lammps/examples/comb
sjplimp 7571a9ff26 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4718 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-09-06 20:15:25 +00:00
..
README git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4712 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-09-06 19:28:45 +00:00
data.Cu2O git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4536 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-08-20 00:22:52 +00:00
data.c-HfO2 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4626 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-08-30 20:20:28 +00:00
data.m-HfO2 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4626 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-08-30 20:20:28 +00:00
data.t-HfO2 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4626 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-08-30 20:20:28 +00:00
elastic.f90 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4536 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-08-20 00:22:52 +00:00
ffield.comb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4626 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-08-30 20:20:28 +00:00
in.comb.Cu git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4705 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-09-06 17:47:42 +00:00
in.comb.Cu2O.elastic git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4705 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-09-06 17:47:42 +00:00
in.comb.HfO2 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4705 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-09-06 17:47:42 +00:00
in.comb.Si git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4705 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-09-06 17:47:42 +00:00
in.comb.Si.elastic git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4627 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-08-30 20:47:47 +00:00
log.comb.Cu.10Sep10.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4713 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-09-06 19:28:56 +00:00
log.comb.Cu.10Sep10.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4713 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-09-06 19:28:56 +00:00
log.comb.Cu2O.elastic.10Sep10.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4713 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-09-06 19:28:56 +00:00
log.comb.Cu2O.elastic.10Sep10.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4713 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-09-06 19:28:56 +00:00
log.comb.Si.10Sep10.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4713 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-09-06 19:28:56 +00:00
log.comb.Si.10Sep10.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4713 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-09-06 19:28:56 +00:00
log.comb.Si.elastic.10Sep10.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4713 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-09-06 19:28:56 +00:00
log.comb.Si.elastic.10Sep10.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4713 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2010-09-06 19:28:56 +00:00

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