PSGen-1.6.0 PSgen arguments: -element Zn -xc PBE -smooth_v -bound l=0:rc=1.10 -bound l=1:rc=0.90 -bound l=2:rc=1.00 Bound state(s): l=0: rc = 1.1 l=1: rc = 0.9 l=2: rc = 1 Zn Z=30 [Ar] 3d10 4s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 3.333e-08 rmax = 49.475 total charge: 30.000 Full atom solution: Weighted sum of eigenvalues: -1038.703279 electron-nucleus energy: -4327.877718 Coulomb interaction energy: 778.753476 Exc-Vxc: 21.437980 Total energy: -1796.018775 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -350.064469 0.032724 2 0 2.00 -42.567925 0.189009 2 1 6.00 -36.897366 0.151402 3 0 2.00 -4.749202 0.585333 3 1 6.00 -3.064985 0.591549 3 2 10.00 -0.372654 0.561113 4 0 2.00 -0.219719 2.079545 l=0 ic=109 rc: 1.100000 l=1 ic=89 rc: 0.900000 l=2 ic=99 rc: 1.000000 dv: 13.316987 eig: -0.219719 ae_eig: -0.219719 error: 4.974641e-08 l = 0 ae_norm: 1.000003e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.120000e+00 r[icn]: 1.650000e+00 ae_outnorm: 8.424613e-01 ps_outnorm: 8.310351e-01 dl = -3.772095e-01 outnorm error after correction: 1.997630e-10 dv: -3.154256e+00 eig: -3.064985e+00 ae_eig: -3.064985e+00 error: -5.179510e-10 l = 1 ae_norm: 9.999994e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=2.800000e-01 r[icn]: 1.350000e+00 ae_outnorm: 3.380749e-02 ps_outnorm: 3.826518e-02 dl = 1.650285e-01 outnorm error after correction: 1.172671e-11 dv: -8.023627e+00 eig: -3.726542e-01 ae_eig: -3.726542e-01 error: -8.755882e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=4.600000e-01 r[icn]: 1.500000e+00 ae_outnorm: 1.242203e-01 ps_outnorm: 2.161580e-01 dl = 1.381603e+00 outnorm error after correction: 1.298672e-08 integral of charge density: 1.800000e+01 smooth_v matching v polynomial at r=5.500000e-01 l=0 eigenvalue correction: -2.693041e-05 matching v polynomial at r=4.500000e-01 l=1 eigenvalue correction: 2.151809e-02 matching v polynomial at r=5.000000e-01 l=2 eigenvalue correction: 1.194514e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.219719 -0.219521 1.979756e-04 l=1 -3.064985 -3.049393 1.559262e-02 l=2 -0.372654 -0.374341 -1.686429e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.650 0.842461 0.842519 -5.813781e-05 l=1 1.350 0.033807 0.034306 -4.987613e-04 l=2 1.500 0.124220 0.123722 4.985366e-04 truncating v[l=0] at i = 578 truncating v[l=1] at i = 578 truncating v[l=2] at i = 578