CASTEP

This software is under support tier 2!

Software description

“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.”

License

Note: CASTEP is a licensed software. Please contact NSC support to confirm your CASTEP license with us. www.nsc.liu.se/software/software-licensing/castep/

Homepage: www.castep.org/

NSC documentation

Please make sure to read our documentation: CASTEP

22.1.1-nsc1-intel-2021.3.0-oneapi

Load with:

[user@system ~]$ module load CASTEP/22.1.1-nsc1-intel-2021.3.0-oneapi

19.1.1-nsc1-intel-2018b

This is the currently recommended module!

Load with:

[user@system ~]$ module load CASTEP/19.1.1-nsc1-intel-2018b