|From:||Ray Shan <rshan@...1795...>|
|Date:||Tue, 19 Dec 2017 22:56:57 +0000|
You are only looking at the pair term from the EAM potential, but EAM in fact includes another 3-body term called the “embedding” term.
Just several lines above the snippet of code you pasted, the code first calculates the embedding density (rho) for each of the atoms (I-J loop), then calculates the embedding energy (phi) using an I-loop. Then the variable phi is reused to calculate the pair potential in the next I-J loop (the snippet you pasted). By looking only at the second I-J loop, you are missing the embedding term.
The single() function only calculates the pair term, not including the 3-body embedding term.
On 12/19/17, 2:42 PM, "Xiao Jia" <xiaoj@...1508...> wrote: