Plugin for Quantum ESPRESSO

Quantum ESPRESSO, one of the MaX flagship codes, is a popular and powerful DFT simulation code. The aiida-quantumespresso package (documentation here) provides not only plugins to make sure that all codes of Quantum ESPRESSO can be used with AiiDA (including pw.,x, cp.x, neb.x, ph.x, and most of the post-processing tools), but also a number of powerful automated workflows.

Examples of these workflows include the automatic calculation of relaxed crystal structures, magnetic properties, electronic band structures, phonon modes and properties, including automatic error checking and restarting.

All these workflows are at the core of simulations routinely run by researchers – they are now encoded in workflows and can be easily reused as building blocks in more complex research projects.

Example of the calculation of the total magnetization of about 50 perovskites, comparing three different functionals (LDA, PBE, PBESOL), calculated using the workflows provided in the aiida-quantumespresso plugin.