calculate_electron_phonon_renormalisation#

atomate2.vasp.jobs.elph.calculate_electron_phonon_renormalisation(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 the electron-phonon renormalisation of the band gap.

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 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.

Return type:

ElectronPhononRenormalisationDoc