HSEBSSetGenerator¶
- class atomate2.vasp.sets.core.HSEBSSetGenerator(structure=None, config_dict=<factory>, files_to_transfer=<factory>, user_incar_settings=<factory>, user_kpoints_settings=<factory>, user_potcar_settings=<factory>, constrain_total_magmom=False, sort_structure=True, user_potcar_functional=None, force_gamma=True, reduce_structure=None, vdw=None, use_structure_charge=False, standardize=False, sym_prec=0.1, international_monoclinic=True, validate_magmom=True, inherit_incar=False, auto_kspacing=False, auto_ismear=True, auto_ispin=True, auto_lreal=False, auto_metal_kpoints=True, bandgap_tol=0.0001, bandgap=None, prev_incar=None, prev_kpoints=None, _valid_potcars=None, mode='gap', dedos=0.02, reciprocal_density=64, line_density=20, zero_weighted_reciprocal_density=100, optics=False, nbands_factor=1.2, added_kpoints=<factory>)[source]¶
Bases:
VaspInputGeneratorClass to generate VASP HSE06 band structure input sets.
HSE06 band structures must be self-consistent. A band structure along symmetry lines for instance needs BOTH a uniform grid with appropriate weights AND a path along the lines with weight 0.
Thus, the “uniform” mode is just like regular static SCF but allows adding custom kpoints (e.g., corresponding to known VBM/CBM) to the uniform grid that have zero weight (e.g., for better gap estimate).
The “gap” mode behaves just like the “uniform” mode, however, if starting from a previous calculation, the VBM and CBM k-points will automatically be added to
added_kpoints.The “line” mode is just like Uniform mode, but additionally adds k-points along symmetry lines with zero weight.
The “uniform_dense” mode employs are regular weighted k-point mesh, in addition to a zero-weighted uniform mesh with higher density.
Note
By default the hybrid input sets use ALGO = Normal which is only efficient for VASP 6.0 and higher. See https://www.vasp.at/wiki/index.php/LFOCKACE for more details.
- Parameters:
mode (str) – Type of band structure mode. Options are “line”, “uniform”, “gap”, or “uniform_dense”.
dedos (float) – Energy difference used to set NEDOS, based on the total energy range.
reciprocal_density (float) – Density of k-mesh by reciprocal volume.
line_density (float) – Line density for line mode band structure.
zero_weighted_reciprocal_density (float) – Density of uniform zero weighted k-point mesh.
optics (bool) – Whether to add LOPTICS (used for calculating optical response).
nbands_factor (float) – Multiplicative factor for NBANDS when starting from a previous calculation. Choose a higher number if you are doing an LOPTICS calculation.
added_kpoints (list[Vector3D]) – A list of kpoints in fractional coordinates to add as zero-weighted points.
**kwargs – Other keyword arguments that will be passed to
VaspInputGenerator.structure (Structure | None)
config_dict (dict)
files_to_transfer (dict)
user_incar_settings (dict)
user_kpoints_settings (dict)
user_potcar_settings (dict)
constrain_total_magmom (bool)
sort_structure (bool)
user_potcar_functional (UserPotcarFunctional)
force_gamma (bool)
reduce_structure (Literal['niggli', 'LLL'] | None)
vdw (str | None)
use_structure_charge (bool)
standardize (bool)
sym_prec (float)
international_monoclinic (bool)
validate_magmom (bool)
auto_kspacing (bool)
auto_ismear (bool)
auto_ispin (bool)
auto_lreal (bool)
auto_metal_kpoints (bool)
bandgap_tol (float)
bandgap (float | None)
prev_kpoints (str | Kpoints | None)
_valid_potcars (Sequence[str] | None)