PSGen-1.6.0 PSgen arguments: -element Sn -xc PBE -smooth_v -bound l=0:rc=1.30 -bound l=1:rc=1.50 -bound l=2:rc=1.30 Bound state(s): l=0: rc = 1.3 l=1: rc = 1.5 l=2: rc = 1.3 Sn Z=50 [Kr] 4d10 5s2 5p2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 2.000e-08 rmax = 49.462 total charge: 50.000 Full atom solution: Weighted sum of eigenvalues: -3751.774709 electron-nucleus energy: -14937.693128 Coulomb interaction energy: 2475.675116 Exc-Vxc: 50.247475 Total energy: -6177.202350 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1066.254701 0.018768 2 0 2.00 -160.965980 0.105988 2 1 6.00 -144.496527 0.084446 3 0 2.00 -31.062334 0.306024 3 1 6.00 -25.680795 0.299473 3 2 10.00 -17.397997 0.249158 4 0 2.00 -4.921851 0.743140 4 1 6.00 -3.296422 0.784450 4 2 10.00 -0.949566 0.883597 5 0 2.00 -0.387678 2.010833 5 1 2.00 -0.135764 2.551251 l=0 ic=129 rc: 1.300000 l=1 ic=149 rc: 1.500000 l=2 ic=129 rc: 1.300000 dv: 11.631735 eig: -0.387678 ae_eig: -0.387678 error: 7.257868e-08 l = 0 ae_norm: 1.000008e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.000000e+00 r[icn]: 1.960000e+00 ae_outnorm: 6.689096e-01 ps_outnorm: 6.169756e-01 dl = -7.859399e-01 outnorm error after correction: -5.836492e-10 dv: 6.429783e+00 eig: -1.357640e-01 ae_eig: -1.357640e-01 error: -6.612980e-09 l = 1 ae_norm: 9.999997e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=1.120000e+00 r[icn]: 2.250000e+00 ae_outnorm: 7.739716e-01 ps_outnorm: 7.465107e-01 dl = -5.990819e-01 outnorm error after correction: -1.231056e-09 dv: -3.285817e+00 eig: -9.495658e-01 ae_eig: -9.495659e-01 error: 5.082728e-08 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=5.600000e-01 r[icn]: 1.960000e+00 ae_outnorm: 5.239357e-02 ps_outnorm: 7.214095e-02 dl = 5.676070e-01 outnorm error after correction: 4.383319e-11 integral of charge density: 1.400000e+01 smooth_v matching v polynomial at r=6.500000e-01 l=0 eigenvalue correction: 4.857219e-05 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: 2.045053e-05 matching v polynomial at r=6.500000e-01 l=2 eigenvalue correction: 1.142025e-02 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.387678 -0.388242 -5.637195e-04 l=1 -0.135764 -0.135816 -5.198472e-05 l=2 -0.949566 -0.945975 3.590424e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.960 0.668910 0.667928 9.816628e-04 l=1 2.250 0.773972 0.773327 6.450869e-04 l=2 1.960 0.052394 0.052932 -5.380795e-04 truncating v[l=0] at i = 3440 truncating v[l=1] at i = 3440 truncating v[l=2] at i = 3440