Result
- class ase2sprkkr.asr.phonons.Result(q_qc, path, minhessianeig, dynamic_stability_phonons, interp_freqs_kl, omega_kl, modes_kl)[source]
Class hierarchy
Constructor
- Parameters:
q_qc (List[Tuple[float, float, float]])
path (BandPath)
minhessianeig (float)
dynamic_stability_phonons (str)
interp_freqs_kl (List[List[float]])
omega_kl (List[List[float]])
modes_kl (List[List[float]])
- __init__(q_qc, path, minhessianeig, dynamic_stability_phonons, interp_freqs_kl, omega_kl, modes_kl)
Instantiate result.
- Parameters:
data (Dict[str, Any]) – Input data to be wrapped.
metadata (dict) – Dictionary containing metadata.
strict (bool or None) – Strictly enforce data entries in data.
- property minhessianeig: float
Minimum eigenvalue of Hessian [eV/Ang^2]
- Type:
KVP
- property dynamic_stability_phonons: str
Phonon dynamic stability (low/high)
- property q_qc: List[Tuple[float, float, float]]
List of momenta consistent with supercell.
- property omega_kl: List[List[float]]
Phonon frequencies.
- property path: BandPath
Interpolated phonon bandstructure path.
- property modes_kl: List[List[float]]
Phonon modes.
- property interp_freqs_kl: List[List[float]]
Interpolated phonon frequencies.
- key_descriptions: Dict[str, str] = {'dynamic_stability_phonons': 'Phonon dynamic stability (low/high)', 'interp_freqs_kl': 'Interpolated phonon frequencies.', 'minhessianeig': 'KVP: Minimum eigenvalue of Hessian [`eV/Ang^2`]', 'modes_kl': 'Phonon modes.', 'omega_kl': 'Phonon frequencies.', 'path': 'Interpolated phonon bandstructure path.', 'q_qc': 'List of momenta consistent with supercell.'}
- formats = {'ase_webpanel': <function webpanel>}
- _known_data_keys = {'dynamic_stability_phonons', 'interp_freqs_kl', 'minhessianeig', 'modes_kl', 'omega_kl', 'path', 'q_qc'}
- strict = True