CASTEP is a plane wave based condensed phase Density Functional Theory (DFT) module of Materials Studio. It can be used to simulate the properties of solids, interfaces, and surfaces for a wide range of materials classes including ceramics, semiconductors, and metals.

First principle calculations allow researchers to investigate the nature and origin of the electronic, optical, and structural properties of a system with high accuracy without the need for any experimental input other than the atomic number of mass of the constituent atoms.

CASTEP offers simulation capabilities not found elsewhere, such as accurate prediction of phonon spectra, dielectric constants, and optical properties.

CASTEP is thus well suited to research problems in solid state physics, materials science, chemistry, and chemical engineering where researchers can employ computer simulations to perform virtual experiments which can lead to tremendous savings in costly experiments and shorter developmental cycles.
See case studies at the pages of Accelrys to get an idea of CASTEP capabilities.


  • taito


Version on CSC's Servers


Versions for Workstations



Since 2016 CSC has had a site license that provides unlimited access to the Materials Studio for researchers in Finnish universities. Also read the end user agreement from Biovia page:

CASTEP is a part of the Materials Studio package. To run CASTEP jobs, you need to install it. Necessary Information can be found on our Materials Studio page.

Computationally demanding jobs are best run on a separate server. Here are instructions to run standalone jobs in Taito.




  Author    = {Clark, S. J. and Segall, M. D. and Pickard, C. J. and Hasnip, P. J.   and Probert, M. J. and Refson, K. and Payne, M.C.},
  Title     = {First principles methods using {CASTEP}},
  Journal   = {Z. Kristall.},
  Year      = {2005},
  Volume    = {220},
  Pages     = {567-570},
  Abstract  = {The standard CASTEP reference from v3.2 onwards}



Comes with Materials Studio, accessible from the Help menu.