[Atom] Cu 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 1.00 - 410 0.00 - 320 9.00 - [Pseudo] 3 1.87 2.06 1.95 opt [Optinfo] 7.47 10 7.07 10 7.47 10 [Configs] 5 # number of valence configurations 400 1.00 - # nlm occ eigen(- means auto-generate) 410 0.00 - 320 9.00 - # 400 0.50 - 410 0.00 - 320 9.50 - # 400 0.75 - 410 0.00 - 320 9.25 - # 400 0.25 - 410 0.00 - 320 10.00 - # 400 1.00 - 410 0.00 - 320 10.00 - [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 1 # number of aug. operators au 0.1 1.55 -1.8 # unit(gp or au) left right height(Ry)