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SIESTA School 2024: Sessions unfolded

Zoom

All lectures will be delivered via zoom. Accepted participants will be sent the zoom link before the school starts. Zoom breakout rooms will also be used to facilitate small-group discussions with tutors during the hands-on activities.

Discord

All written exchanges of text, commands, images, etc. will take place on the Siesta discord server.

Before the school starts

  1. Please make sure that your computer has an up to date version of the discord app. If discord is not installed in your computer, please download it from discord.com/download and install it in your computer.

    (We know discord may be used from the browser, but we have experienced so many problems with the web version that we strongly recommend the standalone app. We also know discord may be used on a phone, but given that you will probably need to type, copy texts, etc. from/to discord, we also strongly recommend that you install it in a computer.)

  2. Please make sure that you have a verified discord user account that you can use to login to the discord app. If you don't have a discord user you may see an option for registering at the end of the discord installation, you can follow that or access https://discord.com/register on the browser. Once your account is created you will receive an email message asking you to verify the account, please verify it (click where appropriate, you should see an "Account verified!" message in your browser).

At the beginning of the school

All School participants will receive an invitation to the SIESTA Discord server. Please make sure that you are logged in on the discord app before you click on the invitation link.

During the school

The discord server contains a list of text channels and audio/video channels that can be used for discussion.

There is a section (2024 SCHOOL) with all the channels of the school. There will be a channel dedicated to the lectures and tutorials of each of the days of the school (#day-1, #day-2, and so on). Please use these channels for discussions about the sessions of the day.

Other channels with self-explanatory purposes can be found in the EVERYBODY section of the server. Please bear in mind that the scope of those channels is the whole SIESTA project, so there may be users there who are not part of the school.

Text channels allow for some level of text formatting, and you may ping another participant by mentioning his username preceded by a @. Please use these tools wisely and respectfully (e.g., don't mention other participants unnecessarily).

Finally, we discourage the use of the audio/video channels, since we will already be using the zoom breakout rooms.

Tutorials

Hands-on sessions will heavily use the SIESTA documentation site, https://docs.siesta-project.org/projects/siesta/en/5.2/.

All the computational work will take place on MareNostrum 5, an HPC system of the Barcelona Supercomputing Centre. Participants will have access to MareNostrum 5 only for the duration of the school. Please see the MN5 page of the School for instructions.

Programme

All times are CET (UTC+1). Color codes:  lecture ,  practical (usually includes a presentation/short lecture) ,  break ,  other .

Monday 11th November
12:00–12:30 Registration and help with SSH access to BSC
12:30–12:35 Introductory remarks
12:35–13:30 General Siesta Theory (Prof. Emilio Artacho; CIC nanoGUNE, University of Cambridge, and Ikerbasque)
13:30–13:55 Pseudopotentials (Dr. Alberto García, ICMAB-CSIC)
[Slides].
13:55–14:10 Break
14:10–16:00 A first contact with SIESTA: inputs, execution and outputs (Dr. Federico Pedron, ICN2)
[Slides]. Tutorials: [day1/01.FirstEncounter], [day1/02.LevelofTheory].
16:00–16:15 Break
16:15–17:15 Basis sets in SIESTA (Dr. Miguel Pruneda, CINN-CSIC)
[Slides].
17:15–17:30 Discussion and feedback
Tuesday 12th November
12:30–14:30 Basis set optimization (Dr. Federico Pedron, ICN2)
[Slides]. Tutorials: [day2/01.BasisSetOptimization/{1,2}-*], [day2/01.BasisSetOptimization/3-waterDimer-BSSE].
14:30–14:45 Break
14:45–16:15 K-points, mesh, and SCF convergence (Dr. Anthoni Alcaraz, ICN2)
[Slides]. Tutorials: [day2/02.GridConvergence], [day2/03.KpointConvergence], [day2/04.SCF].
16:15–16:30 Break
16:30–17:30 Analysis I (Dr. Miguel Pruneda, CINN-CSIC)
[Slides]. Tutorial: [day2/05.AnalysisTools].
Wednesday 13th November
12:30–13:30 Geometry optimization (Dr. Ernane de Freitas, ICN2)
[Slides]. Tutorial: [day3/01.GeometryOptimization].
13:30–14:30 Molecular dynamics (Dr. Ernane de Freitas, ICN2)
[Slides]. Tutorial: [day3/02.MolecularDynamics].
14:30–14:45 Break
14:45–16:15 Phonons (Dr. Roberta Farris, ICN2)
[Slides]. Tutorial: [day3/03.PhononsAndVibrational/01-Si-Bulk].
16:15–16:30 Break
16:30–17:30 Analysis II: visualization of dynamics and vibrational modes (Dr. Roberta Farris, ICN2)
[Slides]. Tutorial: [day3/03.PhononsAndVibrational/02-Benzene].
Thursday 14th November
12:30–13:00Introduction to SISL (Dr. Nils Wittemeier)
Tutorial: Sisl_playground.ipynb, sisl_playground_files.zip.
13:00–13:15Break
13:15–14:45Spin and spin-orbit couplings (Dr. Nils Wittemeier, ICN2)
[Slides]. Tutorial: [day4/02.SpinMagnetism].
14:45–15:00Break
15:00–16:00Polarization and Born-effective charges (Dr. Miguel Pruneda, CINN-CSIC)
[Slides]. Tutorial: [day4/03.Polarization-BEC].
16:00–17:30Wannierization (Nayara Carral, Universidad de Cantabria)
Slides: [Wannierization Theory], [Wannierization]. Resources: [day4/04.Wannier].
Friday 15th November
12:30–15:00TranSIESTA (Nick Papior, DTU)
[Slides]. Resources: TranSIESTA_tutorial.ipynb.
15:00–15:15Break
15:15–15:45Overview of SIESTA solvers (Dr. Alberto García, ICMAB-CSIC)
[Slides].
15:45–16:15Building, deployment and execution (Dr. José Mª Escartín, ICN2)
[Slides].
16:15–17:00Final discussion and feedback
[Slides].