAM pot. file

Hello Lammps users,

I am trying to convert the setfl format of beryllium EAM alloy potential to funcfl format. setfl format consist of r*phi terms directly. However funcfl format consists of effective charge.

The conversion formulation:
r*phi = 27.2 * 0.529 * Zi * Zj
where 1 Hartree = 27.2 eV and 1 Bohr = 0.529 Angstroms.

To convert into funcfl format,

Z = sqrt [r*phi/(27.2*0.529)] is required.

However r*phi terms in setfl format consists of -ve terms. 
The square root of them will turnout to be complex number.

How shall i proceed then? Shall I consider r*phi values as 
positive number? Kindly suggest some way.

I don’t know. You’ll have to study how LAMMPS does the conversion internally.

I’ll also note that you can use alloy files to run a single-element system,

so in that sense there is no need to do the conversion.

Steve