Geometry Optimisation with CASTEP
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  or ) if they do not have the
The aim of this guide is to answer three questions;
- What structures can be geometry optimised and what types of geometry optimisation are there?
- What are the basic inputs to a calculation and how are they set up?
- What are the possible outputs of a calculation and how should they be interpreted?
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.