PSGen-1.6.0 PSgen arguments: -element Pt -xc PBE -smooth_v -bound l=0:rc=1.40 -bound l=1:rc=1.20 -bound l=2:rc=1.20 Bound state(s): l=0: rc = 1.4 l=1: rc = 1.2 l=2: rc = 1.2 Pt Z=78 [Xe] 4f14 5d9 6s1 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.282e-08 rmax = 49.451 total charge: 78.000 Full atom solution: Weighted sum of eigenvalues: -11360.261213 electron-nucleus energy: -45763.681324 Coulomb interaction energy: 7162.600568 Exc-Vxc: 109.345871 Total energy: -18413.515911 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2882.589914 0.010607 2 0 2.00 -506.385517 0.060714 2 1 6.00 -438.788878 0.050323 3 0 2.00 -118.946395 0.171422 3 1 6.00 -99.265242 0.171422 3 2 10.00 -77.944108 0.138980 4 0 2.00 -25.560099 0.388093 4 1 6.00 -19.107264 0.405619 4 2 10.00 -11.275921 0.414676 4 3 14.00 -2.575291 0.383831 5 0 2.00 -3.741794 0.859437 5 1 6.00 -2.058654 0.970432 5 2 9.00 -0.225689 1.251014 6 0 1.00 -0.207978 2.373576 l=0 ic=139 rc: 1.400000 l=1 ic=119 rc: 1.200000 l=2 ic=119 rc: 1.200000 dv: 12.005845 eig: -0.207978 ae_eig: -0.207978 error: 5.513371e-09 l = 0 ae_norm: 1.000001e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.360000e+00 r[icn]: 2.100000e+00 ae_outnorm: 7.748334e-01 ps_outnorm: 7.459678e-01 dl = -6.790677e-01 outnorm error after correction: 9.140300e-10 dv: 3.787270e+00 eig: -2.058654e+00 ae_eig: -2.058654e+00 error: -1.999416e-09 l = 1 ae_norm: 9.999904e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=3.800000e-01 r[icn]: 1.800000e+00 ae_outnorm: 5.096388e-02 ps_outnorm: 3.421464e-02 dl = -4.916104e-01 outnorm error after correction: 6.361416e-10 dv: 2.272523e+00 eig: -2.256888e-01 ae_eig: -2.256888e-01 error: 8.764282e-10 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=5.900000e-01 r[icn]: 1.800000e+00 ae_outnorm: 3.586767e-01 ps_outnorm: 3.312686e-01 dl = -2.713848e-01 outnorm error after correction: -4.990675e-11 integral of charge density: 1.600000e+01 smooth_v matching v polynomial at r=7.000000e-01 l=0 eigenvalue correction: 4.028647e-05 matching v polynomial at r=6.000000e-01 l=1 eigenvalue correction: 1.560707e-03 matching v polynomial at r=6.000000e-01 l=2 eigenvalue correction: 3.711521e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.207978 -0.207970 8.057641e-06 l=1 -2.058654 -2.058115 5.390437e-04 l=2 -0.225689 -0.225746 -5.675895e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.100 0.774833 0.774855 -2.186357e-05 l=1 1.800 0.050964 0.051028 -6.361753e-05 l=2 1.800 0.358677 0.358687 -1.036462e-05 truncating v[l=0] at i = 2830 truncating v[l=1] at i = 2830 truncating v[l=2] at i = 2830