diff --git a/doped/VASP_sets/DefectSet.yaml b/doped/VASP_sets/DefectSet.yaml index b508c6004..2641da5df 100644 --- a/doped/VASP_sets/DefectSet.yaml +++ b/doped/VASP_sets/DefectSet.yaml @@ -9,7 +9,7 @@ INCAR: # Notes: # KPAR is set to 2 for `vasp_std` calculations (multiple kpoints) # NUPDOWN is set to 0 (singlet) or 1 (doublet) depending on the number of electrons -# (even or odd, respectively) – see https://doped.readthedocs.io/en/latest/Tips.html#spin-polarisation +# (even or odd, respectively) -- see https://doped.readthedocs.io/en/latest/Tips.html#spin-polarisation # Note that even-electron defects with multiple spin-polarised states (e.g. bipolarons; # Fig. 2c in doi.org/10.1021/acsenergylett.1c00380) could also have triplet spin states # (NUPDOWN=2), but the energy difference is likely to be small.