!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! #info ./psgen ncpp 21:50:45 oct 11 2026 dani fhi pseudopotential tool fhipp - version rev270603B chemical symbol Fe nuclear charge 26.00 total charge 0.00 number of core states 5 number of valence states 2 exchange-correlation model 6 GGA Perdew/Burke/Ernzerhof scalar-relativistic mode parameters radial mesh 521 1.024700 0.240385E-03 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 6 0.00 ! iexc , exmix 2 ! nshells 1 2 ! L values 8.00000 ! Z val 1.80142999 ! alpha 1.86 ! 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