Result
- class ase2sprkkr.asr.gs.Result(skn1_dir, efermi, cbm, gap_nosoc, evac, gaps_nosoc, dipz, etot, cbm_dir, k_cbm_dir_c, evacdiff, skn2, skn2_dir, stresses, gap_dir, k_vbm_dir_c, k_cbm_c, vbm_dir, vbm, workfunction, forces, skn1, k_vbm_c, gap, gap_dir_nosoc, vacuumlevels)[source]
Container for ground state results.
Examples
>>> res = Result(data=dict(etot=0), strict=False) >>> res.etot 0
Class hierarchy
Constructor
- Parameters:
skn1_dir (Tuple[int, int, int]) –
efermi (float) –
cbm (float) –
gap_nosoc (float) –
evac (float) –
gaps_nosoc (GapsResult) –
dipz (float) –
etot (float) –
cbm_dir (float) –
k_cbm_dir_c (Tuple[float, float, float]) –
evacdiff (float) –
skn2 (Tuple[int, int, int]) –
skn2_dir (Tuple[int, int, int]) –
stresses (ndarray) –
gap_dir (float) –
k_vbm_dir_c (Tuple[float, float, float]) –
k_cbm_c (Tuple[float, float, float]) –
vbm_dir (float) –
vbm (float) –
workfunction (float) –
forces (ndarray) –
skn1 (Tuple[int, int, int]) –
k_vbm_c (Tuple[float, float, float]) –
gap (float) –
gap_dir_nosoc (float) –
vacuumlevels (VacuumLevelResults) –
- __init__(skn1_dir, efermi, cbm, gap_nosoc, evac, gaps_nosoc, dipz, etot, cbm_dir, k_cbm_dir_c, evacdiff, skn2, skn2_dir, stresses, gap_dir, k_vbm_dir_c, k_cbm_c, vbm_dir, vbm, workfunction, forces, skn1, k_vbm_c, gap, gap_dir_nosoc, vacuumlevels)
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 forces: ndarray
Forces on atoms [eV/Angstrom].
- property stresses: ndarray
Stress on unit cell [eV/Angstrom^dim].
- property etot: float
Total energy [eV].
- property evac: float
Vacuum level [eV].
- property evacdiff: float
Vacuum level shift (Vacuum level shift) [eV].
- property dipz: float
Out-of-plane dipole [e * Ang].
- property efermi: float
Fermi level [eV].
- 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 gap_dir_nosoc: float
Direct gap without SOC [eV].
- property gap_nosoc: float
Gap without SOC [eV].
- property gaps_nosoc: GapsResult
Container for bandgap results without SOC.
- 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 workfunction: float
Workfunction [eV]
- property vacuumlevels: VacuumLevelResults
Container for results that relate to vacuum levels.
- key_descriptions: Dict[str, str] = {'cbm': 'Conduction band minimum [eV].', 'cbm_dir': 'Direct conduction band minimum [eV].', 'dipz': 'Out-of-plane dipole [e * Ang].', 'efermi': 'Fermi level [eV].', 'etot': 'Total energy [eV].', 'evac': 'Vacuum level [eV].', 'evacdiff': 'Vacuum level shift (Vacuum level shift) [eV].', 'forces': 'Forces on atoms [eV/Angstrom].', 'gap': 'Band gap [eV].', 'gap_dir': 'Direct band gap [eV].', 'gap_dir_nosoc': 'Direct gap without SOC [eV].', 'gap_nosoc': 'Gap without SOC [eV].', 'gaps_nosoc': 'Container for bandgap results without SOC.', '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.', 'stresses': 'Stress on unit cell [eV/Angstrom^dim].', 'vacuumlevels': 'Container for results that relate to vacuum levels.', 'vbm': 'Valence band maximum [eV].', 'vbm_dir': 'Direct valence band maximum [eV].', 'workfunction': 'Workfunction [eV]'}
- formats = {'ase_webpanel': <function webpanel>}
- _known_data_keys = {'cbm', 'cbm_dir', 'dipz', 'efermi', 'etot', 'evac', 'evacdiff', 'forces', 'gap', 'gap_dir', 'gap_dir_nosoc', 'gap_nosoc', 'gaps_nosoc', 'k_cbm_c', 'k_cbm_dir_c', 'k_vbm_c', 'k_vbm_dir_c', 'skn1', 'skn1_dir', 'skn2', 'skn2_dir', 'stresses', 'vacuumlevels', 'vbm', 'vbm_dir', 'workfunction'}
- strict = True