Santiago 2009 – Program

Mon 26 Jan – Quantum-Espresso tutorial
* = Computer Lab, otherwise Lecture Room
9:00- 9:15 Welcome and Introduction
9:15- 9:45 Introduction to Quantum-Espresso (PG)
9:00-10:45 Description of relevant input variables (SdG)
10:45-11:00 break
11:00-12:45 * Installation of Quantum-Espresso and xcrysden (PG)
12:45-14:00 break
14:00-15:45 * Basic scf calculations (SdG)
15:45-16:00 break
16:00-18:00 * Basic scf calculations (SdG)

Tue 27 Jan – Quantum-Espresso tutorial
9:00-10:45 * Basic postprocessing and visualization of results (SF)
10:45-11:00 break
11:00-11:45 * Basic postprocessing and visualization of results (SF)
11:45-12:45
12:45-14:00 break
14:00-15:45 Ultrasoft Pseudopotentials, k-points, broadening (SdG)
15:45-16:00 break
16:00-18:00 * Calculations in metals and magnetic systems (SdG)

Wed 28 Jan – Quantum-Espresso tutorial
9:00-10:45 * Forces, Supercells, structural optimization (SF)
10:45-11:00 break
11:00-12:45 * Data analysis and plotting (SF)
12:45: Foto oficial
12:45-14:00 break
14:00-15:45 * Nudged Elastic Band (SF)
15:45-16:00 break
16:00-17:00 Parallel computing (PG)
17:00-18:00 * A simple example of a parallel run (PG)

Thu 29 Jan – Quantum-Espresso tutorial
9:00-10:45 Introduction to Density-Functional perturbation theory (PG)
10:45-11:00 break
11:00-12:45 * Calculation of phonon dispersions in simple semiconductors (PG)
12:45-14:00 break
14:00-15:45 * Advanced phonon calculations (PG)
15:45-16:00 break
16:00-18:00 Molecular dynamics: introduction (SS)

Fri 30 Jan – Quantum-Espresso tutorial
9:00-10:45 * Molecular dynamics: simple examples (SS)
10:45-11:00 break
11:00-12:45 * Molecular dynamics: more examples (SS)
12:45-14:00 break
14:00-15:45 * Questions from the audience (SS/SF)
15:45-16:00 break
16:00-18:00 Conclusion