get_basis_infos#

atomate2.vasp.jobs.lobster.get_basis_infos(structure, vasp_maker, address_max_basis=None, address_min_basis=None)[source]#

Compute all relevant basis sets and maximum number of bands.

Parameters:

  • structure (.Structure) – A structure object.

  • vasp_maker (.BaseVaspMaker) – Maker for Vasp job including a POTCAR.

  • address_max_basis (str) – string to yaml file including basis set information.

  • address_min_basis (str) – string to yaml file including basis set information.

Returns:

Dictionary including number of bands and basis set information.

Return type:

dict