kpts
Utilities for k-point handling.
bandgap_to_kspacing ¶
Takes the bandgap energy and computes the required KSPACING value. Refer to https://drive.google.com/file/d/1fUUx0wrrtMRcSss5yv3NiQuC7J5IiEKL/view
Parameters:
-
bandgap
(float
) –The bandgap of the material in eV.
Returns:
-
kspacing
–Value of the KSPACING INCAR tag in inverse angstroms.
Source code in quacc/utils/kpts.py
convert_pmg_kpts ¶
convert_pmg_kpts(
pmg_kpts: PmgKpts,
input_atoms: Atoms,
force_gamma: bool = False,
) -> tuple[list[int], bool]
Shortcuts for pymatgen k-point generation schemes.
Parameters:
-
pmg_kpts
(PmgKpts
) –The pmg_kpts kwargs. Has the following options:
-
{"line_density": float}. This will call
pymatgen.symmetry.bandstructure.HighSymmKpath
withpath_type="latimer_munro"
. Theline_density
value will be set in the.get_kpoints
attribute. -
{"kppvol": float}. This will call
pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_vol
with the given value forkppvol
. -
{"kppa": float}. This will call
pymatgen.io.vasp.inputs.Kpoints.automatic_density
with the given value forkppa
. -
{"length_densities": [float, float, float]}. This will call
pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_lengths
with the given value forlength_densities
.
If multiple options are specified, the most dense k-point scheme will be chosen.
-
-
input_atoms
(Atoms
) –The input atoms.
-
force_gamma
(bool
, default:False
) –Force gamma-centered k-points.
Returns:
-
kpts
–The generated k-points.
-
gamma
–Whether the k-points are gamma-centered.