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Contents
OpenPhonon: an open source computer code for lattice-dynamical calculations
Alessandro Mirone
and Matteo d'Astuto
1
November 17, 2003
Contents
Introduction
Basic concept of lattice dynamics
Treatment of the Coulomb long-range interaction
Reciprocal space summation for Coulomb interactions
Real-space summation of the Coulomb gaussian tail
Screening
Files structure and use of OpenPhonon
Structure definition
Definition of Potentials and eigenvectors calculations
Dipolar Fluctuation Model with tensorial force constants
Jahn-Teller tensorial force constants
Use of an arbitrary screening function for Coulomb interactions
Scattering intensity
Calculation of the partial phonon density of state (PDOS)
3D rendering
Structure rendering
EigenModes rendering
Users Notes for ESRF and precompiled version
Installation
Bibliography
About this document ...
Alessandro Mirone 2003-11-17
and Matteo d'Astuto1