I am relaxing (at 0K) a copper nanowire using potentials which are in setfile and funcfile formats. The wire is relaxing properly when i use setfile format but not with funcfile format…
If i understand the doc pages, funcfile should have the following terms
- embedding function F(rho)
<br> r*phi (pair potential term)<br>
- density function rho® .
Can anyone help me.
The format of the 2 files is documented in the pair_style eam doc page.
Other than that, you are on your own.