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<font size=5 color=blueyellow>**MAX School: materials and molecular modelling with**</font> <font color=blueyellow size=5 style="font-variant:small-caps;"> **Quantum ESPRESSO**</font>
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**Jun. 19 - 30; 09:00 - 17:00 (CEST), 2024**
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## General information

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**Links for the tutorial**:
- This **HackMD page**: https://hackmd.io/@pietrodelugas/maxschool_czk_schedule
- **Lesson material**: https://gitlab.com/QEF/material_ncc_czechia_qe_school
- **Tutorial page**: https://www.eurocc-czechia.cz/en/max-school-materials-and-molecular-modelling-with-quantum-espresso-2/
- **Zoom link**: https://cesnet.zoom.us/j/92530114475?pwd=UjFWaHd2bGRyTXJLOGVNK2hmQzB3QT09
- **Workshop feedback form**: https://events.it4i.cz/event/252/surveys/57
- **Workshop will be recorded but participant interactions edited out before publishing.**
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**Links for MaX CoE**
- **MaX CoE:** https://www.max-centre.eu/
- **MaX codes:** https://www.max-centre.eu/software/codes
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Ljubljana
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## Lecturers and tutors

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Oscar Baseggio (SISSA, Trieste)
Laura Bellentani (CINECA, Bologna)
Paolo Giannozzi (Università di Udine)
Stefano de Gironcoli (SISSA, Trieste)
Pietro Delugas (SISSA, Trieste)
Anton Kokalj (Jožef Stefan Institute, Ljubljana)
Matic Poberznik (Jožef Stefan Institute, Ljubljana)
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## Schedule

### <font color=red>(Jun. 19) Day 1</font>
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[Day 1 Q&A](https://hackmd.io/@pietrodelugas/hack_md_day1)
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| Time | Content | Speaker |
| :----:| :----: | :----: |
| 9:00 -9:10 | Opening Remarks | |
| 9:10 - 10:30 | Quantum ESPRESSO: overview and basics | Paolo Giannozzi|
| 10:30 - 11:00 | _break_ |
| 11:00 - 12:30 | Hands-on: ands-on: How to compile QUANTUM ESPRESSO. SCF calculations + post-processing - part 1. XCrySDen, Pwgui, QE-emacs-modes, and PWTK |Oscar Baseggio|
|12:30 - 14:00 | _break_|
| 14:00 - 15:00 | Charge densities and potentials. Systems in 0-1-2-3D. Metals vs. insulators. Non-magnetic vs. magnetic systems |Pietro Delugas |
| 15:00 - 15:30 | _break_ |
| 15:30 - 17:00 | Hands-on: SCF calculations + post-processing. | Anton Kokalj |

### <font color=red>(Jun. 20) Day 2</font>
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[Day 2 Q&A](https://hackmd.io/@pietrodelugas/hack_md_day2)
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| Time | Content | Speaker |
| :----:| :----: | :----: |
|9:00 -9:45| Forces, stresses, geometry optimisation. | Stefano de Gironcoli|
| 9:45- 10:30 | Chasing saddle points: the NEB method.| Anton Kokalj|
|10:30 - 11:00 | _break_ | |
|11:00 - 12:30 | Hands-on:Optimizations, NEB. Automating the workflow | Matic Poberznik|
|12:30 - 14:00 | _break_ ||
|14:00 - 15:00 | Advanced functionals: higher accuracy (hybrids), strongly correlated materials (DFT+U), weakly bound systems (van der Waals) | Stefano de Gironcoli|
|15:00 - 15:30 | _break_ |
|15:30 - 17:00 | Hands-on: Functionals| Pietro Delugas |

### <font color=red>(Jun. 21) Day 3</font>
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[Day 3 Q&A](https://hackmd.io/@pietrodelugas/hack_md_day3)
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| Time | Content | Speaker |
| :----:| :----: | :----: |
|9:00 - 10:30 | Density-functional perturbation theory: phonons| Paolo Giannozzi |
|10:30 - 11:00 | _break_ ||
|11:00 - 12:30 | Hands-on: Phonons| Laura Bellentani|