CASTEP

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.

Note

This page is autogenerated. For usage guidance, see the CASTEP guide.

After connecting to Stanage (see Establishing a SSH connection), start an interactive session:

salloc

A version of CASTEP can then be made available with one of the following:

module load CASTEP/25.1.2-foss-2024a

Notes

CASTEP was installed using Easybuild, build details can be found in $EBROOTCASTEP/easybuild with a given module loaded.

Direct dependencies for latest version of CASTEP