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Introduction

This text is a users manual meant to explain the use of the lattice dynamicals calculation package OpenPhonon. It is by no means an introduction to lattice dynamics, which is well described on references[1,2,3]. Nevertheless, a brief introduction is given in the next section in order to state exactly what kind of calculations the present program can perform. A primary goal of this package is to offer a completely open source code, allowing all the people interested in lattice dynamical calculations to use it and adapt it to the needs of their research. In particular this program is born in order to prepare and interpret inelastic x-ray scattering experiment (IXS), therefore its main new feature is the calculation of IXS intensities from the dynamical structure factor obtained from lattice dynamical calculations. This has been implemented using the DABAX data base for atomic form factors compiled at the ESRF. But the programs could be adapted in order to calculate the response function for other kinds of experiments as inelastic neutron and Raman scattering, nuclear quadrupole resonance etc...

The code is written in Python using its numerialc library NumPy. In order to use the program just a very basic knowledge of the language is required. One-half-a-day tutorial is available at www.python.org.


next up previous contents
Next: Basic concept of lattice Up: OpenPhonon: an open source Previous: Contents   Contents
Alessandro Mirone 2003-11-17