[Atom] Fe 8 # norb: number of orbitals 100 2.00 - # nlm occ eigen(- means auto-generate) 200 2.00 - 210 6.00 - 300 2.00 - 310 6.00 - 400 1.50 - 410 0.00 - 320 5.95 - [Pseudo] 3 1.88 1.95 1.99 opt [Optinfo] 7.07 10 7.07 10 7.07 10 [Configs] 4 # 400 0.10 - 410 0.00 - 320 5.10 - # 400 0.35 - 410 0.00 - 320 5.65 - # 400 1.50 - 410 0.00 - 320 5.95 - # 400 2.00 - 410 0.00 - 320 6.00 - [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 # local orb 1 # number of aug. operators au 0.1 1.60 -0.55 # unit(gp or au) left right height(Ry)