Dear all
My simulation is including carbon nano tube(CNT) and silicon plate. I want to use Airebo potential for c/c interactions and Tersoff potential for si/si and si/c interactions. As the manual of the lammps has mentioned that for this kind of potential we must use SiC.tersoff.custom file to prevent the Tersoff potential from computing c/c interactions, I looked for this file but I could’nt find it.
Please help and send SiC.tersoff.custom file to me if you have it.
Thanks alot
Dear all
My simulation is including carbon nano tube(CNT) and silicon plate. I want
to use Airebo potential for c/c interactions and Tersoff potential for si/si
and si/c interactions. As the manual of the lammps has mentioned that for
this kind of potential we must use SiC.tersoff.custom file to prevent the
Tersoff potential from computing c/c interactions, I looked for this file
but I could'nt find it.
please be aware that this is an inconsistent model with respect to the
manybody terms and while technically possible, generally a bad idea.
if you don't know how to customize the potential file for your needs,
then you should take it as a hint, that this may be something you
should not do.
axel.
Si.tersoff.custom means you have to create and provide
the modified file. It’s not included with LAMMPS.
Steve