Dear all lammps users
as the pair wise pair interaction energy phi(eV) is given as a function of r_ij(Angstroms).
But in lammps The units for the effective charge Z are “atomic charge” or sqrt(Hartree * Bohr−radii) as given in manual. and the unit is eV-Angstroms. As per the manual
For 2 interacting atoms i,j this is used by LAMMPS to compute the pair potential term in the EAM energy expression as rphi, in units of eV−Angstroms, via the formula
rphi = 27.2 * 0.529 * Zi * Zj
As in the first line its written as sqrt(Hartree * Bohr-radii), where as in the second line it’s simply multiplied r*phi.
I just wanted to know what exactly LAMMPS required for the pair wise interaction eneergy term for EAM potential file. I am having phi(eV) vs r_ij(Angstroms) curve as an input. In that what conversion is required to get the effective charge Z (eV-ngstroms). If any one can tell me I’ll be thankful to them.