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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. 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
6. in.comb.CuaS: Metallic Cu and amorphous silica interface, qeq on,
five step NVE run
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