CASTEP

Overview

CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra.

Restrictions

The use of CASTEP is restricted to users who have signed the licence agreement with the CASTEP developers and have been added to the UNIX group castep. To ensure that you are member of this group before using the software use:

newgrp castep

Web Page

Official website

Versions

17.2

Information common to all flavours

Job Scripts

The following example is just one node with a run time of 24 hours.

#!/bin/bash -l
#SBATCH --partition=compute
#SBATCH --ntasks=28
#SBATCH --time=24:00:00
#SBATCH --account=replace_this_with_your_project_account_name
module purge
module load castep/17.2/flavournumber
newgrp castep
castep -n $SLURM_NTASKS inp.files

Use

module load castep/17.2/flavournumber

for a specific sub version where flavournumber might be 1, 2, etc.

Note that job scripts should contain the line:

newgrp castep

to ensure you have permission to access the package.

This is compiled with ‘intermediate’ settings for optimisation.

Flavours

1

Architecture

x86_64

Group
module load site-local

Note that support scripts are in the scripts subdirectory of the installation, but are not currently in the PATH set by the module by default, but are assigned a path via the CASTEP_SCRIPTS, and you can access then as $CASTEP_SCRIPTS/scriptname or use

export PATH=$CASTEP_SCRIPTS:$PATH

Pseudopotentials are available under the Pseudopotentials subdirectory via the environment variable CASTEP_POTENTIALS

Build Details

Compiled with:

This is compiled with ‘intermediate’ settings for optimisation.

Usage
newgrp castep
module load castep/17.2/1
Example Job Scripts

None yet.

Status

Passes 441 of 441 tests

For the benchmarks the following FAIL:

  • Pseudo/OTF-Library-C7-LDA – Pb-C7.param
  • Pseudo/OTF-Library-C7-LDA – Tm-C7.param
  • Pseudo/OTF-Library-C7-LDA – Cf-C7.param
  • Pseudo/OTF-Library-C7-LDA – Yb-C7.param
  • Pseudo/OTF-Library-C7-LDA – Rb-C7.param
  • Pseudo/OTF-Library-C8-SCHR – All fail
  • Pseudo/OTF-Library-C8-ZORA – All fail