Result
- class ase2sprkkr.asr.hse.Result(kcbm_nosoc, cbm_hse, vbm_hse_nosoc, cbm_hse_nosoc, kvbm_nosoc, gap_dir_hse, gap_hse, efermi_hse_soc, bandstructure, kcbm, efermi_hse_nosoc, vbm_hse, gap_dir_hse_nosoc, gap_hse_nosoc, kvbm)[source]
Class hierarchy
Constructor
- Parameters:
kcbm_nosoc (List[float]) –
cbm_hse (float) –
vbm_hse_nosoc (float) –
cbm_hse_nosoc (float) –
kvbm_nosoc (List[float]) –
gap_dir_hse (float) –
gap_hse (float) –
efermi_hse_soc (float) –
bandstructure (BandStructure) –
kcbm (List[float]) –
efermi_hse_nosoc (float) –
vbm_hse (float) –
gap_dir_hse_nosoc (float) –
gap_hse_nosoc (float) –
kvbm (List[float]) –
- __init__(kcbm_nosoc, cbm_hse, vbm_hse_nosoc, cbm_hse_nosoc, kvbm_nosoc, gap_dir_hse, gap_hse, efermi_hse_soc, bandstructure, kcbm, efermi_hse_nosoc, vbm_hse, gap_dir_hse_nosoc, gap_hse_nosoc, kvbm)
Instantiate result.
- Parameters:
data (Dict[str, Any]) – Input data to be wrapped.
metadata (dict) – Dictionary containing metadata.
strict (bool or None) – Strictly enforce data entries in data.
- property vbm_hse_nosoc: float
Valence band maximum w/o soc. (HSE) [eV]
- property cbm_hse_nosoc: float
Conduction band minimum w/o soc. (HSE) [eV]
- property gap_dir_hse_nosoc: float
Direct gap w/o soc. (HSE) [eV]
- property gap_hse_nosoc: float
Band gap w/o soc. (HSE) [eV]
- property kvbm_nosoc: List[float]
k-point of HSE valence band maximum w/o soc
- property kcbm_nosoc: List[float]
k-point of HSE conduction band minimum w/o soc
- property vbm_hse: float
Valence band maximum (HSE) [eV]
- Type:
KVP
- property cbm_hse: float
Conduction band minimum (HSE) [eV]
- Type:
KVP
- property gap_dir_hse: float
Direct band gap (HSE) [eV]
- Type:
KVP
- property gap_hse: float
Band gap (HSE) [eV]
- Type:
KVP
- property kvbm: List[float]
k-point of HSE valence band maximum
- property kcbm: List[float]
k-point of HSE conduction band minimum
- property efermi_hse_nosoc: float
Fermi level w/o soc. (HSE) [eV]
- property efermi_hse_soc: float
Fermi level (HSE) [eV]
- property bandstructure: BandStructure
HSE bandstructure.
- key_descriptions: Dict[str, str] = {'bandstructure': 'HSE bandstructure.', 'cbm_hse': 'KVP: Conduction band minimum (HSE) [eV]', 'cbm_hse_nosoc': 'Conduction band minimum w/o soc. (HSE) [eV]', 'efermi_hse_nosoc': 'Fermi level w/o soc. (HSE) [eV]', 'efermi_hse_soc': 'Fermi level (HSE) [eV]', 'gap_dir_hse': 'KVP: Direct band gap (HSE) [eV]', 'gap_dir_hse_nosoc': 'Direct gap w/o soc. (HSE) [eV]', 'gap_hse': 'KVP: Band gap (HSE) [eV]', 'gap_hse_nosoc': 'Band gap w/o soc. (HSE) [eV]', 'kcbm': 'k-point of HSE conduction band minimum', 'kcbm_nosoc': 'k-point of HSE conduction band minimum w/o soc', 'kvbm': 'k-point of HSE valence band maximum', 'kvbm_nosoc': 'k-point of HSE valence band maximum w/o soc', 'vbm_hse': 'KVP: Valence band maximum (HSE) [eV]', 'vbm_hse_nosoc': 'Valence band maximum w/o soc. (HSE) [eV]'}
- formats = {'ase_webpanel': <function webpanel>}
- _known_data_keys = {'bandstructure', 'cbm_hse', 'cbm_hse_nosoc', 'efermi_hse_nosoc', 'efermi_hse_soc', 'gap_dir_hse', 'gap_dir_hse_nosoc', 'gap_hse', 'gap_hse_nosoc', 'kcbm', 'kcbm_nosoc', 'kvbm', 'kvbm_nosoc', 'vbm_hse', 'vbm_hse_nosoc'}
- strict = True