forked from lijiext/lammps
d45cca6714 | ||
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.. | ||
README | ||
data.Cu2O | ||
data.CuaS | ||
data.c-HfO2 | ||
data.comb3-OHCCu | ||
data.m-HfO2 | ||
data.t-HfO2 | ||
elastic.f90 | ||
ffield.comb | ||
ffield.comb3 | ||
in.comb.Cu | ||
in.comb.Cu2O.elastic | ||
in.comb.HfO2 | ||
in.comb.Si | ||
in.comb.Si.elastic | ||
in.comb3 | ||
lib.comb3 | ||
log.comb.Cu.1Feb14.linux.1 | ||
log.comb.Cu.1Feb14.linux.4 | ||
log.comb.Cu2O.elastic.1Feb14.linux.1 | ||
log.comb.Cu2O.elastic.1Feb14.linux.4 | ||
log.comb.HfO2.1Feb14.linux.1 | ||
log.comb.HfO2.1Feb14.linux.4 | ||
log.comb.Si.1Feb14.linux.1 | ||
log.comb.Si.1Feb14.linux.4 | ||
log.comb.Si.elastic.1Feb14.linux.1 | ||
log.comb.Si.elastic.1Feb14.linux.4 | ||
log.comb3.1Feb14.linux.1 | ||
log.comb3.1Feb14.linux.4 |
README
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