Introduction

The aim of this tutorial is to help you getting started with CPMD by walking you through a few simple calculations and typical scenarios. The first part of this tutorial introduces the format of CPMD input files and the relevant parts of the resulting output files. The remainder will provide you with some examples of CPMD applications. This will allow you to practice running CPMD calculations successfully for some simple exemplary scenarios and at the same time explore the strengths and limitations of the Car-Parrinello MD approach for single molecules and small bulk systems. Explanation of the theoretical background is limited to the absolute minimum, some references to the relevant sections in the theory part (part IV) of this manual, but to take full advantage of the examples presented here, you are referred to the introductory literature listed in section 1.7 and the original literature references for the individual methods in section 1.8.