This folder contains examples of using LAMMPS COMB potential

Created by Tzu-Ray Shan (UF, rayshan@ufl.edu), Apr 2010

All examples contains:

1. input script: in.comb.*
2. log file: log.lammps.* (the HfO2 example does not include a log file)
3. structure file: data.* (for some examples)

Note: there is also a F90 program, elastic.f90, which can be used to generate elastic constants.

Examples:

1. in.comb.Si: Pure Si crystal, structure created by LAMMPS, qeq off
2. in.comb.Si.elastic: Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg.
3. in.comb.Cu: Pure Cu crystal, structure created by LAMMPS, qeq off
4. in.comb.Cu2O.elastic: Cu2O crystal, qeq on, minimizes, then calculates elastic constants
5. in.comb.HfO2: HfO2 polymorphs: Monoclinic HfO2 NVT @ 300K