import dill as pickle from ase.build import bulk from gpaw import GPAW, FermiDirac from ase.phonons import Phonons import ase import numpy as np atoms = ase.io.read("moo3_bulk.cif") calc = GPAW(symmetry={'point_group': False}, mode='lcao', basis='szp(dzp)', kpts=(6, 6, 3), convergence={'density': 1e-7}, xc='PBE', # No PBEsol :( occupations=FermiDirac(0.01)) ph = Phonons(atoms, calc, supercell=(3, 3, 2), delta=0.05) ph.run() ph.read(acoustic=True) force_constants = ph.get_force_constant() ph.acoustic(force_constants) force_constants = ph.symmetrize(force_constants) np.save("force_constant.npy", force_constants) with open('phonons.pkl', 'wb') as file: pickle.dump(ph, file)