Speaker
Prof.
Marios Zacharias
(CaSToRC CyI)
Description
This hands-on session offers a practical orientation to Quantum Espresso, guiding participants through the structure of input and output files, the selection of appropriate pseudopotentials, and the setup of key parameters such as energy cutoffs and k-point meshes. It covers the differences between self-consistent (SCF) and non-self-consistent (NSCF) runs, structural relaxations, and convergence testing. Along the way, we’ll highlight common pitfalls and share best practices to help participants perform robust and reliable calculations on HPC systems.
