[Atom] Fe # element 8 # norb: number of orbitals # reference configuration 100 2.00 -135.0 200 2.00 -19.4 210 6.00 -19.4 300 2.00 - 310 6.00 - 400 1.50 - 410 0.00 - 320 6.50 - [Pseudo] 3 1.83 2.10 1.96 opt [Optinfo] 7.070 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.070 10 7.470 10 [XC] lda [Configs] 4 # number of valence configurations # 400 2.00 - # nlm occ eigen(- means auto-generate) 410 0.00 - 320 6.00 - # 400 1.50 - 410 0.00 - 320 6.50 - # 400 1.00 - 410 0.00 - 320 7.00 - # 400 0.50 - 410 0.00 - 320 7.50 - [KBdesign] 0 1 # number of aug. functions au 0.01 1.55 -1.15 # unit[gp or au] left right height(Ry)