Hands-on guide for breeding structures using GULP

Scott M. Woodley 

Davy Faraday Reseach Laboratory (DFRL), KLB, Gower Street, London WC1E6BT, United Kingdom

Abstract

General Utilities Lattice Program, GULP, is a program for performing a variety of types of simulation on materials using boundary conditions of 0-D (molecules and clusters), 1-D (polymers), 2-D (surfaces, slabs and grain boundaries), or 3-D (periodic solids). The focus of the code is on analytical solutions, through the use of lattice dynamics, where possible, rather than on molecular dynamics. A variety of force fields can be used within GULP spanning the shell model for ionic materials, molecular mechanics for organic systems, the embedded atom model for metals and the reactive REBO potential for hydrocarbons. Analytic derivatives are included up to at least second order for most force fields, and to third order for many.

Here I will briefly explain the methodology implemented within the evolutionary module of GULP and show example input files when GULP is used to predict the atomic structures adopted by dense or microporous, ionic compounds.

The latest version of the code and scientific details about GULP can be found at https://www.ivec.org/gulp.

 

Related papers
  1. In search of key structures (not global minima)

Presentation: Invited at E-MRS Fall Meeting 2007, Genetic algorithms for beginners, by Scott M. Woodley
See On-line Journal of E-MRS Fall Meeting 2007

Submitted: 2007-08-03 16:09
Revised:   2009-06-07 00:44