Practical sessions using Siesta

Updated September 2017

  1. Basic exercises

  2. Setting up the atomic structure

  3. Pseudos (work done in deep collaboration with Alberto García)

  4. Basis sets

  5. Converging the simulations

  6. Computing structural and electronic properties of materials

  7. Computing vibrational properties of materials

  8. Molecular Dynamics

  9. Playing with the electrostatic boundary conditions

  10. Interface with WANNIER90

  11. Complete characterization of a material: the case of SrTiO3

  12. LDA+U: the case of NiO

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