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: