Dear everyone,

I need to slightly modify Auu3.eam potential file which is in the LAMMPS potential folder. But I encountered one problem. Could you please help me?

According to the original paper PRB 33 (1986) 7983, for pure Au materials, the effective charge Z(r)=11*(1+0.1269*r*r)*exp(-1.4475*r), then the pair repulsion potential is given by phi(r)=Z(r)*Z(r)/r. But according to the doc page of pair_style eam command, it says that pair potential term is calculated via the formula r*phi=27.2 * 0.529 * Zi * Zj, i.e. phi(r)=27.2*0.529*79*79/r for pure Au. Can anybody please tell me that whether these two methods are consistent with each other in calculating phi and why is that?

Thanks very much!

Best Regards

Liu