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