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[lammps-users] Fwd: Tersoff vs Vashishta potential
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[lammps-users] Fwd: Tersoff vs Vashishta potential


From: Zhen xu <zhen.xu111@...24...>
Date: Thu, 29 Jun 2017 20:40:53 +0100

Dear All,

I use Tersoff and Vashishta potentials which come with LAMMPS to describe interatomic interactions between Si and C. 

A box including SiC is equilibrated under PBCs at room temperature. while using Tersoff potential, everything is fine, however, when i use Vashishta potential, atoms start flying. The point is that i use "exactly the same script" (except for the potential function) for both simulations.

I have attached two snapshots which show the situation.

I wonder if anybody can tell me why this happens, and if there is any solution for it.

Kind regards,

Zhen

Attachment: Tersoff.jpg
Description: JPEG image

Attachment: Vashishta.jpg
Description: JPEG image