pyiron_atomistics.vasp.potential.get_enmax_among_potentials

pyiron_atomistics.vasp.potential.get_enmax_among_potentials(*names, return_list=False, xc='PBE')

Given potential names without XC information or elemental symbols, look over all the corresponding POTCAR files and find the largest ENMAX value.

e.g. get_enmax_among_potentials(‘Mg’, ‘Al_GW’, ‘Ca_pv’, ‘Ca_sv’, xc=’LDA’)

Parameters:

• *names (str) – Names of potentials or elemental symbols

• return_list (bool) – Whether to return the list of all ENMAX values (in the same order as names as a second return value after providing 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 requested names. [optional](list): The ENMAX value corresponding to each species.

Return type:

(float)