phonopy/example/Si-siesta

This is an example of the Siesta interface.

To create supercells with displacements:

% phonopy --siesta -c Si.fdf -d --dim="3 3 3"

A perfect 3x3x3 supercell (supercell.fdf) and one 3x3x3 supercells
(supercell-xxx.in) of the conventional unit cell written in Si.fdf are
created. In addition, disp.yaml file is created. After force
calculation with the crystal structure in supercell-001.fdf, it is
needed to create FORCE_SETS file by

% phonopy --siesta -f disp-001/Si.FA

Here the .FA file contains the forces on atoms calculated by Siesta. The
disp.yaml file has to be put in the current directory. Now you can run
phonon calculation, e.g.,

% phonopy --siesta -c Si.fdf -p --dim="3 3 3" --band="1/2 1/2 1/2  0.0 0.0 0.0  0.0 1/2 1/2  1.0 1.0 1.0"

You can run the run_example.sh bash script to perform all the above commands
and run the Siesta calculation (need to have Siesta installed).
Be aware that this calculation is not converged and serves only to show the workflow
of a siesta-phonopy calculation.