Program Week Two
Quantum-Espresso tutorial
DAY 8: Monday, 26 january
09:00- 9:15 | Welcome and Introduction |
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09:15- 9:45 | Introduction to Quantum-Espresso (PG) slides |
09:00-10:45 | Description of relevant input variables (SdG) slides |
10:45-11:00 | Coffee break |
11:00-12:45 | Laboratory: Installation of Quantum-Espresso and xcrysden (PG) |
12:45-14:00 | Lunch break |
14:00-15:45 | Laboratory: Basic scf calculations (SdG) |
15:45-16:00 | Coffee break |
16:00-18:00 | Basic scf Calculations (SdG) slides |
DAY 9: Tuesday, 27 january
09:00-10:45 | Laboratory: Basic postprocessing and visualization of results (SF) |
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10:45-11:00 | Coffee break |
11:00-12:45 | Laboratory: Basic postprocessing and visualization of results (SF) |
12:45-14:00 | Lunch break |
14:00-15:00 | Ultrasoft Pseudopotentials (SdG) slides |
15:00-16:00 | Metals: k-points, broadening (SdG) slides |
15:45-16:00 | Coffee break |
16:15-18:00 | Laboratory: Calculations in metals and magnetic systems |
DAY 10: Wednesday, 28 january
9:00-10:45 | Laboratory: Forces, Supercells, structural optimization (SF) |
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10:45-11:00 | coffee break |
11:00-12:45 | Laboratory: Data analysis and plotting (SF) |
12:45 | Foto oficial |
12:45-14:00 | Lunch break |
14:00-15:45 | Laboratory: Nudged Elastic Band (SF) |
15:45-16:00 | Coffee break |
16:00-17:00 | Parallel computing (PG) slides |
17:00-18:00 | Laboratory: A simple example of a parallel run (PG) |
DAY 11: Thursday, 29 january
09:00-10:45 | An Introduction to phonon calculations (PG) slides |
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10:45-11:00 | Coffee break |
11:00-12:45 | Laboratory: Calculation of phonon dispersions in simple semiconductors (PG) |
12:45-14:00 | Lunch break |
14:00-15:45 | Laboratory: Advanced phonon calculations (PG) |
15:45-16:00 | break |
16:00-18:00 | Molecular dynamics: introduction (SS) |
DAY 12: Friday, 30 january
09:00-10:45 | Laboratory: Molecular dynamics: simple examples (SS) |
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10:45-11:00 | Coffee break |
11:00-12:45 | Laboratory: Molecular dynamics: more examples (SS) |
12:45-14:00 | Lunch break |
14:00-15:45 | Laboratory: Questions from the audience (SS/SF) |
15:45-16:00 | Coffee break |
16:00-18:00 | Conclusion |