Proper use of BNCH.ILP potential?

Hi Nicolas,
I checked your inputs file, you stuck problem is caused by the misuse of REBO potential.
In the original input file, you wrote:

pair_style hybrid/overlay rebo ilp/graphene/hbn 16.000000
pair_coeff * * rebo CH.airebo NULL C

pair_coeff * * ilp/graphene/hbn BNCH.ILP C C

In this case, there is no intralayer potential for the carbon atoms with type 1, if you allow the whole system to relax, you will get stuck simply because your force field is wrong. While if you set the force on type 1 to zero, then it’s fine.

To run the simulations correctly, the correct definition of the force field should be as follows:

pair_style hybrid/overlay rebo ilp/graphene/hbn 16.000000
pair_coeff * * rebo CH.airebo C C
pair_coeff * * ilp/graphene/hbn BNCH.ILP C C

I checked that it works, see the attached log file.

Best,
Wengen

log.lmp (7.03 KB)

Hi Wengen,

Thank you very much. Happy to hear the problem is not in your potential. Sorry having taken some of your time on this.

I understand my confusion. In the example file, it was put to NULL because, anyhow, those atoms are not supposed to move when in the substrate. That’s why it worked with the fix setforces flag, but not without.

Thanks again and I hope I won’t have to bother you again with this.

Regards,
Nicolas