Inorganic Structure Prediction

Contents

Release 4.5, June 2000

Preface

Introduction

Who should use this book

How to find information

Using other Cerius2 books

Electronic information sources

Typographical conventions

1. Simulated annealing

Introduction

The Structure Solve method

Theory

General method of framework structure solution

The zeolite figure of merit

The Ionic Solids Figure of Merit

Implementation

Simulated annealing applied to the figure of merit

Methodology

Specifying the unit cell

Performing the simulated annealing procedure

Structure completion

Evaluating the results

2. Cation Locator menu card

Introduction

The algorithm

Methodology

Running a calculation

General methodology

Settings for the energy calculation

Setting energy calculation options for a simulation

Setting up and running the simulation

3. DLS menu card

Introduction

A note about the scope of this documentation

Overview

Design of the Cerius2 DLS user interface

DLS controls: initializing and running

DLS constraints

Load/save atom pair constraints

Fixed atom constraints

Unit cell parameters

Refinement options

Advanced features

DLS control panels

A. References