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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: Basic concept of lattice
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Alessandro Mirone
2003-11-17