PSGen-1.6.1 PSgen arguments: -element Pa -xc LDA -smooth_v -bound l=0:rc=1.90 -bound l=1:rc=1.80 -bound l=2:rc=1.70 -bound l=3:rc=1.10 Bound state(s): l=0: rc = 1.9 l=1: rc = 1.8 l=2: rc = 1.7 l=3: rc = 1.1 Pa Z=91 [Rn] 5f2 6d1 7s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.099e-08 rmax = 49.447 total charge: 91.000 Full atom solution: Weighted sum of eigenvalues: -17194.071377 electron-nucleus energy: -68755.889511 Coulomb interaction energy: 10145.546350 Exc-Vxc: 147.344898 Total energy: -27192.272830 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-4151.587034 0.008277 2 0 2.00 -773.030915 0.049034 2 1 6.00 -644.461279 0.041502 3 0 2.00 -194.402545 0.137910 3 1 6.00 -158.634331 0.141012 3 2 10.00 -127.132416 0.115434 4 0 2.00 -49.128980 0.307104 4 1 6.00 -37.443966 0.328291 4 2 10.00 -25.532525 0.331962 4 3 14.00 -12.832198 0.287284 5 0 2.00 -10.831534 0.639734 5 1 6.00 -7.235021 0.714973 5 2 10.00 -3.422798 0.807995 5 3 2.00 -0.091687 1.103116 6 0 2.00 -1.686871 1.377848 6 1 6.00 -0.827764 1.646134 6 2 1.00 -0.092091 2.456459 7 0 2.00 -0.158918 3.506208 l=0 ic=189 rc: 1.900000 l=1 ic=179 rc: 1.800000 l=2 ic=169 rc: 1.700000 l=3 ic=109 rc: 1.100000 dv: 10.481191 eig: -0.158918 ae_eig: -0.158918 error: -2.724448e-10 l = 0 ae_norm: 9.999963e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.170000e+00 r[icn]: 2.850000e+00 ae_outnorm: 8.356693e-01 ps_outnorm: 8.434200e-01 dl = 4.073108e-01 outnorm error after correction: -2.102873e-12 dv: 2.837315e+00 eig: -8.277637e-01 ae_eig: -8.277637e-01 error: -4.192029e-09 l = 1 ae_norm: 9.999966e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=6.000000e-01 r[icn]: 2.700000e+00 ae_outnorm: 9.891367e-02 ps_outnorm: 6.211441e-02 dl = -6.733371e-01 outnorm error after correction: 3.126012e-11 dv: 3.665096e+00 eig: -9.209073e-02 ae_eig: -9.209073e-02 error: 2.748116e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=1.010000e+00 r[icn]: 2.550000e+00 ae_outnorm: 6.652020e-01 ps_outnorm: 6.248475e-01 dl = -5.877093e-01 outnorm error after correction: 1.939173e-10 dv: -1.467238e+00 eig: -9.168666e-02 ae_eig: -9.168666e-02 error: -9.726658e-10 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=6.200000e-01 r[icn]: 1.650000e+00 ae_outnorm: 3.755512e-01 ps_outnorm: 3.967092e-01 dl = 2.335287e-01 outnorm error after correction: 1.355810e-11 integral of charge density: 1.100000e+01 smooth_v matching v polynomial at r=9.500000e-01 l=0 eigenvalue correction: 2.271359e-06 matching v polynomial at r=9.000000e-01 l=1 eigenvalue correction: -1.478163e-03 matching v polynomial at r=8.500000e-01 l=2 eigenvalue correction: -1.734934e-05 matching v polynomial at r=5.500000e-01 l=3 eigenvalue correction: 2.249645e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.158918 -0.158942 -2.404461e-05 l=1 -0.827764 -0.828614 -8.502457e-04 l=2 -0.092091 -0.092010 8.097084e-05 l=3 -0.091687 -0.090630 1.056597e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.850 0.835669 0.835757 -8.738737e-05 l=1 2.700 0.098914 0.098571 3.426383e-04 l=2 2.550 0.665202 0.665587 -3.849565e-04 l=3 1.650 0.375551 0.376435 -8.841769e-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