phonopy/example/diamond-FHI-aims/README.md

This is a minimal example on how to run phonopy with FHI-aims as the force calculator:

1. Create the (one) displaced supercell structure(s): phonopy -d --dim="2 2 2" --aims

2. Copy the generated supercells into folders containing one geometry.in (rename!) and one control.in. The control.in should contain compute_forces .true. or similar. Run the calculations in each folder, producing, e.g., one aims.out file in each. In this example we provide an example calculation for the generated displacement in disp-001/aims.out

3. Collect the forces: phonopy -f disp-???/aims.out

4. Calculate phonon dispersion data into band.yaml and save band.pdf: phonopy -p -s band.conf

Have fun and read the docs: https://phonopy.github.io/phonopy/