[lammps-users] modifying meam pair potential form

Dear Lammps users:
A modified meam potential has proposed for silicon (Modelling Simul. Mater. Sci. Eng. 17 (2009) 075008 (14pp)).In this paper,
the new pair potential has the following form(fortran expression)
-Ec * ( 1 + astar + gama*(astar4)exp(-lamda(astar2))/r ) * exp(-astar)
.So I’m trying to modify the original meam code,I have roughly browsed the source code .The code has been I’m interested have been found as follows:(in meam_setup_done.cpp)
if (r.gt.0.d0) then
erose = -Ec * (1 + astar + a3*(astar**3)/(r/re)) * exp(-astar)
endif
Is it enough for me to just modify these lines?

thanks in advance.

ChenJi
Material Science And Engineering Department
Xi’An Technological University
Xi’An,ShanXi Province,710032
P.R.C.

Hi, Ji,
Yeah, I think it is correct only rewriting the expression for Rose energy in 'meam_setup_done.F' for your purpose to recalculate the pair potential.

Best
Yi

limitworld wrote:

I'd ask Greg Wagner - gjwagne at sandia.gov

Steve

2010/1/12 limitworld <[email protected]...>: