pair_eam.cpp related issue

LAMMPS LAMMPS Mailing List Mirror
1

Dear LAMMPS User,

Consider a case of two different eam potential of atom type A and B, As can be write in LAMMPS as

pair_style eam
pair_coeff 1 1 A.eam
pair_coeff 2 2 B.eam

I was trying to get the details how the LAMMPS calculates pairwise-interaction, i.e., z(r)=r*phi for atom A and B internally.i.e.

z2r[n][m]=27.20.529zri*zrj

In the case of 1,2 interaction, Does the LAMMPS calculate like this (as I understand)?

z2r[2][1]=27.20.529zr(A)*zr(B) for generating the interpolation array set.

Thanks for any comments.
Vijay

|

  • |

Treat yourself at a restaurant, spa, resort and much more with Rediff Deal ho jaye!

2

yes, something like that- I don’t remember the details myself, but you can see alll
the details in src/pair_eam.cpp.

Steve