aiida_quantumespresso.calculations.functions.seekpath_structure_analysis

Calcfunction to primitivize a structure and return high symmetry k-point path through its Brillouin zone.

Module Contents

Functions

seekpath_structure_analysis(structure, **kwargs)	Primitivize the structure with SeeKpath and generate the high symmetry k-point path through its Brillouin zone.
update_structure_with_hubbard(structure, orig_structure)	Update the structure based on Hubbard parameters if the input structure is a HubbardStructureData.

aiida_quantumespresso.calculations.functions.seekpath_structure_analysis.seekpath_structure_analysis(structure, **kwargs)

Primitivize the structure with SeeKpath and generate the high symmetry k-point path through its Brillouin zone.

This calcfunction will take a structure and pass it through SeeKpath to get the normalized primitive cell and the path of high symmetry k-points through its Brillouin zone. Note that the returned primitive cell may differ from the original structure in which case the k-points are only congruent with the primitive cell.

The keyword arguments can be used to specify various Seekpath parameters, such as:

with_time_reversal: True reference_distance: 0.025 recipe: ‘hpkot’ threshold: 1e-07 symprec: 1e-05 angle_tolerance: -1.0

Note that exact parameters that are available and their defaults will depend on your Seekpath version.

aiida_quantumespresso.calculations.functions.seekpath_structure_analysis.update_structure_with_hubbard(structure, orig_structure)

Update the structure based on Hubbard parameters if the input structure is a HubbardStructureData.