I want to make my own EAM potential file for FeNi alloy. After read the pair_eam.cpp and the website
http://ceaspub.eas.asu.edu/cms/potentials/main/main.htm, I think the format of setfl file may be like this
Line 1 ~ 3 : comments
Line 4 : ntypes
Line 5 : nrho drho nr dr rcutoff
Line 6 : ielem(i) amass(i) blat(i) lat(i)
Line 7 : embedding function
Line z : electron density
Line x : ielem(j) amass(j) blat(j) lat(j)
Line x+1 : embedding function
Line y : electron density
Line p1 : pair potential between type1 and type1
Line p2 : pair potential between type2 and type1
Line p3 : pair potential between type2 and type 2
My question is what is the units of embedding function, is it ev?
In the pair potential, p = pair(r)*r, what is the units of pair(r) and r, is it ev and angstroms?
Does anyone know where can find more information about the format of setfl type file ?
Thanks very much!