Attempted to reproduce the following results, but using the FHI-aims all-electron DFT code instead of the Quantum Espresso plane-wave DFT code:
Started by extracting geometries for the three systems from the QE input files. Ran convergence tests on the encapsulated system to determine the accuracy of basis set that would be required for calculations. Ran geometry optimisations on the three systems and their unit cells. Calculated electronic band structures for the three systems. Used FHI-vibes to calculate phonon dispersion of encapsulated system. Experienced difficulties with this step, so didn't get to reproducing the other two results.
Not familiar with Quantum Espresso or phonon calculations.
FHI-aims DFT code already installed on Sulis HPC, had to install FHI-vibes Python package (includes Phonopy package).