Regarding screened potential

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1

Dear LAMMPS Experts



Regarding:

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Use of screened version of Tersoff / Erhart Albe Tersoff potential

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  • | - |


    Issue:

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    Changing cutoff function

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    Query:

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    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

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LAMMPS Version: LAMMPS 64-bit 16Mar2018

2

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.

3

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