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CASTEP Workshops
Density Functional Methods for Experimental Spectroscopy
A 5-day hands-on workshop was held in Oxford from 23rd - 28th August 2009. For more details see the original advert.
CASTEP Workshop - 17th - 21st September 2007, University of York
The CDG held a five-day training workshop on the ab initio simulation package CASTEP at the University of York from the 17th to 21st September 2007. The lecturers were the CDG plus Professor Mike Payne (Cambridge University), Dr Jonathan Yates (Cambridge University) and Dr Johan Carlsson (Fritz-Haber Institute, Berlin).
The programme of the workshop was:
| Monday 17th September | Tuesday 18th September | Wednesday 19th September | Thursday 20th September | Friday 21st September |
| 9:10 Welcome and announcements 9:15 The CASTEP Story (Mike Payne) 10:15 Coffee Break 10:45 Density Functional Theory and the LDA (Mike Payne) 11:45 Electronic Structure in the Solid State (Johan Carlsson) |
9:15 The Ingredients of a Plane-Wave simulation (Matt Segall) 10:15 Coffee Break 10:45 Finding the Electronic Ground State (Phil Hasnip) 11:45 Band-Structure Calculations; Electronic and Optical Properties (Stewart Clark) |
9:15 Convergence, Convergence, Convergence – How to Get Meaningful Answers (Keith Refson) 10:15 Coffee Break 10:45 Geometry Optimization (Matt Probert) 11:45 Structural Calculations, Phase Stability, Surfaces and Interfaces (Keith Refson) |
9:15 Pseudopotentials (Johan Carlsson) 10:15 Coffee Break 10:45 Molecular Dynamics (Matt Probert) 11:45 NMR Chemical Shifts and Related Properties (Jonathan Yates) |
9:15 Wannier Functions, Berry Phase and Finite Electric Fields (Phil Hasnip) 10:15 Coffee Break 10:45 Exchange Correlation Functionals: Successes, Failures and Prospects (Stewart Clark) 11:45 Phonons and Dielectric Response Calculations (Keith Refson) |
| Lunch | ||||
| 14:00 Introduction to the CASTEP Code (Stewart Clark) parameters keywords cell keywords 15:00 Practical Exercises (Total energy) 15:30 Tea Break 16:00 Practical Exercises continued |
14:00 Demo of Accelrys Materials Studio 15:00 Practical Exercises (Materials Studio) 15:30 Tea Break 16:00 Practical Exercises continued |
14:00 Practical Exercises (Geometry Optimisation) 15:30 Tea Break 16:00 Practical Exercises continued |
14:00 Practical Exercises (NMR) 15:30 Tea Break 16:00 Practical Exercises (Pseudopotentials) |
14:00 Practical Exercises (Phonons) 15:30 Tea Break 16:00 Practical Exercises continued |
CASTEP CodeFest 2006 1st - 8th September 2006
This was an intense time of CASTEP code development, by the whole CDG being together in the beautiful setting of the Towler Institute, Italy.
![[The CDG in action]](http://www.castep.org/images/CDG_CCF06.jpg)
Previous Workshops
The previous workshop was held in September 2006 at Imperial College London. Some information about this event is still available here.
There was also a workshop held in December 2001 at the University of Durham. Some information about this event is still available at The Nuts and Bolts of First-Principles Simulation site.
If you have any comments about these pages, you can email Matt Probert as mijp1 at york.ac.uk
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