README.txt
7c200a5fde06lammm-master

README.txt
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			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.*
			3. output cfg file: out.*.cfg (use with AtomEye)
			4. some examples include a structure file data.*

			Note: thse 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