PSGen-1.6.1 PSgen arguments: -element Pm -xc LDA -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.50 -bound l=2:rc=0.90 -bound l=3:rc=0.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.5 l=2: rc = 0.9 l=3: rc = 0.8 Pm Z=61 [Xe] 4f5 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.639e-08 rmax = 49.457 total charge: 61.000 Full atom solution: Weighted sum of eigenvalues: -6200.936521 electron-nucleus energy: -24355.456343 Coulomb interaction energy: 3884.986724 Exc-Vxc: 72.405293 Total energy: -10013.517952 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1652.992058 0.014658 2 0 2.00 -268.794879 0.083190 2 1 6.00 -240.150935 0.067604 3 0 2.00 -58.595662 0.237310 3 1 6.00 -49.601346 0.232184 3 2 10.00 -37.244524 0.190754 4 0 2.00 -11.632620 0.550126 4 1 6.00 -8.679022 0.574686 4 2 10.00 -4.506937 0.600343 4 3 5.00 -0.086123 0.634030 5 0 2.00 -1.542905 1.275286 5 1 6.00 -0.836095 1.453829 6 0 2.00 -0.135331 3.637927 l=0 ic=179 rc: 1.800000 l=1 ic=149 rc: 1.500000 l=2 ic=89 rc: 0.900000 l=3 ic=79 rc: 0.800000 dv: 11.773714 eig: -0.135331 ae_eig: -0.135331 error: -3.637060e-10 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.170000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.859485e-01 ps_outnorm: 9.016923e-01 dl = 1.342271e+00 outnorm error after correction: 2.622003e-09 dv: 3.509119e+00 eig: -8.360954e-01 ae_eig: -8.360954e-01 error: -1.013305e-08 l = 1 ae_norm: 9.999977e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.400000e-01 r[icn]: 2.250000e+00 ae_outnorm: 1.658592e-01 ps_outnorm: 1.190310e-01 dl = -6.063971e-01 outnorm error after correction: -4.517014e-10 dv: -6.488400e+00 eig: -4.506937e+00 ae_eig: -4.506937e+00 error: -1.615758e-08 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.700000e-01 r[icn]: 1.350000e+00 ae_outnorm: 1.927769e-02 ps_outnorm: 2.622273e-02 dl = 4.587174e-01 outnorm error after correction: -1.869083e-11 dv: -1.087499e+01 eig: -8.612272e-02 ae_eig: -8.612279e-02 error: 7.409977e-08 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.500000e-01 r[icn]: 1.210000e+00 ae_outnorm: 2.955506e-01 ps_outnorm: 3.851911e-01 dl = 1.047385e+00 outnorm error after correction: 8.195753e-10 integral of charge density: 2.300000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: -2.915001e-06 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: -2.512059e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 1.966473e-03 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 2.087429e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.135331 -0.135350 -1.840969e-05 l=1 -0.836095 -0.837665 -1.569387e-03 l=2 -4.506937 -4.502531 4.406116e-03 l=3 -0.086123 -0.084005 2.117771e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.885949 0.886035 -8.669335e-05 l=1 2.250 0.165859 0.164983 8.762476e-04 l=2 1.350 0.019278 0.019315 -3.773391e-05 l=3 1.210 0.295551 0.296426 -8.757024e-04 truncating v[l=0] at i = 2708 truncating v[l=1] at i = 2708 truncating v[l=2] at i = 2708 truncating v[l=3] at i = 2708