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
- Return type
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.
- 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)[source]¶
- Parameters
- property bandstructure: ase.spectrum.band_structure.BandStructure¶
HSE06 bandstructure.