CASTEP¶

CASTEP is a plane-wave DFT code for calculating electronic structure, geometry optimization, molecular dynamics, phonons, NMR chemical shifts, and other materials properties.

Loading the module¶

module load CASTEP/22.11-foss-2022a

To see all installed versions across clusters, check the software catalog or run module spider CASTEP.

Batch job example¶

#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=castep
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=1
#SBATCH --mem=200G
#SBATCH --time=24:00:00
#SBATCH --output=%x.%j.out
#SBATCH --error=%x.%j.err

module load CASTEP/22.11-foss-2022a

srun castep.mpi mysystem

The argument mysystem refers to the seed name of your input files (mysystem.cell and mysystem.param).

See also¶