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