phonon.symmetrize_force_constants(settings.get_fc_symmetry_iteration())
# Write FORCE_CONSTANTS
if settings.get_is_force_constants() == "write":
if settings.get_is_hdf5():
file_IO.write_force_constants_to_hdf5(phonon.get_force_constants())
if log_level > 0:
print("Force constants are written into force_constants.hdf5.")
else:
file_IO.write_FORCE_CONSTANTS(phonon.get_force_constants())
if log_level > 0:
print("Force constants are written into FORCE_CONSTANTS.")
# Show the rotational invariance condition (just show!)
if settings.get_is_rotational_invariance():
phonon.get_rotational_condition_of_fc()
# Atomic species without mass case
symbols_with_no_mass = []
if primitive.get_masses() is None:
for s in primitive.get_chemical_symbols():
if (atom_data[symbol_map[s]][3] is None
and s not in symbols_with_no_mass):
symbols_with_no_mass.append(s)
print_error_message(
"Atomic mass of \'%s\' is not implemented in phonopy." % s)
print_error_message("MASS tag can be used to set atomic masses.")
if len(symbols_with_no_mass) > 0:
if log_level > 0:
print_end()
