The SIESTA program is able to perform, in a single run, the computation of the electronic structure, the optional relaxation of the input structure, and a final analysis step in which a variety of magnitudes can be computed: band structures, projected densities of states, etc.
The operations to be carried out are specified in a very flexible input format.
The AiiDA-SIESTA Interface has been designed to run the most general SIESTA calculations through AiiDA workflows, with support for most of the available options (limited only by corresponding support in the parser).
Free and Open Source Software. This GPLsoftware can be exploited for electronic structure calculations and ab initio molecular dynamics simulation consulting services.
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