This file describes the contents of the tarballs and lists compatible versions 
of the software that they relate to.


electron-phonon-coupling.tar.gz
===============================

The tarball consists of a root directory containing subdirectories
corresponding to each grid of wave vectors used for the electron-phonon
coupling calculations. Each of these directories contains subdirectories
corresponding to the supercells required to calculate the electron-phonon
coupling constants at all wave vectors in the irreducible wedge of the
Brillouin zone. Each of these directories contains subdirectories called Equil, 
Forces, LTE, Bands, and BO_Mapping, the contents of which are described below:

- Equil

  Contains input and output files for a CASTEP dry run calculation with all 
  atoms occupying their equilibrium positions.

- Forces

  Contains subdirectories corresponding to the displacement of a given atom in
  a given Cartesian direction, each of which contains subdirectories
  corresponding to positive and negative displacements, each of which contains
  input and output files for a CASTEP single-point calculation.

- LTE

  Contains input and output files for an LTE calculation, which generates the
  eigenvalues and eigenvectors of the dynamical matrix at each wave vector
  commensurate with the supercell.

- Bands

  Contains input and output files for a CASTEP band structure calculation with
  all atoms occupying their equilibrium positions.

- BO_Mapping

  Contains input and output files for a CAESAR electron-phonon coupling
  calculation at each wave vector in the irreducible wedge of the Brillouin
  zone that is commensurate with the supercell.


lattice-dynamics.tar.gz
=======================

The tarball consists of a root directory containing subdirectories
corresponding to diamond and graphite. Each of these directories contains 
subdirectories corresponding to calculations performed using only diagonal 
supercells and non-diagonal supercells. Each of these directories contains 
subdirectories corresponding to the coarse grid of wave vectors used for the 
calculations. Each of these directories contains subdirectories corresponding
to the supercells required to calculate the dynamical matrix at all wave
vectors in the irreducible wedge of the Brillouin zone. Each of these
directories contains subdirectories called Equil, Forces, LTE, the contents of 
which are described below:

- Equil

  Contains input and output files for a CASTEP dry run calculation with all 
  atoms occupying their equilibrium positions.

- Forces

  Contains subdirectories corresponding to the displacement of a given atom in
  a given Cartesian direction, each of which contains subdirectories
  corresponding to positive and negative displacements, each of which contains
  input and output files for a CASTEP single-point calculation.

- LTE

  Contains input and output files for an LTE calculation, which generates the
  eigenvalues and eigenvectors of the dynamical matrix at each wave vector
  commensurate with the supercell.


Software versions
=================

- CASTEP input files are compatible with CASTEP version 8.0 and later.
  For information on how to obtain a copy of CASTEP visit:
    http://www.castep.org

- The LTE research code was originally written by Neil Drummond and has been
  modified by Jonathan Lloyd-Williams and Bartomeu Monserrat. For further
  information, email jhl50 at cam dot ac dot uk

- The CAESAR research code was written by Bartomeu Monserrat. For further
  information, email bm418 at cam dot ac dot uk