GapsResult
- class ase2sprkkr.asr.gs.GapsResult(k_cbm_c, vbm_dir, efermi, vbm, cbm, skn2_dir, k_cbm_dir_c, cbm_dir, skn1, skn2, k_vbm_c, gap, gap_dir, skn1_dir, k_vbm_dir_c)[source]
Class hierarchy
Constructor
- Parameters:
k_cbm_c (Tuple[float, float, float]) –
vbm_dir (float) –
efermi (float) –
vbm (float) –
cbm (float) –
skn2_dir (Tuple[int, int, int]) –
k_cbm_dir_c (Tuple[float, float, float]) –
cbm_dir (float) –
skn1 (Tuple[int, int, int]) –
skn2 (Tuple[int, int, int]) –
k_vbm_c (Tuple[float, float, float]) –
gap (float) –
gap_dir (float) –
skn1_dir (Tuple[int, int, int]) –
k_vbm_dir_c (Tuple[float, float, float]) –
- __init__(k_cbm_c, vbm_dir, efermi, vbm, cbm, skn2_dir, k_cbm_dir_c, cbm_dir, skn1, skn2, k_vbm_c, gap, gap_dir, skn1_dir, k_vbm_dir_c)
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 gap: float
Band gap [eV].
- property vbm: float
Valence band maximum [eV].
- property cbm: float
Conduction band minimum [eV].
- property gap_dir: float
Direct band gap [eV].
- property vbm_dir: float
Direct valence band maximum [eV].
- property cbm_dir: float
Direct conduction band minimum [eV].
- property k_vbm_c: Tuple[float, float, float]
Scaled k-point coordinates of valence band maximum (VBM).
- property k_cbm_c: Tuple[float, float, float]
Scaled k-point coordinates of conduction band minimum (CBM).
- property k_vbm_dir_c: Tuple[float, float, float]
Scaled k-point coordinates of direct valence band maximum (VBM).
- property k_cbm_dir_c: Tuple[float, float, float]
Scaled k-point coordinates of direct calence band minimum (CBM).
- property skn1: Tuple[int, int, int]
(spin,k-index,band-index)-tuple for valence band maximum.
- property skn2: Tuple[int, int, int]
(spin,k-index,band-index)-tuple for conduction band minimum.
- property skn1_dir: Tuple[int, int, int]
(spin,k-index,band-index)-tuple for direct valence band maximum.
- property skn2_dir: Tuple[int, int, int]
(spin,k-index,band-index)-tuple for direct conduction band minimum.
- property efermi: float
Fermi level [eV].
- key_descriptions: Dict[str, str] = {'cbm': 'Conduction band minimum [eV].', 'cbm_dir': 'Direct conduction band minimum [eV].', 'efermi': 'Fermi level [eV].', 'gap': 'Band gap [eV].', 'gap_dir': 'Direct band gap [eV].', 'k_cbm_c': 'Scaled k-point coordinates of conduction band minimum (CBM).', 'k_cbm_dir_c': 'Scaled k-point coordinates of direct calence band minimum (CBM).', 'k_vbm_c': 'Scaled k-point coordinates of valence band maximum (VBM).', 'k_vbm_dir_c': 'Scaled k-point coordinates of direct valence band maximum (VBM).', 'skn1': '(spin,k-index,band-index)-tuple for valence band maximum.', 'skn1_dir': '(spin,k-index,band-index)-tuple for direct valence band maximum.', 'skn2': '(spin,k-index,band-index)-tuple for conduction band minimum.', 'skn2_dir': '(spin,k-index,band-index)-tuple for direct conduction band minimum.', 'vbm': 'Valence band maximum [eV].', 'vbm_dir': 'Direct valence band maximum [eV].'}
- _known_data_keys = {'cbm', 'cbm_dir', 'efermi', 'gap', 'gap_dir', 'k_cbm_c', 'k_cbm_dir_c', 'k_vbm_c', 'k_vbm_dir_c', 'skn1', 'skn1_dir', 'skn2', 'skn2_dir', 'vbm', 'vbm_dir'}
- strict = True