CASTEP

CASTEP Developer Workshop 2019

20th - 23rd August 2019 Oxford University


This CASTEP Developer Workshop is for scientists who wish to develop new methods or tools based on ab initio calculations with the CASTEP computer program. The Workshop will comprise short informal talks on the design and implementation of CASTEP, as well as extensive laboratory sessions to enable participants to work alongside existing CASTEP developers.

The aim is to teach the design principles and practical aspects of the DFT implementation within the CASTEP plane-wave pseudopotential code, and to facilitate the development of robust, high-quality tools and extensions to the code. To this end the workshop will consist of lectures and practical hands-on sessions, allowing the participants to work alongside existing CASTEP developers. Topics to be covered include:

  • Software design principles
  • Implementing DFT in software
  • The CASTEP code structure
  • CASTEP output files
  • CASTEP in parallel
  • Testing and debugging

Course Tutors

The course will be taught by various CASTEP developers, including

  • Dr Dominik Jochym (Rutherford Appleton Laboratory, STFC)
  • Dr Phil Hasnip (University of York)
  • Dr Peter Byrne (University of York)
  • Prof. Stewart Clark (University of Durham)
  • Prof. Keith Refson (Royal Holloway, University of London)

Further Details

The workshop is suitable for postgraduate students and researchers who wish to develop CASTEP and/or CASTEP-based post-processing tools. We will assume a reasonable knowledge of modern Fortran as well electronic structure theory in a plane-wave pseudopotential context.

You will need to provide a laptop computer which is either suitable for software development, or can be used to access a suitable computer remotely.

As the workshop requires access to CASTEP source code, the workshop is only available to members of academic groups or holders of a CASTEP source code licence.

Application and Practical Details

Application Deadline: Friday 19th July 2019

Location: The workshop will be based at the Department of Materials, Oxford University. Oxford has good transport links to the rest of the UK, as well as regular coach services to major UK airports.

Participation Fee: 100 Due to the generous funding from our sponsors we are able to charge a fixed academic participation fee of 100. 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 conference dinner. For those living outside Oxford 4 nights' bed and breakfast is included in this fee (nights of Monday 19th to Thursday 22nd August). The fee for participants from Industry is 350.

Application Please complete the following https://forms.gle/iL84LnYCcA3zyAdB7. Please pay particular attention to the section outlining your research interests as this information will be used to prioritise allocation of places. We will notify you whether your application has been accepted shortly after the deadline. At that time we will ask you to pay the workshop fee.

Enquiries to castep.workshop@gmail.com