CASTEP Training Workshop 2012

17th - 21st September 2012 Goethe University, Frankfurt am Main

C60 response density of the first excited electronic state.

To mark the availability of a European academic source code licence of the CASTEP first-principles modelling code, the CASTEP developer's group are pleased to announce a five-day training workshop. This will be held in the Geosciences department of Goethe University, Frankfurt from the 17th to 21st September 2012.

The aim is to teach the basics of ab initio atomistic materials simulation using the CASTEP plane-wave pseudopotential code. The workshop will consist of lectures, demonstrations and practical hands-on sessions using a high-performance compute cluster. Topics to be covered include:

  • DFT in the solid state, kpoints, Brillouin zones
  • Simulations using plane-wave DFT
  • Pseudopotentials (ultrasoft and norm-conserving)
  • Geometry optimisation
  • Computing EELS and XANES
  • Ab initio lattice dynamics and vibrational spectroscopy.
  • Solid-state NMR properties
  • Molecular dynamics in various ensembles
  • Quantum path-integral molecular dynamics
  • Ab initio beyond the LDA and GGA: Screened Exchange, LDA+U, hybrid functionals
  • Practical aspects of ab initio calculations
  • Application to structural and surface calculations
  • Convergence - how to get accurate results

Course Tutors

The course will be taught by

  • Professor Stewart Clark (Durham University)
  • Dr Phil Hasnip (University of York)
  • Dr Daniel Jones (University of Oxford)
  • Professor Chris Pickard (University College London)
  • Dr Matt Probert (University of York)
  • Dr Keith Refson (STFC Rutherford Appleton Laboratory)
  • Dr Paul Tulip (Durham University)
  • Dr Jonathan Yates (University of Oxford)

Further Details

The workshop is suitable for postgraduate students and researchers who wish to learn the methods of plane-wave pseudopotential simulation and CASTEP. We will assume a reasonable knowledge of quantum mechanics applied to the electronic structure of atoms and molecules and a basic knowledge of solid-state physics.

The workshop is aimed primarily at academic researchers but is open to all users and potential users of CASTEP. Applications from academic staff and students will be given priority.

Registration and Practical Details

The workshop will start at 9am on Monday 17th September, and the last practical session will finish at 5pm on Friday 21st September. All sessions will take place at Goethe University Frankfurt (Google Map).

The registration fee for the workshop is 80 GBP or 100 Euro. Please apply for this workshop online at

Participants are responsible for making their own arrangements for travel and accommodation.

Frankfurt has an extensive public transportation system. If you want to estimate on how long it will take you to get to the university, you can use and enter the address of the hotel and your destination "Uni Campus Riedberg".

Accommodation can be found at e.g.

Bursaries are available from CCP9 (UK participants) and CCP_NC (UK participants working in solid-state NMR). To apply for support please indicate this on the registration form. To be considered you must apply before 31st July 2012.


Provisional Programme

There will be a poster session on the Monday evening. Posterboards are 115(w) x 140(h) cm, so will take posters up to A0 in size (either orientation). Title should be emailed to Jonathan Yates by 7th September.