Program for Siesta Tutorial

ZCAM, Zaragoza

June 16-19 2014

There will be “theory” talks in the morning before the coffee break, “how-to” talks before lunch, and “hands-on” sessions in the afternoon.

Speaker's codes:

   EA:  Emilio Artacho, Nanogune (San Sebastián), and University of Cambridge

  MFS:  Mariví Fernández-Serra, SUNY at Stony Brook

   AG:  Alberto García, ICMAB-CSIC, Barcelona

   JJ:  Javier Junquera, University of Cantabria, Santander

   GH:  Georg Huhs, Barcelona Supercomputing Center

   JS:  Jose Soler, Universidad Autónoma de Madrid

DAY 1

(Registration: 9.00-9:30)

(AG)     9:30 * Introduction to the role of first-principles calculations

(EA)    10:15 * DFT and general notions about first-principles codes

11:00 Coffee break

(JJ+AG) 11:30 * Examples of practical calculations with SIESTA

                (Typical runs and preview of visualizations)

13:00 Lunch

15:00 Practical sessions: Hands-on  (including set up in this first one)

    (Simple exercises of basic executions and visualizations)

DAY 2

(JS)     9:00 * Overview of the internals of SIESTA

(JJ)    10:00 * Pseudopotentials and basis sets

11:00 Coffee break

(AG)    11:30 * How to generate pseudopotentials

(EA)    12:15 * Overview of basis-set options

13:00 Lunch

15:00 Practical sessions

    Hands-on generation and analysis of pseudopotentials and basis-sets.

DAY 3

(JS)     9:00 * More internal details: H, S, grid, k-points

(AG)     9:45 * Solvers: diagonalization, O(N).Newer solvers: OMM, PEXSI

(GH)    10:30 * Parallelization issues (preview)

11:00 Coffee break

(JS)    11:30 * Convergence issues

(GH)    12:30 * Parallel execution

13:00 Lunch

15:00 Practical sessions

    Electronic structure examples (with visualization and analysis)

    DOS, (fat)band structures, charge density plotting,

    bonding analysis...

DAY 4

(EA)     9:00 * Calculation of Forces/Stress — Geometry optimization

(MFS)    9:30 * Molecular Dynamics

(JJ)    10:30 * Phonons

11:00 Coffee break

(JS)    11:30 * Molecular dynamics: brief examples and analysis

(JJ)    12:15 * Phonons: practical issues

13:00 Lunch

15:00 Practical sessions

    Variable geometry examples (relaxations, molecular dynamics). Phonons.