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SIESTA School 2025: Sessions unfolded

Lectures

All lectures will be delivered via zoom. Confirmed accepted participants will be sent the zoom link on the 17th November before the school starts. Zoom breakout rooms may be used to facilitate small-group discussions with tutors during the hands-on activities.

Discussions

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

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

There is a section (2025 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 zoom.

Tutorials

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

Before you start working on the tutorials, please set up your local working environment by following the instructions provided in Setting up the local working environment for the tutorial exercises.

Please bear in mind that some tutorials may be updated during the week. In order to access the latest version of a tutorial, before you start working on it you will need to execute from within the siesta-docs directory


$ git pull

and if an update has taken place you will need to


$ bash link.sh

from the work-files directory.

Programme

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

Monday 17th November
12:30–12:35 Introductory remarks
12:35–13:30 General Siesta Theory (Prof. Emilio Artacho; CIC nanoGUNE, University of Cambridge, and Ikerbasque)
[Slides]
13:30–13:45 Pseudopotentials (Dr. Alberto García, ICMAB-CSIC)
[Slides]
13:45–14:00 Break
14:00–17:15 A first contact with SIESTA: inputs, execution and outputs (Dr. Anthoni Alcaraz, ICN2)
[Tutorial]
17:15–17:30 Discussion and feedback
Tuesday 18th November
12:30–13:30 Basis sets in SIESTA (Dr. José Ángel Silva Guillén, IMDEA Nanociencia)
13:30–13:45 Break
13:45–15:15 Basis set optimization (Dr. José Ángel Silva Guillén, IMDEA Nanociencia)
15:15–15:30 Break
15:30–16:15 Ghost atoms, basis sets on surfaces (Dr. José Ángel Silva Guillén, IMDEA Nanociencia)
16:15–16:30 Break
16:30–17:30 Mulliken and other atomic charges (Dr. Alberto García, ICMAB-CSIC)
Wednesday 19th November
12:30–12:50 Introduction to convergence in SIESTA (Dr. Julio Gutiérrez, BSC)
12:50–13:40 Mesh cut-off convergence (Dr. Julio Gutiérrez, BSC)
13:40–13:55 Break
13:55–14:45 K-mesh convergence (Dr. Julio Gutiérrez, BSC)
14:45–15:45 SCF convergence (Dr. Julio Gutiérrez, BSC)
15:45–16:00 Break
16:00–17:30 Analysis: DOS, bands, fatbands, PDOS (Dr. Alberto García, ICMAB-CSIC)
Thursday 20th November
12:30–13:45 Geometry optimization (Dr. Ernane de Freitas, ICN2)
13:45–14:00 Break
14:00–15:30 Molecular dynamics (Dr. Ernane de Freitas, ICN2)
15:30–15:45 Break
15:45–17:30 Phonons (Dr. Miguel Pruneda, CINN-CSIC)
Friday 21st November
12:30–13:45Spin, spin-orbit couplings and magnetism (I) (Dr. Ramón Cuadrado, ICMM-CSIC)
13:45–14:00Break
14:00–14:30TranSIESTA (Dr. Nick Papior, DTU)
14:30–15:30Spin, spin-orbit couplings and magnetism (II) (Dr. Ramón Cuadrado, ICMM-CSIC)
15:30–16:00Building, deployment and execution (Dr. José Mª Escartín, ICN2)
16:00–16:30Overview of SIESTA solvers (Dr. Alberto García, ICMAB-CSIC)
16:30–17:00Final discussion and feedback