Ge Ge 32 4.00000000000 72.6100000000 10.2968736702 2 5 3 7 true =============================================================================== Ge Z= 32 Mass= 72.610 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=4 i=1 nzeta=2 polorb=0 (4s) splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 6.5814 4.4116 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=4 i=1 nzeta=2 polorb=1 (4p) splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 9.3395 5.6647 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== Ge pb rel nc ATM3 17-OCT-13 Troullier-Martins 4s 2.00r r= 2.81/4p 2.00r r= 2.11/4d 0.00r r= 2.71/4f 0.00r r= 2.45/ 500 0.131892421790E-01 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