Phonons

A minimal example configuration file for janus phonons is:

arch: mace_mp

struct: "tests/data/NaCl.cif"

An example configuration file with all parameters set for janus phonons is:

arch: mace_mp
device: cpu
model: "tests/models/mace_mp_small.model"
calc_kwargs:
  dispersion: True

struct: "tests/data/NaCl.cif"
supercell: 2 2 2
displacement: 0.01
displacement_kwargs:
  is_plusminus: True
mesh:
  - 10
  - 10
  - 10
bands: True
n_qpoints: 0
qpoint_file: null
symmetrize: True
minimize: True
fmax: 0.01
minimize_kwargs:
  filter_kwargs:
    constant_volume: False
hdf5: True
plot_to_file: True
write_full: True

dos: True
dos_kwargs:
  freq_min: -1
  freq_max: 0

pdos: True
pdos_kwargs:
  xyz_projection: True

thermal: True
temp_min: 0
temp_max: 100
temp_step: 10

file_prefix: NaCl
read_kwargs:
  index: "0"

log: phonons-log.yml
summary: phonons-summary.yml
tracker: False