PSGen-1.6.0 PSgen arguments: -element In -xc PBE -smooth_v -bound l=0:rc=1.30 -bound l=1:rc=1.60 -bound l=2:rc=1.30 Bound state(s): l=0: rc = 1.3 l=1: rc = 1.6 l=2: rc = 1.3 In Z=49 [Kr] 4d10 5s2 5p1 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 2.041e-08 rmax = 49.462 total charge: 49.000 Full atom solution: Weighted sum of eigenvalues: -3561.426667 electron-nucleus energy: -14221.516476 Coulomb interaction energy: 2368.823502 Exc-Vxc: 48.614152 Total energy: -5881.636017 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1019.954990 0.019112 2 0 2.00 -152.716813 0.107757 2 1 6.00 -137.068678 0.086807 3 0 2.00 -28.979332 0.314203 3 1 6.00 -23.855262 0.307483 3 2 10.00 -15.901853 0.255867 4 0 2.00 -4.397411 0.762371 4 1 6.00 -2.871232 0.813456 4 2 10.00 -0.684392 0.926123 5 0 2.00 -0.301765 2.152020 5 1 1.00 -0.092561 2.850398 l=0 ic=129 rc: 1.300000 l=1 ic=159 rc: 1.600000 l=2 ic=129 rc: 1.300000 dv: 12.288160 eig: -0.301765 ae_eig: -0.301765 error: 3.594134e-09 l = 0 ae_norm: 1.000007e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.190000e+00 r[icn]: 1.960000e+00 ae_outnorm: 7.404882e-01 ps_outnorm: 7.071128e-01 dl = -6.750762e-01 outnorm error after correction: -1.037094e-10 dv: 5.156660e+00 eig: -9.256094e-02 ae_eig: -9.256094e-02 error: 5.097896e-09 l = 1 ae_norm: 9.999998e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=1.200000e+00 r[icn]: 2.410000e+00 ae_outnorm: 8.062931e-01 ps_outnorm: 7.826592e-01 dl = -5.851445e-01 outnorm error after correction: 6.508694e-11 dv: -2.768732e+00 eig: -6.843921e-01 ae_eig: -6.843921e-01 error: -3.297101e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=5.700000e-01 r[icn]: 1.960000e+00 ae_outnorm: 8.040985e-02 ps_outnorm: 1.031514e-01 dl = 4.775198e-01 outnorm error after correction: -1.980716e-11 integral of charge density: 1.300000e+01 smooth_v matching v polynomial at r=6.500000e-01 l=0 eigenvalue correction: 1.063411e-04 matching v polynomial at r=8.000000e-01 l=1 eigenvalue correction: -1.155211e-05 matching v polynomial at r=6.500000e-01 l=2 eigenvalue correction: 7.688128e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.301765 -0.302148 -3.832007e-04 l=1 -0.092561 -0.092630 -6.905541e-05 l=2 -0.684392 -0.682554 1.837914e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.960 0.740488 0.739841 6.468633e-04 l=1 2.410 0.806293 0.805629 6.644103e-04 l=2 1.960 0.080410 0.080967 -5.569960e-04 truncating v[l=0] at i = 3999 truncating v[l=1] at i = 3999 truncating v[l=2] at i = 3999