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tgorni committed Mar 12, 2024
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# Sphinx build info version 1
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
config: be9b4b929f98b38a87c4babc79888bea
tags: d77d1c0d9ca2f4c8421862c7c5a0d620
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61 changes: 61 additions & 0 deletions _sources/day3/index.rst.txt
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:sequential_nav: next

.. _day3-siesta1:

Day 3: SIESTA I
===============

SIESTA basics
-------------

Lecture by Prof. Emilio Artacho (CIC NanoGUNE, Ikerbasque, and University of Cambridge).

Slides available here: (TBA).


A first contact with SIESTA: inputs, execution and outputs
-----------------------------------------------------------

Practical session led by Dr. Federico Pedron (ICN2).

Tutorials covered:

- `A First Encounter - Part 1: Running SIESTA <https://docs.siesta-project.org/projects/siesta/en/latest/tutorials/basic/first-encounter/index.html>`_
- `A First Encounter - Part 2: Choosing your level of theory <https://docs.siesta-project.org/projects/siesta/en/latest/tutorials/basic/first-encounter-theorylevel/index.html>`_

Introductory slides available here: (TBA).


Basis sets
----------

Lecture by Dr. Miguel Pruneda (CINN-CSIC).

Slides available here: (TBA).


Basis set optimization
----------------------

Practical session led by Dr. Federico Pedron (ICN2).

Tutorials covered:

- `Basis set optimization <https://docs.siesta-project.org/projects/siesta/en/latest/tutorials/basic/basis-optimization/index.html>`_
- `Basis sets - Tips and tricks <https://docs.siesta-project.org/projects/siesta/en/latest/tutorials/basic/basis-sets/index.html>`_

Introductory slides available here: (TBA).


Convergence (k points, mesh, mixing)
------------------------------------

Practical session led by Dr. Catalina Coll (ICN2).

Tutorials covered:

- `The real-space grid <https://docs.siesta-project.org/projects/siesta/en/latest/tutorials/basic/grid-convergence/index.html>`_
- `Sampling of the BZ with k-points <https://docs.siesta-project.org/projects/siesta/en/latest/tutorials/basic/kpoint-convergence/index.html>`_
- `The self-consistent-field cycle <https://docs.siesta-project.org/projects/siesta/en/latest/tutorials/basic/scf-convergence/index.html>`_

Introductory slides available here: (TBA).
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:sequential_nav: next

.. _day4-siesta2:

Day 4: SIESTA I
===============

A first contact with SIESTA: inputs, execution and outputs
-----------------------------------------------------------

Practical session led by Dr. Ernane de Freitas (ICN2).

Tutorials covered:

- `Structural optimization using forces and stresses <https://docs.siesta-project.org/projects/siesta/en/latest/tutorials/basic/structure-optimization/index.html>`_
- `Molecular Dynamics <https://docs.siesta-project.org/projects/siesta/en/latest/tutorials/advanced/molecular-dynamics/index.html>`_

Introductory slides available here: (TBA).


Analysis tools
--------------

Practical session led by Dr. Miguel Pruneda (CINN-CSIC).

Tutorials covered:

- TBA

Introductory slides available here: (TBA).


Features available in SIESTA: spin-orbit couplings, TranSIESTA, and others
--------------------------------------------------------------------------

Lecture by Dr. Nick Papior (Technical University of Denmark)

Slides available here: (TBA).


Pushing the boundaries of SIESTA: accelerated and massively parallel solvers
----------------------------------------------------------------------------

Practical session led by Dr. Alberto García (ICMAB-CSIC)

Tutorials covered:

- TBA

Introductory slides available here: (TBA).
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