[Atom] Al 6 100 2.00 -13.0 # reference configuration 200 2.00 -1.4 # reference configuration 210 6.00 -0.4 # reference configuration 300 2.00 -0.1 # reference configuration 310 0.95 -13.0 # reference configuration 320 0.00 -1.4 # reference configuration [Pseudo] 3 1.85 1.85 1.97 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 3 # number of valence configurations # 300 2.00 -13.0 # nlm occ eigen(- means auto-generate) 310 1.00 -6.0 320 0.00 -6.0 # 300 1.00 -13.0 310 2.00 -6.0 320 0.00 -6.0 # 300 2.00 -13.0 310 0.00 -6.0 320 0.00 -6.0 [KBdesign] s # local orbital 1 # number of boxes au 0.1 1.60 0.001