How can I calculate the electronic band structure with SIESTA?
There are some extra parameters you must include in your SIESTA input file to calculate electronic band structures. These parameters are “BandLinesScale”, and the data block “BandLines”.
The data block “BandLines” is used to specify the lines along which band energies are calculated. These lines are usually defined along high-symmetry directions.
“BandLinesScale” specifies the scale of the k-vectors that are given in BandLines.
One of the self-explained SIESTA tutorials collected in Prof. Javier Junquera’s web page addresses how to compute the band structure with Siesta.
http://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Hands-on-session.html
SIMUNE has also developed a set of SIESTA tutorials to guide the user during the learning process of the SIESTA code. The calculation of band structure is explained step-by-step in the tutorial T6 - Optimization of material properties - Band Structure that can be downloaded from SIMUNE tutorial web page.