2010-08-20 08:22:52 +08:00
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This folder contains examples of using LAMMPS COMB potential
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Created by Tzu-Ray Shan (UF, rayshan@ufl.edu), Apr 2010
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All examples contains:
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1. input script: in.comb.*
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2010-09-07 03:28:45 +08:00
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2. log file: log.lammps.*
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2010-08-31 04:20:28 +08:00
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3. structure file: data.* (for some examples)
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2010-08-20 08:22:52 +08:00
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2010-08-31 04:20:28 +08:00
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Note: there is also a F90 program, elastic.f90, which can be used to
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2010-08-20 08:22:52 +08:00
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generate elastic constants.
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Examples:
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1. in.comb.Si: Pure Si crystal, structure created by LAMMPS, qeq off
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2. in.comb.Si.elastic: Pure Si crystal, qeq off, calculates
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stress-strain, no out.*.cfg.
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3. in.comb.Cu: Pure Cu crystal, structure created by LAMMPS, qeq off
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4. in.comb.Cu2O.elastic: Cu2O crystal, qeq on, minimizes, then calculates
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elastic constants
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5. in.comb.HfO2: HfO2 polymorphs: Monoclinic HfO2 NVT @ 300K
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2012-01-28 08:23:16 +08:00
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6. in.comb.CuaS: Metallic Cu and amorphous silica interface, qeq on,
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five step NVE run
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