Academic CASTEP in Practice
A Linux-Based Workshop on Installation, Computation, and Post-Processing
21 June 2026
Laboratory of Physics of Experimental Techniques and its Applications (PTEA)
Instructor: Dr. Aissam Hidoussi (University Center of Barika)
Workshop Overview
Academic CASTEP - the Cambridge Serial Total Energy Package - is a plane-wave pseudopotential code for first-principles electronic structure calculations, distributed free of charge to academic institutions worldwide under the STFC license. Although it is well established in the international research community, many students and researchers find that the practical side of the code presents a genuine obstacle: getting it compiled, configured, and running correctly on a Linux system is a nontrivial step that textbooks rarely address.
This one-day workshop is designed to close that gap. The goal is straightforward - participants leave with the ability to install, run, and post-process Academic CASTEP calculations on their own machines, independently and without relying on pre-configured environments.
Objectives
- Install and configure Academic CASTEP on their own computers.
- Compile and set up the software in a Linux environment.
- Run Academic CASTEP calculations independently.
- Prepare and manage input files for simulations.
- Perform post-processing and analysis of calculation results.
- Work without relying on pre-configured systems or external assistance.
- Develop a complete workflow for conducting first-principles calculations using Academic CASTEP.
Deadline 19 June 2026
Workshop Program
Academic CASTEP in Practice: A Linux-Based Workshop on Installation, Computation, and Post-Processing
| Time | Activity |
|---|---|
| 08:30 – 09:00 | Registration and Workshop Setup |
| 09:00 – 09:15 | Welcome and Introduction to Academic CASTEP |
| 09:15 – 09:45 | Linux Environment and Workshop Preparation |
| 09:45 – 10:45 | Hands-On Session I: Compiling Academic CASTEP from Source |
| 10:45 – 11:00 | Coffee Break |
| 11:00 – 12:30 | Hands-On Session II: Running a First-Principles Calculation from Scratch |
| 12:30 – 13:30 | Lunch Break |
| 13:30 – 14:30 | Convergence Testing and Calculation Validation |
| 14:30 – 15:15 | Pseudopotentials in CASTEP |
| 15:15 – 15:30 | Coffee Break |
| 15:30 – 16:30 | Post-Processing with CASTEP Utilities |
| 16:30 – 17:15 | Practical DFT+U in CASTEP |
| 17:15 – 17:45 | From Desktop to HPC Clusters |
| 17:45 – 18:00 | Discussion, Questions, and Closing Remarks |