asr.hse

HSE band structure.

Functions

asr.hse.MP_interpolate(calc, delta_skn, lb, ub)[source]

Interpolate corrections to band patch.

Calculates band stucture along the same band path used for PBE by interpolating a correction onto the PBE band structure.

asr.hse.get_kpts_size(atoms, kptdensity)[source]

Find reasonable monkhorst-pack size which hits high symmetry points.

asr.hse.hse(kptdensity, emptybands)[source]
asr.hse.hse_spinorbit(dct, calc)[source]
asr.hse.plot_bs(row, filename, *, bs_label, efermi, data, vbm, cbm)[source]
asr.hse.plot_bs_hse(row, filename)[source]
asr.hse.webpanel(result, row, key_descriptions)[source]

Classes

class asr.hse.Result(kcbm_nosoc, efermi_hse_soc, vbm_hse, vbm_hse_nosoc, cbm_hse_nosoc, gap_dir_hse_nosoc, cbm_hse, gap_dir_hse, kvbm, kcbm, efermi_hse_nosoc, kvbm_nosoc, bandstructure, gap_hse, gap_hse_nosoc)[source]
property bandstructure

HSE bandstructure.

Return type

ase.spectrum.band_structure.BandStructure

property cbm_hse

Conduction band minimum (HSE) [eV]

Type

KVP

Return type

float

property cbm_hse_nosoc

Conduction band minimum w/o soc. (HSE) [eV]

Return type

float

property efermi_hse_nosoc

Fermi level w/o soc. (HSE) [eV]

Return type

float

property efermi_hse_soc

Fermi level (HSE) [eV]

Return type

float

property gap_dir_hse

Direct band gap (HSE) [eV]

Type

KVP

Return type

float

property gap_dir_hse_nosoc

Direct gap w/o soc. (HSE) [eV]

Return type

float

property gap_hse

Band gap (HSE) [eV]

Type

KVP

Return type

float

property gap_hse_nosoc

Band gap w/o soc. (HSE) [eV]

Return type

float

property kcbm

k-point of HSE conduction band minimum

Return type

typing.List[float]

property kcbm_nosoc

k-point of HSE conduction band minimum w/o soc

Return type

typing.List[float]

property kvbm

k-point of HSE valence band maximum

Return type

typing.List[float]

property kvbm_nosoc

k-point of HSE valence band maximum w/o soc

Return type

typing.List[float]

property vbm_hse

Valence band maximum (HSE) [eV]

Type

KVP

Return type

float

property vbm_hse_nosoc

Valence band maximum w/o soc. (HSE) [eV]

Return type

float