asr.c2db.hse

Summary

This is the documentation for asr.c2db.hse-recipe. This recipe is comprised of 2 instructions, namely:

Run this recipe through the CLI interface

$ asr run asr.c2db.hse

or as a python module

$ python -m asr.c2db.hse

Detailed description

HSE06 band structure.

Steps

asr.c2db.hse:calculate

asr.c2db.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 HSE06 corrections.

Parameters

  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • kptdensity (float) –

  • emptybands (int) –

Return type

asr.c2db.hse.HSECalculationResult

class asr.c2db.hse.HSECalculationResult(hse_eigenvalues_soc, calculation, hse_eigenvalues)[source]
Parameters

  • hse_eigenvalues_soc (List[float]) –

  • calculation (asr.calculators.Calculation) –

  • hse_eigenvalues (List[float]) –

property calculation: asr.calculators.Calculation

Calculation object

property hse_eigenvalues: List[float]

HSE eigenvalues without SOC.

property hse_eigenvalues_soc: List[float]

HSE eigenvalues with SOC.

asr.c2db.hse

asr.c2db.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

  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • bsrestart (dict) –

  • kptpath (Optional[str]) –

  • npoints (int) –

  • kptdensity (float) –

  • emptybands (int) –

Return type

asr.c2db.hse.Result

class asr.c2db.hse.Result(cbm_hse, kcbm, kvbm, kvbm_nosoc, gap_dir_hse_nosoc, efermi_hse_nosoc, vbm_hse_nosoc, cbm_hse_nosoc, efermi_hse_soc, gap_hse, vbm_hse, kcbm_nosoc, gap_dir_hse, gap_hse_nosoc, bandstructure)[source]
Parameters

  • cbm_hse (float) –

  • kcbm (List[float]) –

  • kvbm (List[float]) –

  • kvbm_nosoc (List[float]) –

  • gap_dir_hse_nosoc (float) –

  • efermi_hse_nosoc (float) –

  • vbm_hse_nosoc (float) –

  • cbm_hse_nosoc (float) –

  • efermi_hse_soc (float) –

  • gap_hse (float) –

  • vbm_hse (float) –

  • kcbm_nosoc (List[float]) –

  • gap_dir_hse (float) –

  • gap_hse_nosoc (float) –

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

property bandstructure: ase.spectrum.band_structure.BandStructure

HSE06 bandstructure.

property cbm_hse: float

Conduction band minimum (HSE06) [eV]

Type

KVP

property cbm_hse_nosoc: float

Conduction band minimum w/o soc. (HSE06) [eV]

property efermi_hse_nosoc: float

Fermi level w/o soc. (HSE06) [eV]

property efermi_hse_soc: float

Fermi level (HSE06) [eV]

property gap_dir_hse: float

Direct band gap (HSE06) [eV]

Type

KVP

property gap_dir_hse_nosoc: float

Direct gap w/o soc. (HSE06) [eV]

property gap_hse: float

Band gap (HSE06) [eV]

Type

KVP

property gap_hse_nosoc: float

Band gap w/o soc. (HSE06) [eV]

property kcbm: List[float]

k-point of HSE06 conduction band minimum

property kcbm_nosoc: List[float]

k-point of HSE06 conduction band minimum w/o soc

property kvbm: List[float]

k-point of HSE06 valence band maximum

property kvbm_nosoc: List[float]

k-point of HSE06 valence band maximum w/o soc

property vbm_hse: float

Valence band maximum (HSE06) [eV]

Type

KVP

property vbm_hse_nosoc: float

Valence band maximum w/o soc. (HSE06) [eV]