asr.hse

Summary

This is the documentation for asr.hse-recipe. This recipe is comprised of 2 instructions, namely:

Run this recipe through the CLI interface

$ asr run asr.hse

or as a python module

$ python -m asr.hse

Detailed description

HSE band structure.

Steps

asr.hse:calculate

asr.hse.calculate(atoms, calculator={'charge': 0, 'convergence': {'bands': 'CBM+3.0'}, 'kpts': {'density': 12.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'nbands': '200%', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'txt': 'gs.txt', 'xc': 'PBE'}, kptdensity=8.0, emptybands=20)[source]

Calculate HSE corrections.

Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • kptdensity (float) –

  • emptybands (int) –

Return type

asr.hse.HSECalculationResult

class asr.hse.HSECalculationResult(hse_eigenvalues_soc, hse_eigenvalues, calculation)[source]
Parameters
  • hse_eigenvalues_soc (List[float]) –

  • hse_eigenvalues (List[float]) –

  • calculation (asr.calculators.Calculation) –

property calculation: asr.calculators.Calculation

Calculation object

Return type

asr.calculators.Calculation

property hse_eigenvalues: List[float]

HSE eigenvalues without SOC.

Return type

typing.List[float]

property hse_eigenvalues_soc: List[float]

HSE eigenvalues with SOC.

Return type

typing.List[float]

asr.hse

asr.hse.main(atoms, calculator={'charge': 0, 'convergence': {'bands': 'CBM+3.0'}, 'kpts': {'density': 12.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'nbands': '200%', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'txt': 'gs.txt', 'xc': 'PBE'}, bsrestart={'convergence': {'bands': - 10}, 'fixdensity': True, 'nbands': - 20, 'symmetry': 'off', 'txt': 'bs.txt'}, kptpath=None, npoints=400, kptdensity=8.0, emptybands=20)[source]

Interpolate HSE band structure along a given path.

Parameters
Return type

asr.hse.Result

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

  • vbm_hse (float) –

  • gap_dir_hse (float) –

  • kvbm (List[float]) –

  • gap_hse_nosoc (float) –

  • vbm_hse_nosoc (float) –

  • kcbm_nosoc (List[float]) –

  • gap_hse (float) –

  • kcbm (List[float]) –

  • efermi_hse_nosoc (float) –

  • efermi_hse_soc (float) –

  • bandstructure (ase.spectrum.band_structure.BandStructure) –

  • kvbm_nosoc (List[float]) –

  • gap_dir_hse_nosoc (float) –

  • cbm_hse (float) –

property bandstructure: ase.spectrum.band_structure.BandStructure

HSE bandstructure.

Return type

ase.spectrum.band_structure.BandStructure

property cbm_hse: float

Conduction band minimum (HSE) [eV]

Type

KVP

Return type

float

property cbm_hse_nosoc: float

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

Return type

float

property efermi_hse_nosoc: float

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

Return type

float

property efermi_hse_soc: float

Fermi level (HSE) [eV]

Return type

float

property gap_dir_hse: float

Direct band gap (HSE) [eV]

Type

KVP

Return type

float

property gap_dir_hse_nosoc: float

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

Return type

float

property gap_hse: float

Band gap (HSE) [eV]

Type

KVP

Return type

float

property gap_hse_nosoc: float

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

Return type

float

property kcbm: List[float]

k-point of HSE conduction band minimum

Return type

typing.List[float]

property kcbm_nosoc: List[float]

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

Return type

typing.List[float]

property kvbm: List[float]

k-point of HSE valence band maximum

Return type

typing.List[float]

property kvbm_nosoc: List[float]

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

Return type

typing.List[float]

property vbm_hse: float

Valence band maximum (HSE) [eV]

Type

KVP

Return type

float

property vbm_hse_nosoc: float

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

Return type

float