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phonons by QE + visualizer

This page is little more than a placeholder, to be expanded in the future. Quantum Espresso has a procedure to calculate phonons as well, pretty much in the same way as Phonopy. After a regular pw.x calculation, the sequence ph.x ==> q2r.x ==> matdyn.x has to be followed. The latter produces an output file *.modes, which together with the input file for pw.x can be uploaded to the Interactive Phonon Visualizer at Materials Cloud. There you can select a phonon on the dispersion graph, and the corresponding motion of the atoms is displayed. A not always up to date manual on phonons with QE is available here.

If you feel like writing a step by step guide for performing such a calculation — for instance for the Si-lonsdaleite crystal as done here with Phonopy — then you are most welcome to do so. It’s an interesting exercise for you, and your guide will be helpful for future students. If you send it to me, I will upload it here.

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