# Generate yaml file that shows irreps for phonons using FORCE_SETS
crystod-phonon --irreps --dim 4 4 4 -c 227_PPOSCAR_Si

# Additionally label the irreps at the midpoints of the seekpath k-path
# segments (symmetry lines; ISO-IR labels); this writes phonon_irreps_all.yaml
# instead of phonon_irreps.yaml, so both surveys coexist here
crystod-phonon --irreps --dim 4 4 4 -c 227_PPOSCAR_Si --all-irreps

# Generate yaml file that shows irreps for phonons using FORCE_CONSTANTS.
# The copy made by crystod-example has no FORCE_CONSTANTS (this directory
# of the CrystOD development tree has one, which the FORCE_SETS commands
# above then read as well, see the note at the end). Write it from FORCE_SETS
# with phonopy 4 first (phonopy-init also writes phonopy_disp.yaml, SPOSCAR and
# POSCAR-001, phonopy writes phonopy.yaml).
# With --fc-calc traditional these are the force constants crystod-phonon
# makes from FORCE_SETS: phonon_irreps.yaml is the same up to the ~1e-7 THz
# noise of the acoustic modes at GM (phonopy's default, symfc, shifts the
# frequencies here by up to 5e-7 THz).
phonopy-init -d -c 227_PPOSCAR_Si --dim 4 4 4
phonopy phonopy_disp.yaml --writefc --fc-calc traditional
crystod-phonon --irreps --dim 4 4 4 -c 227_PPOSCAR_Si --readfc

# phonopy, and so crystod-phonon, also reads a FORCE_CONSTANTS found in the
# working directory when --readfc is not given: remove it before running the
# FORCE_SETS commands above again (29_phonon_activity runs them here too).
