External Utilities

AIRSS calls a number of external packages to perform specific tasks related to calculation and analysis. This page provides an overview of these packages.

spglib

An excellent library for finding and handling crystal symmetries, written in C by Atsushi Togo.

http://atztogo.github.io/spglib/

Note: This package is fetched and installed automatically.

cellsymm

This is a front-end to spglib, written by Michael Rutter.

http://www.tcm.phy.cam.ac.uk/sw/check2xsf/cellsym.tgz

Note: This package is fetched and installed automatically. It will be replaced by c2x in due course.

SYMMOL

This Fortran code symmetrises a group of atoms. It can be downloaded here.

T. Pilati and A. Forni, J. Appl. Cryst. 31, 503–504 (1998)
T. Pilati and A. Forni, J. Appl. Cryst. 33, 417 (2000)

Before compilation, a patch is applied to symmol.f.

Note: This package is fetched and installed automatically.

Castep

A high performance plane wave pseudopotential total energy code. It is written and maintained by the Castep Developers Group. The executable should be given the name castep. In other words, copy the default castep.mpi or castep.serial that is created after compiling Castep, and rename it to castep. This file should be placed in your path.

OPTADOS

Calculates high quality theoretical DOS, Projected-DOS, Joint-DOS, Optics and core-loss spectroscopy.

http://www.tcm.phy.cam.ac.uk/~ajm255/optados/index.html

Gulp (optional)

Structure prediction may be performed using a variety of empirical force fields, as implemented in Julian Gale’s powerful Gulp code.

http://gulp.curtin.edu.au/gulp/

LAMMPS (optional, not currently recommended)

Structural optimisation is not currently sufficiently stable in this MD focussed code.

http://lammps.sandia.gov/

pspot

This is a directory containing the default Castep xx_00PBE.usp(cc) pseudopotentials. In more recent versions of Castep the QC5 set of high-throughput potentials provide an alternative. These can be used for general searching, but tailored OTFG potentials are recommended for accurate results, and/or very high pressures. It is assumed that pspot is in your home directory. If not, set PSPOT_DIR appropriately.

qhull

Calculates the convex hulls.

http://www.qhull.org/

hull (optional)

Ken Clarkson’s convex hull code.

http://www.netlib.org/voronoi/hull.html

antiprism (optional)

http://www.antiprism.com/files/antiprism-0.24.1.tar.gz

R/Rscript

The statistical package R is used to visualise ternary convex hulls. The ternary.r scripts can be executed using Rscript. The ggtern packaged is required.

https://cran.r-project.org/ http://www.ggtern.com/

xmgrace

http://plasma-gate.weizmann.ac.il/Grace/

Xmgrace/Grace is useful for visualising results. .agr scripts are generated to facilitate this.

cif2cell

This handy python utility can convert from cif files to a variety of electronic structure codes, including Castep.

http://cif2cell.sourceforge.net/ http://www.sciencedirect.com/science/article/pii/S0010465511000336