[Atom] Ba # chem symbol 13 # 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 10.00 -1.4 # reference configuration 500 2.00 -0.1 # reference configuration 510 6.00 -0.1 # reference configuration 520 0.00 -1.4 # reference configuration 600 0.00 -1.0 [Pseudo] 4 1.85 1.78 1.83 1.81 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 [Configs] 3 # number of valence configurations # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 0.00 -0.4 # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 1.00 -0.4 # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 2.00 -0.4 [XC] lda [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of aug. operators au 0.1 1.68 1.95 # unit(gp or au) left right height(Ry)