PSGen-1.6.1 PSgen arguments: -element Np -xc LDA -smooth_v -bound l=0:rc=1.70 -bound l=1:rc=1.75 -bound l=2:rc=1.65 -bound l=3:rc=1.05 Bound state(s): l=0: rc = 1.7 l=1: rc = 1.75 l=2: rc = 1.65 l=3: rc = 1.05 Np Z=93 [Rn] 5f4 6d1 7s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.075e-08 rmax = 49.447 total charge: 93.000 Full atom solution: Weighted sum of eigenvalues: -18224.232545 electron-nucleus energy: -72981.191175 Coulomb interaction energy: 10682.073271 Exc-Vxc: 153.241754 Total energy: -28753.064062 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-4378.389292 0.007937 2 0 2.00 -822.115902 0.047104 2 1 6.00 -680.144902 0.040307 3 0 2.00 -208.332097 0.134100 3 1 6.00 -169.057946 0.137118 3 2 10.00 -135.641640 0.112225 4 0 2.00 -53.438913 0.298852 4 1 6.00 -40.621560 0.319491 4 2 10.00 -27.956952 0.323066 4 3 14.00 -14.594489 0.279546 5 0 2.00 -11.984261 0.616096 5 1 6.00 -7.986026 0.688629 5 2 10.00 -3.846634 0.778317 5 3 4.00 -0.162030 1.016637 6 0 2.00 -1.844098 1.313232 6 1 6.00 -0.886584 1.569210 6 2 1.00 -0.088903 2.368803 7 0 2.00 -0.164589 3.382269 l=0 ic=169 rc: 1.700000 l=1 ic=174 rc: 1.750000 l=2 ic=164 rc: 1.650000 l=3 ic=104 rc: 1.050000 dv: 17.033729 eig: -0.164589 ae_eig: -0.164589 error: 3.132967e-09 l = 0 ae_norm: 9.999953e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.080000e+00 r[icn]: 2.550000e+00 ae_outnorm: 8.814820e-01 ps_outnorm: 9.012677e-01 dl = 1.840382e+00 outnorm error after correction: -1.682445e-09 dv: 2.863186e+00 eig: -8.865837e-01 ae_eig: -8.865837e-01 error: 1.065600e-09 l = 1 ae_norm: 9.999964e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.800000e-01 r[icn]: 2.630000e+00 ae_outnorm: 8.915645e-02 ps_outnorm: 5.567297e-02 dl = -6.571151e-01 outnorm error after correction: 6.742709e-11 dv: 3.677752e+00 eig: -8.890349e-02 ae_eig: -8.890349e-02 error: -7.337668e-10 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=9.600000e-01 r[icn]: 2.480000e+00 ae_outnorm: 6.565667e-01 ps_outnorm: 6.142953e-01 dl = -5.880815e-01 outnorm error after correction: -1.030038e-10 dv: -1.746185e+00 eig: -1.620305e-01 ae_eig: -1.620305e-01 error: -4.657719e-10 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=5.800000e-01 r[icn]: 1.580000e+00 ae_outnorm: 3.115434e-01 ps_outnorm: 3.328157e-01 dl = 2.440474e-01 outnorm error after correction: -1.275174e-11 integral of charge density: 1.300000e+01 smooth_v matching v polynomial at r=8.500000e-01 l=0 eigenvalue correction: -7.860352e-07 matching v polynomial at r=8.800000e-01 l=1 eigenvalue correction: -1.503133e-03 matching v polynomial at r=8.300000e-01 l=2 eigenvalue correction: -1.983461e-05 matching v polynomial at r=5.300000e-01 l=3 eigenvalue correction: 4.485222e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.164589 -0.164606 -1.744263e-05 l=1 -0.886584 -0.887514 -9.304778e-04 l=2 -0.088903 -0.088830 7.305594e-05 l=3 -0.162030 -0.160928 1.102587e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.550 0.881482 0.881534 -5.167862e-05 l=1 2.630 0.089156 0.088846 3.107584e-04 l=2 2.480 0.656567 0.656885 -3.179724e-04 l=3 1.580 0.311543 0.312130 -5.868204e-04 truncating v[l=0] at i = 3999 truncating v[l=1] at i = 3999 truncating v[l=2] at i = 3999 truncating v[l=3] at i = 3999