asr.c2db.hse

Summary

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

• asr.c2db.hse.calculate()

• asr.c2db.hse.main()

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)

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, hse_eigenvalues_soc, calculation)

Parameters

• hse_eigenvalues (List[float]) –

• hse_eigenvalues_soc (List[float]) –

• calculation (asr.calculators.Calculation) –

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)

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(efermi_hse_soc, vbm_hse_nosoc, gap_hse, cbm_hse_nosoc, efermi_hse_nosoc, kcbm, kvbm_nosoc, vbm_hse, gap_dir_hse, kvbm, bandstructure, gap_hse_nosoc, gap_dir_hse_nosoc, kcbm_nosoc, cbm_hse)

Parameters

• efermi_hse_soc (float) –

• vbm_hse_nosoc (float) –

• gap_hse (float) –

• cbm_hse_nosoc (float) –

• efermi_hse_nosoc (float) –

• kcbm (List[float]) –

• kvbm_nosoc (List[float]) –

• vbm_hse (float) –

• gap_dir_hse (float) –

• kvbm (List[float]) –

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

• gap_hse_nosoc (float) –

• gap_dir_hse_nosoc (float) –

• kcbm_nosoc (List[float]) –

• cbm_hse (float) –

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]