!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! #info ./psgen ncpp 21:50:50 oct 11 2026 dani fhi pseudopotential tool fhipp - version rev270603B chemical symbol Hg nuclear charge 80.00 total charge 0.00 number of core states 12 number of valence states 3 exchange-correlation model 6 GGA Perdew/Burke/Ernzerhof scalar-relativistic mode parameters radial mesh 567 1.024700 0.781250E-04 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 6 0.00 ! iexc , exmix 2 ! nshells 1 2 ! L values 12.00000 ! Z val 2.72398496 ! alpha 2.56 ! 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