Contents

1 Introduction
 1.1 Theory of Lattice Dynamics
 1.2 Prerequisites
  1.2.1 Geometry Optimisation
  1.2.2 Use of Symmetry
2 Running phonon calculations
 2.1 A DFPT phonon calculation at the Γ-point
  2.1.1 Input files
  2.1.2 Reading the output
 2.2 Raman activity calculations
 2.3 Dispersion and density of states
  2.3.1 Setting up an interpolation calculation
  2.3.2 Continuation
  2.3.3 Control of interpolation scheme
  2.3.4 Acoustic Sum Rule correction
 2.4 Finite Displacement
 2.5 Finite Displacement/Supercell
 2.6 Dielectric properties
 2.7 Thermodynamic properties
 2.8 Convergence
  2.8.1 Convergence of DFPT solver
  2.8.2 Convergence of finite displacement forces
  2.8.3 Convergence of Interpolation and Supercell
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