GruneisenParameterDocument¶
- pydantic model atomate2.common.schemas.gruneisen.GruneisenParameterDocument[source]¶
Collection to data from the Grueneisen computation.
- field gruneisen_parameter_inputs: GruneisenInputDirs = None¶
The directories where the phonon jobs were run.
- field phonon_runs_has_imaginary_modes: PhononRunsImaginaryModes | None = None¶
Collection indicating whether the structures from the phonon runs have imaginary modes
- field gruneisen_band_structure: GruneisenPhononBandStructureSymmLine | None = None¶
Grueneisen phonon band structure symmetry line object
- field derived_properties: GruneisenDerivedProperties | None = None¶
Properties derived from the Grueneisen parameter.
- classmethod from_phonon_yamls(phonopy_yaml_paths_dict, structure, kpath_scheme, mesh, phonon_imaginary_modes_info, symprec, code, compute_gruneisen_param_kwargs)[source]¶
Generate the GruneisenParameterDocument from phonopy yamls.
- Parameters:
phonopy_yaml_paths_dict (dict) – phonopy yaml files path for ground, expanded and contracted structure phonon runs
structure (.Structure) – pymatgen structure object at ground state
kpath_scheme (str) – scheme to generate kpoints. Please be aware that you can only use seekpath with any kind of cell Otherwise, please use the standard primitive structure Available schemes are: “seekpath”, “hinuma”, “setyawan_curtarolo”, “latimer_munro”. “seekpath” and “hinuma” are the same definition but seekpath can be used with any kind of unit cell as it relies on phonopy to handle the relationship to the primitive cell and not pymatgen
mesh (float or int or tuple(int, int, int)) – kpoint density (float, int) or sampling mesh (tuple(int, int, int))
phonon_imaginary_modes_info (dict) – dict with bool indicating if structure has imaginary modes
symprec (float) – Symmetry precision for symmetry checks and phonon runs.
code (str) – Code to compute forces
compute_gruneisen_param_kwargs (dict) – kwargs for phonopy Grueneisen api and pymatgen plotters
- Return type:
.GruneisenParameterDocument