CASTEP¶

CASTEP is a software package to calculate the properties of materials. It is based on quantum mechanics, in a form known as density functional theory, and can simulate a wide range of materials proprieties including energetics, structure at the atomic level, vibrational properties, and many experimental characterisation methods, such as infra-red and Raman spectra, NMR, and core-level spectra.

Usage¶

CASTEP module¶

CASTEP has to be loaded using Lmod prior to running it.

$ module load CASTEP

You can also list all available versions using Lmod's spider command:

$ module spider CASTEP

------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
  CASTEP: CASTEP/22.11-foss-2022a
------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
    Description:
      CASTEP is an electronic structure materials modelling code based on density functional theory (DFT), with functionality including geometry optimization molecular dynamics,
      phonons, NMR chemical shifts and much more. 


    This module can be loaded directly: module load CASTEP/22.11-foss-2022a

    Help:

      Description
      ===========
      CASTEP is an electronic structure materials modelling code based on density
      functional theory (DFT), with functionality including geometry optimization
      molecular dynamics, phonons, NMR chemical shifts and much more.


      More information
      ================
       - Homepage: http://www.castep.org

Software version¶

Here you can check the available versions for CASTEP in the different clusters

Atlas FDRAtlas EDRHyperion

CASTEP/22.11-foss-2022a

CASTEP/22.11-foss-2022a

CASTEP/22.11-foss-2022a

How to run CASTEP¶

Submission scripts should contain the following lines to run CASTEP:

Batch script for a parallel execution of CASTEP

#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=CASTEP_JOB
#SBATCH --mem=200gb
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=5
#SBATCH --output=output.%j.abinit-test
#SBATCH --time=01:00:00

#### SLURM task using 2 Nodes with 5 Processors per Node.

module load CASTEP/22.11-foss-2022a
mpirun -np ${SLURM_NTASKS} castep.mpi testrun

Where:

-np: number of processes to use.
testrun: name of the execution. Note that this would imply that you have the testrun.cell and testrun.param files.