CASTEP

Workshop 2023

The CASTEP Developers Group are pleased to announce that a hands-on training workshop will be held at the University of York from 18th - 22nd September 2023.

If you would like to attend, please apply by Wednesday 13th September via this form:

https://forms.gle/gRemo7LxQ1C8C7sz9

Participation Fee: 50 (academic) or 350 (industry).

Further Details


This hands-on workshop is targeted towards scientists who wish to use density functional theory (DFT) methods in their research. This workshop is particularly targeted to graduate students and postdocs working in UK groups affiliated with the following consortia CCP-NC, CCP9, UKCP and MCC, as well as scientists working with or supporting the UK large scale research facilities.

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, k-points, Brillouin zones
  • Simulations using plane-wave DFT
  • Ground-state Structures and Phase stability
  • Ab initio lattice dynamics and vibrational spectroscopy (IR, Raman, INS, IXS)
  • Solid-state NMR properties
  • Molecular dynamics and thermodynamic properties
  • Electron energy loss spectroscopy

Course Tutors

The course will be taught by

  • Prof Stewart Clark (Durham University)
  • Prof Keith Refson (STFC)
  • Dr Peter Byrne (University of York)
  • Dr Rob Lawrence (University of York)
  • Dr Phil Hasnip (University of York)
  • Prof Matt Probert (University of York)
  • Dr Dominik Jochym (STFC Rutherford Appleton Laboratory)
  • Mr Matthew Smith (University of York)
  • Mr Ben Durham (University of York)

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 open to all users and potential users of CASTEP.

Application and Practical Details

To apply please complete the following https://forms.gle/gRemo7LxQ1C8C7sz9

Application Deadline 13th September

Pre arrival information (updated 9th September 2023)

Provisional Timetable (updated 20th September 2023)

Location: The workshop will be based at the University of York's "Heslington West" campus. York has good transport links to the rest of the UK, including a direct train link to and from Manchester Airport. York has many good hotels and Bed & Breakfasts; those in the Fulford Road area are particularly convenient for the Heslington West campus.

Participation Fee: 50. Thanks to generous funding from our sponsors CCP9 and UKCP, we able to charge a fixed academic participation fee of 50. This applies to everyone working for, or studying in, Universities or government institutions both in the UK and Internationally. The fee includes course materials, refreshments, and a conference dinner, but does not include accommodation. The fee for participants from Industry is 350.