PSGen-1.6.1 PSgen arguments: -element Lu -xc LDA -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.40 -bound l=2:rc=0.90 -bound l=3:rc=0.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.4 l=2: rc = 0.9 l=3: rc = 0.8 Lu Z=71 [Xe] 4f14 5d1 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.408e-08 rmax = 49.453 total charge: 71.000 Full atom solution: Weighted sum of eigenvalues: -8938.185363 electron-nucleus energy: -35876.694638 Coulomb interaction energy: 5711.680551 Exc-Vxc: 95.338841 Total energy: -14554.527073 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2322.244679 0.012140 2 0 2.00 -395.342669 0.068973 2 1 6.00 -347.925401 0.056588 3 0 2.00 -89.572614 0.193882 3 1 6.00 -75.345787 0.191762 3 2 10.00 -58.237858 0.155609 4 0 2.00 -17.807189 0.442253 4 1 6.00 -13.136677 0.462138 4 2 10.00 -7.045152 0.477636 4 3 14.00 -0.360392 0.467247 5 0 2.00 -2.248601 1.031228 5 1 6.00 -1.167874 1.189683 5 2 1.00 -0.070509 1.846868 6 0 2.00 -0.176663 2.995993 l=0 ic=179 rc: 1.800000 l=1 ic=139 rc: 1.400000 l=2 ic=89 rc: 0.900000 l=3 ic=79 rc: 0.800000 dv: 6.092324 eig: -0.176663 ae_eig: -0.176663 error: -1.785252e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.690000e+00 r[icn]: 2.700000e+00 ae_outnorm: 7.514163e-01 ps_outnorm: 7.221195e-01 dl = -6.278670e-01 outnorm error after correction: 3.689200e-10 dv: 2.292563e+00 eig: -1.167874e+00 ae_eig: -1.167874e+00 error: -2.274995e-09 l = 1 ae_norm: 9.999952e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.700000e-01 r[icn]: 2.100000e+00 ae_outnorm: 9.098306e-02 ps_outnorm: 6.750327e-02 dl = -4.378526e-01 outnorm error after correction: 6.102592e-11 dv: 1.772524e+01 eig: -7.050940e-02 ae_eig: -7.050941e-02 error: 1.377903e-08 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=8.300000e-01 r[icn]: 1.350000e+00 ae_outnorm: 8.999484e-01 ps_outnorm: 8.949843e-01 dl = -2.702596e-01 outnorm error after correction: -5.031320e-11 dv: -1.654924e+01 eig: -3.603979e-01 ae_eig: -3.603918e-01 error: -6.126859e-06 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.200000e-01 r[icn]: 1.210000e+00 ae_outnorm: 1.102079e-01 ps_outnorm: 2.094793e-01 dl = 1.801093e+00 outnorm error after correction: 7.523205e-09 integral of charge density: 2.300000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: -3.644944e-06 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -4.546981e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 1.563123e-06 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 6.647081e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.176663 -0.176724 -6.095702e-05 l=1 -1.167874 -1.170946 -3.072102e-03 l=2 -0.070509 -0.070257 2.525532e-04 l=3 -0.360392 -0.356259 4.132336e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.751416 0.751534 -1.180649e-04 l=1 2.100 0.090983 0.090268 7.154921e-04 l=2 1.350 0.899948 0.900364 -4.152166e-04 l=3 1.210 0.110208 0.110635 -4.269554e-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