Al Al 13 3.00000000000 26.9800000000 6.52851300467 2 5 3 4 =============================================================================== Al Z= 13 Mass= 26.980 Charge= 0.17977+309 Lmxo=2 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 5.9597 4.5268 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 6.9242 5.1295 lambdas: 1.0000 1.0000 L=2 Nsemic=0 Cnfigmx=3 n=1 nzeta=1 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 5.2594 lambdas: 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs:-0.57556 L=1 Nkbl=1 erefs:-0.20505 L=2 Nkbl=1 erefs: 0.23162E-02 L=3 Nkbl=1 erefs: 0.34075E-02 =============================================================================== Al ca rel nc ATM3 21-NOV-15 Troullier-Martins 3s 2.00r r= 2.28/3p 1.00r r= 2.17/3d 0.00r r= 2.06/4f 0.00r r= 2.17/ 500 0.119432687179E-01 5.95969109024 0.00000000000 0.244501037248 0.119432687179E-01 0.244513135311 0.238865374358E-01 0.244550300236 0.358298061537E-01 0.244612249330 0.477730748717E-01 0.244698993814 0.597163435896E-01 0.244810549346 0.716596123075E-01 0.244946935930 0.836028810254E-01 0.245108177832 0.955461497433E-01 0.245294303456 0.107489418461 0.245505345215 0.119432687179 0.245741339371 0.131375955897 0.246002325861 0.143319224615 0.246288348096 0.155262493333 0.246599452742 0.167205762051 0.246935689478 0.179149030769 0.247297110739 0.191092299487 0.247683771421 0.203035568205 0.248095728584 0.214978836922 0.248533041120 0.226922105640 0.248995769405 0.238865374358 0.249483974923 0.250808643076 0.249997719875 0.262751911794 0.250537066759 0.274695180512 0.251102077931 0.286638449230 0.251692815145 0.298581717948 0.252309339060 0.310524986666 0.252951708738 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