[EXTERNAL] RE: a set of FePt Tersoff potential parameters

Hi Hao Dong,

Please keep the reply in the mail list, thanks.

You might want to check your cutoffs. Also, for Tersoff-type potentials there is no easy way to distinguish fcc from bcc other than manipulating the cutoff. Fcc has 12 NN at ~0.707a_fcc and bcc has 8 NN at ~0.866a_bcc, where a_fcc and a_bcc are lattice constants. If you extend cutoffs a little longer to include 2NN of bcc, you will get a lower energy.

About the parameters, A-B-C indicates center A atom bonded to B atom, and this A-B bond is affected by C atom. In this sense, Fe-Fe-Pt should be the same as Fe-Fe-Fe.