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Contents
Index
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.
Subsections
Costas Bekas
2008-09-04