PSGen-1.6.0 PSgen arguments: -element Ni -xc PBE -smooth_v -bound l=0:rc=1.20 -bound l=1:rc=1.00 -bound l=2:rc=1.10 Bound state(s): l=0: rc = 1.2 l=1: rc = 1 l=2: rc = 1.1 Ni Z=28 [Ar] 3d8 4s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 3.571e-08 rmax = 49.476 total charge: 28.000 Full atom solution: Weighted sum of eigenvalues: -888.925713 electron-nucleus energy: -3649.462912 Coulomb interaction energy: 650.496165 Exc-Vxc: 18.884685 Total energy: -1520.537193 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -301.793037 0.035329 2 0 2.00 -36.081659 0.202889 2 1 6.00 -31.041524 0.164360 3 0 2.00 -4.081355 0.632628 3 1 6.00 -2.623460 0.646092 3 2 8.00 -0.326118 0.626001 4 0 2.00 -0.207378 2.214844 l=0 ic=119 rc: 1.200000 l=1 ic=99 rc: 1.000000 l=2 ic=109 rc: 1.100000 dv: 11.125128 eig: -0.207378 ae_eig: -0.207378 error: 7.935783e-08 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.210000e+00 r[icn]: 1.800000e+00 ae_outnorm: 8.292044e-01 ps_outnorm: 8.158799e-01 dl = -4.028570e-01 outnorm error after correction: -1.613574e-10 dv: -2.851659e+00 eig: -2.623460e+00 ae_eig: -2.623460e+00 error: 8.420344e-10 l = 1 ae_norm: 9.999996e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=3.100000e-01 r[icn]: 1.500000e+00 ae_outnorm: 3.003554e-02 ps_outnorm: 3.480972e-02 dl = 1.940938e-01 outnorm error after correction: -3.848380e-13 dv: -6.521403e+00 eig: -3.261182e-01 ae_eig: -3.261182e-01 error: -2.560540e-08 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=5.000000e-01 r[icn]: 1.650000e+00 ae_outnorm: 1.271693e-01 ps_outnorm: 2.182657e-01 dl = 1.354136e+00 outnorm error after correction: 4.580267e-09 integral of charge density: 1.600000e+01 smooth_v matching v polynomial at r=6.000000e-01 l=0 eigenvalue correction: -2.544741e-05 matching v polynomial at r=5.000000e-01 l=1 eigenvalue correction: 1.709157e-02 matching v polynomial at r=5.500000e-01 l=2 eigenvalue correction: -8.263423e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.207378 -0.207142 2.358784e-04 l=1 -2.623460 -2.610516 1.294478e-02 l=2 -0.326118 -0.327959 -1.840524e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.800 0.829204 0.829327 -1.228032e-04 l=1 1.500 0.030036 0.030471 -4.357010e-04 l=2 1.650 0.127169 0.126475 6.941640e-04 truncating v[l=0] at i = 2875 truncating v[l=1] at i = 2875 truncating v[l=2] at i = 2875