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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