PSGen-1.6.1 PSgen arguments: -element Pt -xc LDA -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 = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.282e-08 rmax = 49.451 total charge: 78.000 Full atom solution: Weighted sum of eigenvalues: -11354.133094 electron-nucleus energy: -45745.853784 Coulomb interaction energy: 7161.762820 Exc-Vxc: 112.651198 Total energy: -18403.244716 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2880.253209 0.010607 2 0 2.00 -506.030903 0.060714 2 1 6.00 -438.679050 0.050323 3 0 2.00 -118.850371 0.171422 3 1 6.00 -99.241673 0.171422 3 2 10.00 -77.953610 0.138980 4 0 2.00 -25.515360 0.388093 4 1 6.00 -19.083355 0.410122 4 2 10.00 -11.274322 0.414676 4 3 14.00 -2.591319 0.383831 5 0 2.00 -3.755923 0.859437 5 1 6.00 -2.068488 0.970432 5 2 9.00 -0.234336 1.251014 6 0 1.00 -0.219350 2.373576 l=0 ic=139 rc: 1.400000 l=1 ic=119 rc: 1.200000 l=2 ic=119 rc: 1.200000 dv: 11.950508 eig: -0.219350 ae_eig: -0.219350 error: 2.451986e-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: 7.710485e-01 ps_outnorm: 7.419160e-01 dl = -6.782266e-01 outnorm error after correction: -2.709026e-10 dv: 3.747706e+00 eig: -2.068488e+00 ae_eig: -2.068488e+00 error: -4.554441e-10 l = 1 ae_norm: 9.999903e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=3.800000e-01 r[icn]: 1.800000e+00 ae_outnorm: 5.089722e-02 ps_outnorm: 3.422154e-02 dl = -4.892473e-01 outnorm error after correction: 1.186712e-10 dv: 2.236749e+00 eig: -2.343364e-01 ae_eig: -2.343365e-01 error: 5.433350e-09 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: 3.604284e-01 ps_outnorm: 3.333984e-01 dl = -2.673238e-01 outnorm error after correction: -1.061962e-11 integral of charge density: 1.600000e+01 smooth_v matching v polynomial at r=7.000000e-01 l=0 eigenvalue correction: -6.608021e-06 matching v polynomial at r=6.000000e-01 l=1 eigenvalue correction: -2.438055e-03 matching v polynomial at r=6.000000e-01 l=2 eigenvalue correction: -7.538327e-06 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.219350 -0.219436 -8.600267e-05 l=1 -2.068488 -2.070362 -1.873374e-03 l=2 -0.234336 -0.234232 1.042116e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.100 0.771048 0.771000 4.871119e-05 l=1 1.800 0.050897 0.050756 1.410679e-04 l=2 1.800 0.360428 0.360618 -1.892298e-04 truncating v[l=0] at i = 1057 truncating v[l=1] at i = 1057 truncating v[l=2] at i = 1057