Foundations of DFT Simulations with VASP
A Two-Day Hands-On Workshop for Beginners
22–23 June 2026
Conference Room, Research Laboratories Building
Organized by the Laboratory of Physics of Experimental Techniques and its Applications (PTEA)
Instructor: Dr. Ahmed Redha Benrekia
Instructor: Dr. Ahmed Redha Benrekia
Workshop Overview
VASP (Vienna Ab initio Simulation Package) is a powerful tool for quantum mechanical calculations in materials science and chemistry using molecular dynamics and DFT methods. This workshop is designed to demystify its "black box" and provide practical experience with 3D systems.
Objectives
- Understand core concepts of DFT calculations.
- Learn basic principles of total energy calculations.
- Overcome the Input/Output barrier.
- Gain practical experience with real 3D systems.
Participation is FREE.
👉 CLICK HERE TO REGISTER NOW
Deadline 8 June 2026
Workshop Program
Day 1: Foundations & The Ground State
| 09:00 - 09:30 | Welcome, Setup, and HPC Login |
| 09:30 - 10:45 | Session 1: Theory for Users (Schrödinger to DFT) |
| 11:00 - 12:30 | Session 2: The VASP Toolbox (INCAR, POSCAR, POTCAR, KPOINTS) |
| 13:30 - 15:00 | Session 3: Hands-on: Relaxing Bulk Silicon |
| 15:15 - 16:45 | Session 4: Hands-on: Analyzing Results & Convergence |
Day 2: Properties of Bulk Crystals
| 09:15 - 10:30 | Session 5: Wavefunctions to Properties (Band Structures & DOS) |
| 10:45 - 12:30 | Session 6: Hands-on: Calculating the Band Gap of Silicon |
| 13:30 - 15:00 | Session 7: Hands-on: Data Visualization (py4vasp & VESTA) |
| 15:15 - 16:30 | Session 8: Next Steps: Beyond Bulk Crystals & Best Practices |