PSGen-1.6.1 PSgen arguments: -element Ge -xc LDA -smooth_v -bound l=0:rc=1.10 -bound l=1:rc=1.25 -bound l=2:rc=1.00 Bound state(s): l=0: rc = 1.1 l=1: rc = 1.25 l=2: rc = 1 Ge Z=32 [Ar] 3d10 4s2 4p2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 3.125e-08 rmax = 49.473 total charge: 32.000 Full atom solution: Weighted sum of eigenvalues: -1218.787207 electron-nucleus energy: -5054.390634 Coulomb interaction energy: 901.944696 Exc-Vxc: 24.835598 Total energy: -2095.896304 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -402.080635 0.030671 2 0 2.00 -50.326437 0.176227 2 1 6.00 -44.027914 0.141068 3 0 2.00 -6.164090 0.541864 3 1 6.00 -4.240126 0.541864 3 2 10.00 -1.086063 0.497822 4 0 2.00 -0.439106 1.719946 4 1 2.00 -0.148902 2.194635 l=0 ic=109 rc: 1.100000 l=1 ic=124 rc: 1.250000 l=2 ic=99 rc: 1.000000 dv: 11.476719 eig: -0.439106 ae_eig: -0.439106 error: 6.886948e-08 l = 0 ae_norm: 1.000005e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=8.400000e-01 r[icn]: 1.650000e+00 ae_outnorm: 6.924032e-01 ps_outnorm: 6.509150e-01 dl = -6.300881e-01 outnorm error after correction: -5.958177e-10 dv: 6.050790e+00 eig: -1.489023e-01 ae_eig: -1.489023e-01 error: -1.398871e-09 l = 1 ae_norm: 1.000000e+00 l = 1 ps_norm: 1.000000e+00 l=1 rctp=9.100000e-01 r[icn]: 1.880000e+00 ae_outnorm: 7.906617e-01 ps_outnorm: 7.719920e-01 dl = -4.252363e-01 outnorm error after correction: -3.657818e-11 dv: -9.533417e+00 eig: -1.086063e+00 ae_eig: -1.086063e+00 error: -7.561725e-08 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=4.400000e-01 r[icn]: 1.500000e+00 ae_outnorm: 4.908465e-02 ps_outnorm: 1.089998e-01 dl = 1.687280e+00 outnorm error after correction: -1.201095e-08 integral of charge density: 1.400000e+01 smooth_v matching v polynomial at r=5.500000e-01 l=0 eigenvalue correction: -3.556884e-05 matching v polynomial at r=6.300000e-01 l=1 eigenvalue correction: -1.552293e-05 matching v polynomial at r=5.000000e-01 l=2 eigenvalue correction: 1.573832e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.439106 -0.439162 -5.576769e-05 l=1 -0.148902 -0.148909 -6.265949e-06 l=2 -1.086063 -1.085357 7.059225e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 1.650 0.692403 0.692298 1.053101e-04 l=1 1.880 0.790662 0.790592 6.978826e-05 l=2 1.500 0.049085 0.049138 -5.347266e-05 truncating v[l=0] at i = 1077 truncating v[l=1] at i = 1077 truncating v[l=2] at i = 1077