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SIESTA School 2023: Sessions unfolded

Useful links:
  1. Programme.
  2. MareNostrum 4 instructions.
  3. School tutorials.
  4. Recordings of lectures of 2021 school.

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.

When participants enter the server for a first time they are assigned a role. This determines what channels (chat rooms) they can see. Please be patient until your role is assigned - while you wait you may only see the welcome channel and some voice channels, and you may see an error message saying that "Messages Failed To Load". This is normal and should not be reported. The self-explanatory roles relevant to the school are: 2023-Student, 2023-Tutor (users highlighted in green), and 2023-Organiser (users highlighted in red).

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 (2023 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. There is also a #general channel for other conversations related to the school.

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/school-2023/.

All the computational work will take place on MareNostrum 4, an HPC system of the Barcelona Supercomputing Centre. Participants will have access to MareNostrum 4 only for the duration of the school. Please see MN4 for instructions.

Programme

All times are CEST (UTC+2). Color codes:  lecture ,  practical (usually includes a presentation/short lecture) ,  break ,  other .

Monday 2nd October
12:30–12:45 Introductory remarks
12:45–13:30 General Siesta Theory (Prof. José Soler, UAM)
[Slides].
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]. Tutorial: [day1/01-FirstEncounter].
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 3rd October
12:30–14:30 Basis set optimization (Dr. Federico Pedron, ICN2)
[Slides]. Tutorials: [day2/01-BasisSets-Global] [day2/02-BasisSets-Optimization].
14:30–14:45 Break
14:45–16:15 K-points, mesh, and SCF convergence (Dr. Catalina Coll, ICN2)
[Slides]. Tutorials: [day2/03-RealSpaceGrid], [day2/04-KpointSampling], [day2/05-SCF-Options].
16:15–16:30 Break
16:30–17:30 Analysis I: Plotting data on grid. Mulliken and Voronoi charges. (Dr. Miguel Pruneda, CINN-CSIC)
[Slides]. Tutorials: [day2/06-grid-vis], [day2/07-macroave], [day2/08-charges].
Wednesday 4th October
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-VibrationalAndPhonons].
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-VibrationalAndPhonons] (cont.).
Thursday 5th October
12:30–13:30Polarization and Born-effective charges (Prof. Javier Junquera, Universidad de Cantabria)
[Slides]. Tutorial: [day4/01-Polarization].
13:30–14:30Wannierization (Prof. Javier Junquera, Universidad de Cantabria)
[Slides]. Tutorials: [day4/02-Wannier], [day4/02-Wannier/FermiSurface].
14:30–14:45Break
14:45–15:15Introduction to SISL (Dr. Nils Wittemeier and Pol Febrer, ICN2)
Tutorial: Sisl_playground.ipynb, sisl_playground_files.zip.
15:15–15:30Break
15:30–16:30Spin. Spin-orbit couplings (Dr. Nils Wittemeier, ICN2)
[Slides]. Tutorial: [day4/04-SpinOrbit].
16:30–17:30Analysis III: fatbands and spin texture (Dr. Nils Wittemeier, ICN2)
[Slides]. Tutorials: [day4/05-SpinTexture], [day4/06-FatBands].
Friday 6th October
12:30–13:00Overview of SIESTA solvers (Dr. Alberto García, ICMAB-CSIC)
[Slides].
13:00–13:15Break
13:15–15:45TranSIESTA (Pol Febrer, ICN2)
[Slides]. [Tutorial].
15:45–16:00Break
16:00–16:30Building, deployment and execution (Dr. Alberto García, ICMAB-CSIC, and Dr. José Mª Escartín, ICN2)
[Slides].
16:30–17:00Final discussion and feedback