Usage of tersoff on SiO2

Dear LAMMPS users,

I would like to use tersoff potential on SiO2. Manual of lammps shows that the usage as follows:

pair_style tersoff
pair_coeff * * Si.tersoff Si
pair_coeff * * SiC.tersoff Si C Si

However, when I use it, lammps give me error for the pair_coeff lines.


What error for what line with what lammps version?
Axel

Dear Axel,

Thank you very much. I received following error message:

ERROR: Incorrect args for pair coefficients (src/MANYBODY/pair_tersoff.cpp:299)
Last command: pair_coeff * * Si.tersoff Si

Best regards

Mijiddorj

If that is for an SiO2 system withe two atom types, then lammps is correct and your input is wrong.

Please reread the documentation to understand why. That is what it is for.

Axel

Thank you for the clarification.

I used the tersoff as follows:

pair_style tersoff
pair_coeff * * SiO.tersoff Si O

The run was succeeded. However, the coordinates in dump file are appeared similar in every steps.
I thought that I made a mistake usage of tersoff. Can you explain it to me?

Best regards,

Mijiddorj

No. I don’t know how to read minds or how to debug input decks on other people’s computers.
You have to ask smarter questions and provide sufficient relevant information and people might be able to help. But not like this.
Axel

Okay. Thanks your generous mind. :slight_smile: