!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! #info ./psgen ncpp 21:50:53 oct 11 2026 dani fhi pseudopotential tool fhipp - version rev270603B chemical symbol Ir nuclear charge 77.00 total charge 0.00 number of core states 12 number of valence states 2 exchange-correlation model 6 GGA Perdew/Burke/Ernzerhof scalar-relativistic mode parameters radial mesh 565 1.024700 0.811688E-04 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 6 0.00 ! iexc , exmix 2 ! nshells 0 2 ! L values 9.00000 ! Z val 1.43684876 ! alpha 2.41 ! 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