diff --git a/data/NLCC_POTENTIALS b/data/NLCC_POTENTIALS index 2d0c0e02ad..392dafcdd5 100644 --- a/data/NLCC_POTENTIALS +++ b/data/NLCC_POTENTIALS @@ -42,6 +42,10 @@ # quantum number l # hprj_ppnl: Coefficients of the non-local projector functions # +# Calculation of c_core from values given in A. Willand et al. +# +# c_core(CP2K) = 4Pi * (Z-Zion)/(SQRT(2Pi)*r_core)^3 +# ################################################################################ # # PBE functional