Hello everyone!

I have some questions about the well-known eam potential file Au_u3.eam (SM Foiles et al, PRB, 33, 7983 (1986)) in *potentials* package. Can anyone help me?

- I drew a picture of the effective charge function Z® versus distance r. And I think value of Z® is listed between line 104 and line 203 in Au_u3.eam potential file. I am confused with the value of Z® which ranges from 0 to 10.8. But according to FIG.1 of the original paper PRB, 33, 7983 (1986), Z® seems between 0 and 1. Is this due to the different units of Z®? My picture of Z® is shown below. Value of Z® is the Y axis and value of r is the X axis.
- I also want to get the pair potential term phi® through Z®. According to the doc page of pair_eam (http://lammps.sandia.gov/doc/pair_eam.html)..) Should I compute phi® like this: phi(i)=27.2
*0.529*Z(i)*Z(i)/r(i) and i=1,2,3, …, Nr, Nr is the number of tabulated values of Z® which is 500 in Au_u3.eam file. Two pictures of phi® versus distance r are shown below. I am not sure whether my calculation of phi® is correct. Value of phi® is the Y axis and value of r is the X axis.

Any help would be appreciated!

Best Regards

Liu