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Geometry Optimisation with CASTEP

Chris Eames

This document is a basic introduction to the methodology of performing geometry optimisation calculations with the CASTEP program. It is not intended as a review of the ideas behind that methodology. Before approaching this guide the reader is strongly recommended to read a relevent review article (such as [1] or [2]) if they do not have the background knowledge.

The aim of this guide is to answer three questions;

We begin with a discussion of what occurs during a calculation and an outline of what the main considerations should be for the user. Some example calculations are presented at the end to show how it all fits together.