[Atom] Os #chemical symbol (max. 2 characters) 15 # norb: number of orbitals # reference configuration 100 2.00 -643.0 # nlm occ eigen(- means auto-generate) 200 2.00 -77.4 210 6.00 -68.4 300 2.00 -10.0 310 6.00 -6.0 320 10.0 -6.4 400 2.00 -6.4 410 6.00 -6.0 500 2.00 -2.4 510 6.00 -2.0 420 10.0 -6.0 430 14.0 -6.4 600 2.00 -1.0 610 0.00 -1.0 520 4.00 -1.0 [Pseudo] 3 2.26 2.27 2.24 opt [Optinfo] 6.70 10 # rc[a.u.] qc[sqrt(Ry)] Nb 6.70 10 7.00 10 opt [Configs] 3 # 600 2.00 -1.0 610 0.00 -1.0 520 6.00 -1.0 # number of valence configurations # 600 2.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 5.00 -1.0 # 600 2.00 -1.0 610 0.00 -1.0 520 4.00 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.01 1.98 -2.31