aiida_quantumespresso.calculations.functions.create_kpoints_from_distance#
Calculation function to compute a k-point mesh for a structure with a guaranteed minimum k-point distance.
Module Contents#
Functions#
|
Generate a uniformly spaced kpoint mesh for a given structure. |
- aiida_quantumespresso.calculations.functions.create_kpoints_from_distance.create_kpoints_from_distance(structure, distance, force_parity)[source]#
Generate a uniformly spaced kpoint mesh for a given structure.
The spacing between kpoints in reciprocal space is guaranteed to be at least the defined distance.
- Parameters:
structure – the StructureData to which the mesh should apply
distance – a Float with the desired distance between kpoints in reciprocal space
force_parity – a Bool to specify whether the generated mesh should maintain parity
- Returns:
a KpointsData with the generated mesh