compute_gruneisen_param

atomate2.common.jobs.gruneisen.compute_gruneisen_param(code, phonopy_yaml_paths_dict, phonon_imaginary_modes_info, kpath_scheme, symprec, mesh=(20, 20, 20), structure=None, **compute_gruneisen_param_kwargs)[source]

Compute Grueneisen parameters from phonon runs.

Requires phonopy yaml files from ground, expanded and contracted structures.

Parameters:

  • code (str) – Code to compute forces

  • phonopy_yaml_paths_dict (dict[str, Path]) – phonopy yaml files path for ground, expanded and contracted structure phonon runs

  • phonon_imaginary_modes_info (dict[str, bool]) – dict with bool indicating if structure has imaginary modes

  • 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

  • symprec (float) – Symmetry precision for symmetry checks and phonon runs.

  • mesh (float or int or tuple(int, int, int)) – kpoint density (float, int) or sampling mesh (tuple(int, int, int))

  • structure (.Structure) – pymatgen structure object at ground state

  • compute_gruneisen_param_kwargs – kwargs for phonopy Grueneisen api and pymatgen plotters

Return type:

.GruneisenParameterDocument