Regarding screened potential

Mohit_Sharma · November 7, 2018, 5:13am

Dear LAMMPS Experts

Regarding:

Use of screened version of Tersoff / Erhart Albe Tersoff potential

Issue:

Changing cutoff function

Query:

What I understood from theory for screened version potential, that smooth cutoff function, as well as the cutoff radius, is different from conventional.

How can one change the cutoff function? Do one have to make/edit pair_style?

Kindly point me to right direction

LAMMPS Version: LAMMPS 64-bit 16Mar2018

Stefan_Paquay · November 7, 2018, 3:59pm

You would have to implement your own pair style I think. It is not that hard if you know C++, see the guide here: https://lammps.sandia.gov/doc/Modify.html
Probably it makes the most sense to copy-paste the original Tersoff pair_style, rename it and modify it.

Mohit_Sharma · November 8, 2018, 7:06am

Dear Stefan, Thank you for the tip, I will try to modify tersoff pair_style.

Regarding:	Use of screened version of Tersoff / Erhart Albe Tersoff potential
Issue:	Changing cutoff function
Query:	What I understood from theory for screened version potential, that smooth cutoff function, as well as the cutoff radius, is different from conventional. How can one change the cutoff function? Do one have to make/edit pair_style? Kindly point me to right direction