Phonon and related calculations using CASTEP

Keith Refson, STFC Rutherford Appleton Laboratory

June 26, 2013
Copyright  Science and Technology Facilities Council, 2009
Contents
List of Figures
1 Introduction
 1.1 Theory of Lattice Dynamics
 1.2 Prerequisites
2 Running phonon calculations
 2.1 A DFPT phonon calculation at the Γ-point
 2.2 Raman activity calculations
 2.3 Dispersion and density of states
 2.4 Finite Displacement
 2.5 Finite Displacement/Supercell
 2.6 Dielectric properties
 2.7 Thermodynamic properties
 2.8 Convergence
3 Plotting and analysis tools
 3.1 dos.pl
 3.2 dispersion.pl
 3.3 mode_follow
 3.4 phonons
4 Running Large Calculations
 4.1 Parallel execution
 4.2 Checkpointing and Restarting
5 Advanced Topics
 5.1 Molecular vibrational calculations
 5.2 Isotopic substitution calculations
 5.3 Constrained lattice dynamics
6 Keyword Reference
 6.1 CELL file keywords
 6.2 PARAM file keywords
Bibliography