asr.gw

DFT GW.

Functions

asr.gw.get_kpts_size(atoms, kptdensity)[source]

Try to get a reasonable monkhorst size which hits high symmetry points.

asr.gw.plot_bs_gw(row, filename)[source]
asr.gw.webpanel(result, row, key_descriptions)[source]

Classes

class asr.gw.Result(kcbm, efermi_gw_soc, gap_dir_gw_nosoc, gap_gw_nosoc, gap_gw, gap_dir_gw, kvbm_nosoc, vbm_gw_nosoc, kcbm_nosoc, cbm_gw_nosoc, kvbm, efermi_gw_nosoc, bandstructure, cbm_gw, vbm_gw)[source]
property bandstructure

GW bandstructure.

Return type

ase.spectrum.band_structure.BandStructure

property cbm_gw

Conduction band minimum (G₀W₀) [eV]

Return type

float

property cbm_gw_nosoc

Conduction band minimum w/o soc. (G₀W₀) [eV]

Return type

float

property efermi_gw_nosoc

Fermi level w/o soc. (G₀W₀) [eV]

Return type

float

property efermi_gw_soc

Fermi level (G₀W₀) [eV]

Return type

float

property gap_dir_gw

Direct band gap (G₀W₀) [eV]

Return type

float

property gap_dir_gw_nosoc

Direct gap w/o soc. (G₀W₀) [eV]

Return type

float

property gap_gw

Band gap (G₀W₀) [eV]

Return type

float

property gap_gw_nosoc

Gap w/o soc. (G₀W₀) [eV]

Return type

float

property kcbm

k-point of G₀W₀ conduction band minimum

Return type

typing.List[float]

property kcbm_nosoc

k-point of G₀W₀ conduction band minimum w/o soc

Return type

typing.List[float]

property kvbm

k-point of G₀W₀ valence band maximum

Return type

typing.List[float]

property kvbm_nosoc

k-point of G₀W₀ valence band maximum w/o soc

Return type

typing.List[float]

property vbm_gw

Valence band maximum (G₀W₀) [eV]

Return type

float

property vbm_gw_nosoc

Valence band maximum w/o soc. (G₀W₀) [eV]

Return type

float