FHI-aims & phonopy calculations¶

The script phonopy-FHI-aims allows to conveniently employ the infrastructure provided by phonopy in order to calculate phonons with FHI-aims. For compatibility reasons, most parameters are set via the phonon tag in control.in as documented for the FHI-aims internal implementation in the FHI-aims manual. But several additional parameters are also handled via command line options as listed by -h.

Some examples can be found under FHI-aims in the example directory of the phonopy tarball. A subset of them can now also be found among the FHI-aims “testcases” (only available from the developers’ repositories at the moment). They have been slightly modified to also serve as a step-by-step guide.

For questions, please make use of the official FHI-aims forums accessible from here:

https://aimsclub.fhi-berlin.mpg.de