Day 3: SIESTA I

SIESTA basics

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

Slides available here: SIESTA-Intro.pdf.

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. Files available at:

  /leonardo_work/EUHPC_TD02_030/siesta-tutorials/day3-Wed/01-FirstEncounter_I
  

• A First Encounter - Part 2: Choosing your level of theory. Files available at:

  /leonardo_work/EUHPC_TD02_030/siesta-tutorials/day3-Wed/02-FirstEncounter_II
  

Introductory slides available here: SIESTA-First_encounter.pdf.

Basis sets

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

Slides available here: SIESTA-Basis_sets.pdf.

Basis set optimization

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

Tutorials covered:

• Basis set optimization

• Basis sets - Tips and tricks

Files for the tutorial:

/leonardo_work/EUHPC_TD02_030/siesta-tutorials/day3-Wed/03-BasisSets

Introductory slides available here: SIESTA-Basis_set_optimization.pdf.

Convergence (k points, mesh, mixing)

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

Tutorials covered:

• The real-space grid. Files available at:

  /leonardo_work/EUHPC_TD02_030/siesta-tutorials/day3-Wed/04a-GridConvergence
  

• Sampling of the BZ with k-points. Files available at:

  /leonardo_work/EUHPC_TD02_030/siesta-tutorials/day3-Wed/04b-KPointConvergence
  

• The self-consistent-field cycle. Files available at:

  /leonardo_work/EUHPC_TD02_030/siesta-tutorials/day3-Wed/04c-SCF
  

Introductory slides available here: SIESTA-Convergence.pdf.