######### get new phonon object ########## # import ss_phonopy as ssp phonon = ssp.calc_phonon( calc, phonon, acoustic_sum_rule=acou_sum_rule, rot_sum_rule=rot_sum_rule, r_cut=r_cut, # F_0_correction=True, # verbose=True, # ase_calc=ase_calc, cp_files=cp_files, ) if masses is not None: phonon.masses = masses if nac: phonon.dynamical_matrix.show_nac_message() ######### Band structure ########## from ase.dft.kpoints import ibz_points # points = ibz_points['orthorhombic'] # G = points['Gamma'] # R = points['R'] # S = points['S'] # T = points['T'] # U = points['U'] # X = points['X'] # Y = points['Y'] # Z = points['Z'] # path = [[G, X], [X, S], [S, Y], [Y, G]]