[Atom] Nb # chemical symbol (max. 2 characters) 10 # norb: number of orbitals 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 6.00 -13.0 # reference configuration 320 10.00 -1.4 # reference configuration 400 2.00 -0.4 # reference configuration 410 6.00 -0.1 # reference configuration 420 0.00 -1.4 # reference configuration 500 0.00 -0.4 # reference configuration [Pseudo] 4 1.59 1.73 1.80 1.74 opt [Optinfo] 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb [XC] gga [Configs] 4 # number of valence configurations # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 3.00 -1.4 # reference configuration 500 2.00 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 2.00 -1.4 # reference configuration 500 1.00 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 2.00 -1.4 # reference configuration 500 0.10 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 0.10 -1.4 # reference configuration 500 0.10 -0.4 # reference configuration [KBdesign] s # local orbital [0..lmax] 1 # number of boxes au 0.1 1.53 1.37 #start end height