H H 1 1.00000000000 1.01000000000 1.66244616085 1 3 2 3 =============================================================================== H Z= 1 Mass= 1.0100 Charge= 0.17977+309 Lmxo=0 Lmxkb= 2 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=1 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 4.7090 3.7597 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs:-0.47718 L=1 Nkbl=1 erefs: 0.10755E-02 L=2 Nkbl=1 erefs: 0.20099E-02 =============================================================================== H pb rel nc ATM3 25-JUL-06 Troullier-Martins 1s 1.00r r= 1.09/2p 0.00r r= 1.09/3d 0.00r r= 1.09/4f 0.00r r= 1.09/ 500 0.943685657399E-02 4.70899143042 0.00000000000 1.57468771010 0.943685657399E-02 1.57453645976 0.188737131480E-01 1.57410690135 0.283105697220E-01 1.57339114558 0.377474262960E-01 1.57238942334 0.471842828699E-01 1.57110206963 0.566211394439E-01 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