generate_frequencies_eigenvectors

atomate2.common.jobs.phonons.generate_frequencies_eigenvectors(structure, supercell_matrix, displacement, sym_reduce, symprec, use_symmetrized_structure, kpath_scheme, code, displacement_data, total_dft_energy, epsilon_static=None, born=None, **kwargs)[source]

Analyze the phonon runs and summarize the results.

Parameters:

  • structure (Structure object) – Fully optimized structure used for phonon runs

  • supercell_matrix (np.array) – array to describe supercell

  • displacement (float) – displacement in Angstrom used for supercell computation

  • sym_reduce (bool) – if True, symmetry will be used in phonopy

  • symprec (float) – precision to determine symmetry

  • use_symmetrized_structure (str) – primitive, conventional, None are allowed

  • kpath_scheme (str) – kpath scheme for phonon band structure computation

  • code (str) – code to run computations

  • displacement_data (dict) – outputs from displacements

  • total_dft_energy (float) – total DFT energy in eV per cell

  • epsilon_static (Matrix3D) – The high-frequency dielectric constant

  • born (Matrix3D) – Born charges

  • kwargs (dict) – Additional parameters that are passed to PhononBSDOSDoc.from_forces_born

Return type:

PhononBSDOSDoc