Santiago 2009 – Program

MONDAY, 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)

TUESDAY, 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)

WEDNESDAY, 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)

THURSDAY, 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)

FRIDAY, 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