[Atom] Ir #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 0.50 -1.0 610 0.00 -1.0 520 8.00 -1.0 [Pseudo] 3 2.26 2.28 2.26 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 4 # 600 0.10 -1.0 610 0.00 -1.0 520 7.00 -1.0 # number of valence configurations # 600 0.30 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 7.50 -1.0 # 600 0.10 -1.0 610 0.00 -1.0 520 8.40 -1.0 # 600 0.10 -1.0 610 0.00 -1.0 520 8.90 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.01 1.95 -1.70