Dear Lezama
To make EAM potential as addressed in J Cai's paper, parameters are
different for the case of between pure and alloy system.
In my case, for example, f_e (scaling constant used in electron density
function) is 1.0 for pure Al and Cu, but 0.383372113 and 0.485336561 for
alloy Al and Cu, respectively. Therefore, rho_e (host electron density at
equilibrium) also should be changed.
Did you consider this?
Sincerely yours,
Sang-Pil Kim
Hi Sang-Pil
Thanks for your answer!
Yes, I did consider this, at the end that is how I
reached the conclusion that the parameters in the
embedding function might be a little different. As I understand fe
acts as a scaling factor and
cancels out when trying the single elements in both alloy or single
element format (because of rho-e), giving the exact same results for the
cohesive energy in both cases, but not the right published value for Al,
Cu or AlCu. Did you generate this potentials?
Anybody had this problem before?
thanks
Juan Lezama