[Bug]: inverted site potentials in EFNV corrections

[lorenzo-villa-hub]

Code snippet

What happened?

Lines 96-97 in kumagai.py:
bulk_potentials = [site.properties["potential"] for site in defect_structure]
defect_potentials = [site.properties["potential"] for site in bulk_structure]

defect and bulk potentials are built from inverted structures. Did not return an error for interstitials but it did for vacancies. Swapping defect_potentials and bulk_potentials fixed the problem for vacancies and returned a value consistent with the one obtained from the old KumagaiCorrection object.

Version

2025.9.26

Which OS?

• MacOS
• Windows
• Linux

Log output

File ~/miniforge3/envs/dev/lib/python3.13/site-packages/pymatgen/analysis/defects/corrections/kumagai.py:112, in get_efnv_correction(charge, defect_structure, bulk_structure, dielectric_tensor, **kwargs)
     99 defect_calc_results = CalcResults(
    100     structure=defect_structure,
    101     energy=math.inf,
    102     magnetization=math.inf,
    103     potentials=defect_potentials,
    104 )
    105 bulk_calc_results = CalcResults(
    106     structure=bulk_structure,
    107     energy=math.inf,
    108     magnetization=math.inf,
    109     potentials=bulk_potentials,
    110 )
--> 112 efnv_corr = make_efnv_correction(
    113     charge=charge,
    114     calc_results=defect_calc_results,
    115     perfect_calc_results=bulk_calc_results,
    116     dielectric_tensor=dielectric_tensor,
...
---> 88 pot = calc_results.potentials[d] - perfect_calc_results.potentials[p]
     89 sites.append(PotentialSite(specie, distance, pot, None))
     90 coord = calc_results.structure[d].frac_coords

IndexError: list index out of range