Learning Resources
Below are two (for now) tutorials prepared for students and collaborators. Each page contains step‑by‑step explanations and example workflows.
Tutorial 1 targets beginners to intermediate users of SIESTA. It covers basic runs, k-points convergence, bulk and slab geometry optimization, surface reconstructions, density of states, and workfucntion. The second part, Tutorial 2 deals with nudged elestic band (NEB) calculations.
The tutorials utilize the atomistic simulation enviroment (ASE) python wrapper for SIESTA. All cells are supposed to run separately, but in sequence, there are no global variables. The tutorial requires SIESTA 5.2.4 and ASE (3.29 not strict). A few python packages should be installed like matplotlib, pymatgen, etc. You will need a proper instalation and linking between ASE and SIESTA, described in the ASE manuals. You will need to download and adjust the path to the pseudopotential files, the tutorial used pseudodojo SIESTA PBE pseudopotentials. Basic understanding of python is required. Once you go through it, you will enjoy coding computational materials science!