ElectronPhononRenormalisationDoc

pydantic model atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc[source]

Electron-phonon band gap renormalisation document.

field structure: Structure = None

The primitive structure for which the electron-phonon was calculated

field temperatures: list[float] = None

Temperatures at which electron-phonon coupling was obtained

field band_gaps: list[float] = None

Temperature renormalised band gaps

field vbms: list[float] = None

Temperature renormalised valence band maxima

field cbms: list[float] = None

Temperature renormalised conduction band minima

field delta_band_gaps: list[float] = None

Change in band gap relative to the bulk structure

field bulk_band_gap: float = None

Band gap of the bulk (supercell structure)

field raw_data: RawElectronicData = None

Raw electronic and structure data used to obtain the electron-phonon coupling

classmethod from_band_structures(temperatures, displacement_band_structures, displacement_structures, displacement_uuids, displacement_dirs, bulk_band_structure, bulk_structure, bulk_uuid, bulk_dir, elph_uuid, elph_dir, original_structure)[source]

Calculate an electron-phonon renormalisation document from band structures.

Parameters:

  • temperatures (list of float) – The temperatures at which electron phonon properties were calculated.

  • displacement_band_structures (list of BandStructure) – The electron-phonon displaced band structures.

  • displacement_structures (list of Structure) – The electron-phonon displaced structures.

  • displacement_uuids (list of str) – The UUIDs of the electron-phonon displaced band structure calculations.

  • displacement_dirs (list of str) – The calculation directories of the electron-phonon displaced band structure calculations.

  • bulk_band_structure (BandStructure) – The band structure of the bulk undisplaced supercell calculation.

  • bulk_structure (Structure) – The structure of the bulk undisplaced supercell.

  • bulk_uuid (str) – The UUID of the bulk undisplaced supercell band structure calculation.

  • bulk_dir (str) – The directory of the bulk undisplaced supercell band structure calculation.

  • elph_uuid (str) – The UUID of the electron-phonon calculation that generated the displaced structures.

  • elph_dir (str) – The directory of electron-phonon calculation that generated the displaced structures.

  • original_structure (Structure) – The original primitive structure for which electron-phonon calculations were performed.

Returns:

An electron-phonon renormalisation document.

Return type:

ElectronPhononRenormalisationDoc