pyiron_atomistics.vasp.potential.get_enmax_among_species

pyiron_atomistics.vasp.potential.get_enmax_among_species#

pyiron_atomistics.vasp.potential.get_enmax_among_species(symbol_lst, return_list=False, xc='PBE')[source]#

DEPRECATED: Please use get_enmax_among_potentials.

Given a list of species symbols, finds the largest applicable encut.

Parameters:

  • symbol_lst (list) – The list of species symbols.

  • return_list (bool) – Whether to return the list of all ENMAX values (in the same order as species_lst along with the largest value). (Default is False.)

  • xc ("GGA"/"PBE"/"LDA") – The exchange correlation functional for which the POTCARs were generated. (Default is “PBE”.)

Returns:

The largest ENMAX among the POTCAR files for all the species. [optional](list): The ENMAX value corresponding to each species.

Return type:

(float)