system validation

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1

Dear Lammps users,

May I ask please, if I want to validate that the structure and the interatomic potential I used are a good representative for an original system, can I relax the box at zero kelvin and see if the properties of the box (lattice constant - density ) are still the within the experimental range or should I equilibrate the system with a convenient method and check the properties of the system?

Thank you

2

You can do both. Verifying a potential is “valid” is a broad topic.

For the former (relax, lattice const) see the examples/ELASTIC

dirs which illustrate how to do this for a crystal.

Steve

3

Thank you very much Steve for your help.
May I ask please what program can open .mod files in the Elastic directory?

Regards
Meral