HSEBSSetGenerator#
- class atomate2.vasp.sets.core.HSEBSSetGenerator(user_incar_settings=<factory>, user_kpoints_settings=<factory>, user_potcar_settings=<factory>, user_potcar_functional=None, auto_ismear=True, auto_ispin=True, auto_lreal=False, auto_kspacing=False, auto_metal_kpoints=True, constrain_total_magmom=False, validate_magmom=True, use_structure_charge=False, sort_structure=True, force_gamma=True, symprec=0.1, vdw=None, config_dict=<factory>, inherit_incar=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:
VaspInputGenerator
Class 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
.user_incar_settings (dict) –
user_kpoints_settings (dict | Kpoints) –
user_potcar_settings (dict) –
user_potcar_functional (str) –
auto_ismear (bool) –
auto_ispin (bool) –
auto_lreal (bool) –
auto_metal_kpoints (bool) –
constrain_total_magmom (bool) –
validate_magmom (bool) –
use_structure_charge (bool) –
sort_structure (bool) –
force_gamma (bool) –
symprec (float) –
vdw (str) –
config_dict (dict) –
inherit_incar (bool) –
- get_kpoints_updates(structure, prev_incar=None, bandgap=0.0, vasprun=None, outcar=None)[source]#
Get updates to the kpoints configuration for a VASP HSE06 band structure job.
Note, these updates will be ignored if the user has set user_kpoint_settings.
- Parameters:
- Returns:
A dictionary of updates to apply to the KPOINTS config.
- Return type: