!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! #info ./psgen ncpp 21:50:33 oct 11 2026 dani fhi pseudopotential tool fhipp - version rev270603B chemical symbol Ba nuclear charge 56.00 total charge 0.00 number of core states 11 number of valence states 1 exchange-correlation model 6 GGA Perdew/Burke/Ernzerhof scalar-relativistic mode parameters radial mesh 553 1.024700 0.111607E-03 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 6 0.00 ! iexc , exmix 1 ! nshells 1 ! L values 2.00000 ! Z val 1.08116388 ! alpha 3.85 ! 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