PSGen-1.6.1 PSgen arguments: -element Ho -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 Ho Z=67 [Xe] 4f11 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.493e-08 rmax = 49.455 total charge: 67.000 Full atom solution: Weighted sum of eigenvalues: -7766.156351 electron-nucleus energy: -30907.881254 Coulomb interaction energy: 4927.864420 Exc-Vxc: 85.747803 Total energy: -12608.272968 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2037.765822 0.013109 2 0 2.00 -340.889041 0.074136 2 1 6.00 -302.115271 0.060193 3 0 2.00 -76.115523 0.210122 3 1 6.00 -64.268241 0.207830 3 2 10.00 -49.208695 0.168741 4 0 2.00 -15.012999 0.483530 4 1 6.00 -11.112197 0.505211 4 2 10.00 -5.843472 0.522108 4 3 11.00 -0.123423 0.522108 5 0 2.00 -1.856769 1.124960 5 1 6.00 -0.955412 1.297329 6 0 2.00 -0.144996 3.331401 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: 7.581548 eig: -0.144996 ae_eig: -0.144996 error: -9.311340e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.950000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.330177e-01 ps_outnorm: 8.283126e-01 dl = -1.861938e-01 outnorm error after correction: 2.725686e-11 dv: 3.209622e+00 eig: -9.554125e-01 ae_eig: -9.554125e-01 error: -1.901364e-08 l = 1 ae_norm: 9.999964e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.900000e-01 r[icn]: 2.100000e+00 ae_outnorm: 1.414902e-01 ps_outnorm: 1.032761e-01 dl = -5.333592e-01 outnorm error after correction: -2.470826e-11 dv: -1.161995e+01 eig: -5.843473e+00 ae_eig: -5.843472e+00 error: -4.095645e-07 l = 2 ae_norm: 1.000001e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.500000e-01 r[icn]: 1.350000e+00 ae_outnorm: 6.133714e-03 ps_outnorm: 1.164445e-02 dl = 9.108834e-01 outnorm error after correction: 5.000279e-11 dv: -1.425560e+01 eig: -1.234202e-01 ae_eig: -1.234225e-01 error: 2.277817e-06 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.300000e-01 r[icn]: 1.210000e+00 ae_outnorm: 1.792804e-01 ps_outnorm: 2.854041e-01 dl = 1.475497e+00 outnorm error after correction: 7.492373e-10 integral of charge density: 2.900000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 2.730089e-05 matching v polynomial at r=7.000000e-01 l=1 eigenvalue correction: -5.378843e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 1.329283e-03 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 3.303640e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.144996 -0.145017 -2.100038e-05 l=1 -0.955412 -0.959196 -3.783721e-03 l=2 -5.843472 -5.837257 6.215193e-03 l=3 -0.123423 -0.119224 4.198937e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.833018 0.833281 -2.631583e-04 l=1 2.100 0.141490 0.140004 1.486671e-03 l=2 1.350 0.006134 0.006147 -1.307376e-05 l=3 1.210 0.179280 0.180236 -9.558557e-04 truncating v[l=0] at i = 1559 truncating v[l=1] at i = 1559 truncating v[l=2] at i = 1559 truncating v[l=3] at i = 1559