!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! #info ./psgen ncpp 21:50:34 oct 11 2026 dani fhi pseudopotential tool fhipp - version rev270603B chemical symbol B nuclear charge 5.00 total charge 0.00 number of core states 1 number of valence states 2 exchange-correlation model 6 GGA Perdew/Burke/Ernzerhof scalar-relativistic mode parameters radial mesh 453 1.024700 0.125000E-02 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 6 0.00 ! iexc , exmix 2 ! nshells 0 1 ! L values 3.00000 ! Z val 2.86915994 ! alpha 1.19 ! 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