PSGen-1.6.1 PSgen arguments: -element Cr -xc LDA -smooth_v -bound l=0:rc=1.40 -bound l=1:rc=1.10 -bound l=2:rc=1.3 Bound state(s): l=0: rc = 1.4 l=1: rc = 1.1 l=2: rc = 1.3 Cr Z=24 [Ar] 3d5 4s1 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 4.167e-08 rmax = 49.480 total charge: 24.000 Full atom solution: Weighted sum of eigenvalues: -619.790561 electron-nucleus energy: -2504.248391 Coulomb interaction energy: 443.733728 Exc-Vxc: 15.046730 Total energy: -1048.477558 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -215.598519 0.041361 2 0 2.00 -24.455957 0.241980 2 1 6.00 -20.591086 0.196330 3 0 2.00 -2.703264 0.772100 3 1 6.00 -1.666514 0.796695 3 2 5.00 -0.115040 0.830712 4 0 1.00 -0.154277 2.706601 l=0 ic=139 rc: 1.400000 l=1 ic=109 rc: 1.100000 l=2 ic=129 rc: 1.300000 dv: 9.122495 eig: -0.154277 ae_eig: -0.154277 error: -1.832449e-09 l = 0 ae_norm: 1.000001e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.490000e+00 r[icn]: 2.100000e+00 ae_outnorm: 8.552316e-01 ps_outnorm: 8.510229e-01 dl = -1.695380e-01 outnorm error after correction: 4.191092e-13 dv: -8.654768e-01 eig: -1.666514e+00 ae_eig: -1.666514e+00 error: -4.456635e-11 l = 1 ae_norm: 9.999999e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=3.600000e-01 r[icn]: 1.650000e+00 ae_outnorm: 6.223021e-02 ps_outnorm: 6.366283e-02 dl = 3.346506e-02 outnorm error after correction: -5.164619e-14 dv: -3.994739e+00 eig: -1.150399e-01 ae_eig: -1.150399e-01 error: -2.374797e-08 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: 2.369101e-01 ps_outnorm: 3.415852e-01 dl = 1.149804e+00 outnorm error after correction: -2.997187e-09 integral of charge density: 1.200000e+01 smooth_v matching v polynomial at r=7.000000e-01 l=0 eigenvalue correction: 4.592463e-06 matching v polynomial at r=5.500000e-01 l=1 eigenvalue correction: 1.443236e-03 matching v polynomial at r=6.500000e-01 l=2 eigenvalue correction: 1.110052e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.154277 -0.154233 4.318241e-05 l=1 -1.666514 -1.665580 9.343930e-04 l=2 -0.115040 -0.115118 -7.805803e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.100 0.855232 0.855261 -2.941722e-05 l=1 1.650 0.062230 0.062321 -9.109859e-05 l=2 1.960 0.236910 0.236769 1.411681e-04 truncating v[l=0] at i = 2916 truncating v[l=1] at i = 2916 truncating v[l=2] at i = 2916