Program Week Two

Quantum-Espresso tutorial

DAY 8: Monday, 26 january

09:00- 9:15Welcome and Introduction
09:15- 9:45Introduction to Quantum-Espresso (PG) slides
09:00-10:45Description of relevant input variables (SdG) slides
10:45-11:00Coffee break
11:00-12:45Laboratory: Installation of Quantum-Espresso and xcrysden (PG)
12:45-14:00Lunch break
14:00-15:45Laboratory: Basic scf calculations (SdG)
15:45-16:00Coffee break
16:00-18:00Basic scf Calculations (SdG) slides

DAY 9: Tuesday, 27 january

09:00-10:45Laboratory: Basic postprocessing and visualization of results (SF)
10:45-11:00Coffee break
11:00-12:45Laboratory: Basic postprocessing and visualization of results (SF)
12:45-14:00Lunch break
14:00-15:00Ultrasoft Pseudopotentials (SdG) slides
15:00-16:00Metals: k-points, broadening (SdG) slides
15:45-16:00Coffee break
16:15-18:00Laboratory: Calculations in metals and magnetic systems

DAY 10: Wednesday, 28 january

9:00-10:45Laboratory: Forces, Supercells, structural optimization (SF)
10:45-11:00coffee break
11:00-12:45Laboratory: Data analysis and plotting (SF)
12:45Foto oficial
12:45-14:00Lunch break
14:00-15:45Laboratory: Nudged Elastic Band (SF)
15:45-16:00Coffee break
16:00-17:00Parallel computing (PG) slides
17:00-18:00Laboratory: A simple example of a parallel run (PG)

DAY 11: Thursday, 29 january

09:00-10:45An Introduction to phonon calculations (PG) slides
10:45-11:00Coffee break
11:00-12:45Laboratory: Calculation of phonon dispersions in simple semiconductors (PG)
12:45-14:00Lunch break
14:00-15:45Laboratory: Advanced phonon calculations (PG)
15:45-16:00break
16:00-18:00Molecular dynamics: introduction (SS)

DAY 12: Friday, 30 january

09:00-10:45Laboratory: Molecular dynamics: simple examples (SS)
10:45-11:00Coffee break
11:00-12:45Laboratory: Molecular dynamics: more examples (SS)
12:45-14:00Lunch break
14:00-15:45Laboratory: Questions from the audience (SS/SF)
15:45-16:00Coffee break
16:00-18:00Conclusion