Dear Dr. Plimpton,
I am a veteran user of dynamo and have a few questions on lammps2005.
I am trying to simulate an eam binary alloy using lammps. I already
have three files;
File 1-funcfl(1) has 500 values of F(rho), phi® for 11 pair, and
rho®
File 2-funcfl(2) has 500 values of F(rho), phi® for 22 pair, and
rho®
File 3-funcfl(3) has 500 values of F(rho), phi® for 12 pair, and
rho®
What pair_coef should I use in my input script file? I understand that
you are building the two body pair potential through zi and zj like
the original dynamo. I want to directly read the two body pair
potential and am thinking of modifying the lammps right before
“z2r[i][j][m] = zrtmp[ijtype][m]*r” as done below. Am I on the right
track?
ijtyp=i*j;
if(ijtyp.eq.1)then
ijtype=1
eleif(ijtyp.eq.4)then
ijtype=2
elseif(ijtyp.eq.2)then
ijtype=3
r = (m-1)*dr
z2r[i][j][m] = zrtmp[ijtype][m]*r;
Thank you so much for your help.
Majid Karimi
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