PSGen-1.6.1 PSgen arguments: -element Nb -xc LDA -smooth_v -bound l=0:rc=1.65 -bound l=1:rc=1.30 -bound l=2:rc=1.55 Bound state(s): l=0: rc = 1.65 l=1: rc = 1.3 l=2: rc = 1.55 Nb Z=41 [Kr] 4d4 5s1 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 2.439e-08 rmax = 49.467 total charge: 41.000 Full atom solution: Weighted sum of eigenvalues: -2284.733579 electron-nucleus energy: -9196.540146 Coulomb interaction energy: 1568.099344 Exc-Vxc: 37.288230 Total energy: -3815.544693 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -690.220912 0.023443 2 0 2.00 -96.568747 0.133128 2 1 6.00 -86.295138 0.106291 3 0 2.00 -16.090884 0.393110 3 1 6.00 -12.732976 0.388918 3 2 10.00 -7.224955 0.331146 4 0 2.00 -2.148398 1.020673 4 1 6.00 -1.271861 1.112074 4 2 4.00 -0.117973 1.501406 5 0 1.00 -0.154404 3.046394 l=0 ic=164 rc: 1.650000 l=1 ic=129 rc: 1.300000 l=2 ic=154 rc: 1.550000 dv: 8.768269 eig: -0.154404 ae_eig: -0.154404 error: 4.131088e-09 l = 0 ae_norm: 1.000003e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.770000e+00 r[icn]: 2.480000e+00 ae_outnorm: 8.271880e-01 ps_outnorm: 8.232367e-01 dl = -1.502656e-01 outnorm error after correction: 1.121991e-12 dv: 2.355755e+00 eig: -1.271861e+00 ae_eig: -1.271861e+00 error: 2.251426e-09 l = 1 ae_norm: 9.999991e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.400000e-01 r[icn]: 1.960000e+00 ae_outnorm: 9.554074e-02 ps_outnorm: 7.462575e-02 dl = -3.814649e-01 outnorm error after correction: -2.060264e-10 dv: -5.445523e-01 eig: -1.179732e-01 ae_eig: -1.179732e-01 error: 4.502398e-12 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=7.600000e-01 r[icn]: 2.330000e+00 ae_outnorm: 3.651675e-01 ps_outnorm: 3.803385e-01 dl = 1.496715e-01 outnorm error after correction: 3.958944e-12 integral of charge density: 1.100000e+01 smooth_v matching v polynomial at r=8.300000e-01 l=0 eigenvalue correction: 6.560247e-06 matching v polynomial at r=6.500000e-01 l=1 eigenvalue correction: -3.782772e-04 matching v polynomial at r=7.800000e-01 l=2 eigenvalue correction: 8.704602e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.154404 -0.154438 -3.413133e-05 l=1 -1.271861 -1.272248 -3.864891e-04 l=2 -0.117973 -0.117936 3.686346e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.480 0.827188 0.827178 1.032506e-05 l=1 1.960 0.095541 0.095479 6.152639e-05 l=2 2.330 0.365167 0.365335 -1.674771e-04 truncating v[l=0] at i = 1163 truncating v[l=1] at i = 1163 truncating v[l=2] at i = 1163