PSGen-1.6.0 PSgen arguments: -element Pa -xc PBE -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 = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.099e-08 rmax = 49.447 total charge: 91.000 Full atom solution: Weighted sum of eigenvalues: -17202.868155 electron-nucleus energy: -68782.875355 Coulomb interaction energy: 10146.126674 Exc-Vxc: 143.081508 Total energy: -27205.913321 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-4154.685729 0.008185 2 0 2.00 -773.554578 0.049034 2 1 6.00 -644.607801 0.041502 3 0 2.00 -194.546911 0.137910 3 1 6.00 -158.669477 0.141012 3 2 10.00 -127.127223 0.115434 4 0 2.00 -49.199867 0.307104 4 1 6.00 -37.481586 0.328291 4 2 10.00 -25.541853 0.331962 4 3 14.00 -12.821079 0.290496 5 0 2.00 -10.828286 0.639734 5 1 6.00 -7.236687 0.714973 5 2 10.00 -3.421689 0.807995 5 3 2.00 -0.086325 1.103116 6 0 2.00 -1.678497 1.377848 6 1 6.00 -0.823148 1.646134 6 2 1.00 -0.086940 2.456459 7 0 2.00 -0.152942 3.545411 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: 10.551659 eig: -0.152942 ae_eig: -0.152942 error: -5.045298e-09 l = 0 ae_norm: 9.999964e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.180000e+00 r[icn]: 2.850000e+00 ae_outnorm: 8.403978e-01 ps_outnorm: 8.482371e-01 dl = 4.237052e-01 outnorm error after correction: 1.682461e-10 dv: 2.836775e+00 eig: -8.231481e-01 ae_eig: -8.231481e-01 error: -2.614826e-09 l = 1 ae_norm: 9.999966e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=6.100000e-01 r[icn]: 2.700000e+00 ae_outnorm: 9.821559e-02 ps_outnorm: 6.184260e-02 dl = -6.717468e-01 outnorm error after correction: 1.546802e-09 dv: 3.655027e+00 eig: -8.693996e-02 ae_eig: -8.693996e-02 error: 2.728887e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=1.020000e+00 r[icn]: 2.550000e+00 ae_outnorm: 6.659609e-01 ps_outnorm: 6.258547e-01 dl = -5.845274e-01 outnorm error after correction: -3.547423e-10 dv: -1.424254e+00 eig: -8.632543e-02 ae_eig: -8.632543e-02 error: -2.196197e-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: 3.758194e-01 ps_outnorm: 3.964173e-01 dl = 2.265110e-01 outnorm error after correction: 5.101850e-10 integral of charge density: 1.100000e+01 smooth_v matching v polynomial at r=9.500000e-01 l=0 eigenvalue correction: 1.500625e-05 matching v polynomial at r=9.000000e-01 l=1 eigenvalue correction: 1.958781e-03 matching v polynomial at r=8.500000e-01 l=2 eigenvalue correction: 8.869182e-05 matching v polynomial at r=5.500000e-01 l=3 eigenvalue correction: -2.524901e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.152942 -0.152900 4.186902e-05 l=1 -0.823148 -0.822086 1.062540e-03 l=2 -0.086940 -0.087002 -6.223352e-05 l=3 -0.086325 -0.087873 -1.547988e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.850 0.840398 0.840334 6.362812e-05 l=1 2.700 0.098216 0.098655 -4.396588e-04 l=2 2.550 0.665961 0.665646 3.152976e-04 l=3 1.650 0.375819 0.374511 1.308013e-03 truncating v[l=0] at i = 3935 truncating v[l=1] at i = 3935 truncating v[l=2] at i = 3935 truncating v[l=3] at i = 3935