PSGen-1.6.0 PSgen arguments: -element V -xc PBE -smooth_v -bound l=0:rc=1.45 -bound l=1:rc=1.35 -bound l=2:rc=1.3 Bound state(s): l=0: rc = 1.45 l=1: rc = 1.35 l=2: rc = 1.3 V Z=23 [Ar] 3d3 4s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 4.348e-08 rmax = 49.481 total charge: 23.000 Full atom solution: Weighted sum of eigenvalues: -565.321893 electron-nucleus energy: -2258.720204 Coulomb interaction energy: 397.026916 Exc-Vxc: 13.343573 Total energy: -949.005235 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -197.148085 0.043297 2 0 2.00 -22.146621 0.255043 2 1 6.00 -18.490726 0.207017 3 0 2.00 -2.581105 0.811862 3 1 6.00 -1.618486 0.837671 3 2 3.00 -0.189795 0.891775 4 0 2.00 -0.172804 2.751269 l=0 ic=144 rc: 1.450000 l=1 ic=134 rc: 1.350000 l=2 ic=129 rc: 1.300000 dv: 8.904180 eig: -0.172804 ae_eig: -0.172804 error: 1.371191e-08 l = 0 ae_norm: 1.000001e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.530000e+00 r[icn]: 2.180000e+00 ae_outnorm: 8.372658e-01 ps_outnorm: 8.327291e-01 dl = -1.675834e-01 outnorm error after correction: -1.257106e-12 dv: -1.866082e+00 eig: -1.618486e+00 ae_eig: -1.618486e+00 error: 1.493728e-09 l = 1 ae_norm: 9.999999e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.100000e-01 r[icn]: 2.030000e+00 ae_outnorm: 2.349257e-02 ps_outnorm: 2.857900e-02 dl = 2.524943e-01 outnorm error after correction: 3.701799e-12 dv: -3.630676e+00 eig: -1.897953e-01 ae_eig: -1.897953e-01 error: 1.521081e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=6.200000e-01 r[icn]: 1.960000e+00 ae_outnorm: 2.127606e-01 ps_outnorm: 2.979470e-01 dl = 9.906353e-01 outnorm error after correction: 4.331849e-11 integral of charge density: 1.100000e+01 smooth_v matching v polynomial at r=7.300000e-01 l=0 eigenvalue correction: -1.140915e-05 matching v polynomial at r=6.800000e-01 l=1 eigenvalue correction: 1.778328e-03 matching v polynomial at r=6.500000e-01 l=2 eigenvalue correction: 4.971592e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.172804 -0.172801 2.707365e-06 l=1 -1.618486 -1.617871 6.150679e-04 l=2 -0.189795 -0.189925 -1.295149e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.180 0.837266 0.837199 6.630888e-05 l=1 2.030 0.023493 0.023535 -4.267299e-05 l=2 1.960 0.212761 0.212665 9.565932e-05 truncating v[l=0] at i = 3156 truncating v[l=1] at i = 3156 truncating v[l=2] at i = 3156