custodian.vasp.utils module¶
Utility methods for VASP error handlers.
custodian.vasp.utils.increase_k_point_density(kpoints: Kpoints | dict | float, structure: Structure, factor: float = 0.1, max_inc: int = 500, min_kpoints: int = 1, force_gamma: bool = True)¶
Inputs:
: kpoints (Kpoints, dict, float, int) :
: If a dict or Kpoints object: original Kpoints used in the calculation
If a float: the original KSPACING used in the calculation
structure (Structure) : associated structure
factor (float) : factor used to increase k-point density.
The first increase uses approximately (1 + factor) higher k-point density. The second increase: ~ (1 + 2*factor) higher k-kpoint density, etc. max_inc (int) : before giving up
min_kpoints (int): The minimum permitted number of k-points. : Can be useful if using the tetrahedron method, where at least 4 k-points are needed.
force_gamma (bool) = True: whether to use Gamma-centered or : Monkhorst-Pack grids
Outputs: : dict : : The new Kpoints object / KSPACING consistent with constraints. If an empty dict, no new k-point mesh could be found.