PSGen-1.6.1 PSgen arguments: -element Eu -xc LDA -smooth_v -bound l=0:rc=1.80 -bound l=1:rc=1.50 -bound l=2:rc=0.90 -bound l=3:rc=0.80 Bound state(s): l=0: rc = 1.8 l=1: rc = 1.5 l=2: rc = 0.9 l=3: rc = 0.8 Eu Z=63 [Xe] 4f7 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.587e-08 rmax = 49.456 total charge: 63.000 Full atom solution: Weighted sum of eigenvalues: -6701.399198 electron-nucleus energy: -26421.855820 Coulomb interaction energy: 4211.973725 Exc-Vxc: 76.689880 Total energy: -10836.683042 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-1775.916146 0.014169 2 0 2.00 -291.667920 0.079748 2 1 6.00 -259.977886 0.064786 3 0 2.00 -64.163036 0.227843 3 1 6.00 -54.301120 0.222914 3 2 10.00 -41.087682 0.183085 4 0 2.00 -12.718572 0.523085 4 1 6.00 -9.472468 0.546473 4 2 10.00 -4.949988 0.570907 4 3 7.00 -0.107154 0.589947 5 0 2.00 -1.645924 1.227457 5 1 6.00 -0.877225 1.399575 6 0 2.00 -0.138517 3.545475 l=0 ic=179 rc: 1.800000 l=1 ic=149 rc: 1.500000 l=2 ic=89 rc: 0.900000 l=3 ic=79 rc: 0.800000 dv: 9.928914 eig: -0.138517 ae_eig: -0.138517 error: 1.221918e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.090000e+00 r[icn]: 2.700000e+00 ae_outnorm: 8.692894e-01 ps_outnorm: 8.784845e-01 dl = 5.893789e-01 outnorm error after correction: 2.852911e-10 dv: 3.015530e+00 eig: -8.772248e-01 ae_eig: -8.772248e-01 error: 9.171242e-10 l = 1 ae_norm: 9.999973e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.200000e-01 r[icn]: 2.250000e+00 ae_outnorm: 1.398871e-01 ps_outnorm: 1.006645e-01 dl = -5.562259e-01 outnorm error after correction: -1.514754e-10 dv: -8.188144e+00 eig: -4.949988e+00 ae_eig: -4.949988e+00 error: -5.997965e-08 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=3.600000e-01 r[icn]: 1.350000e+00 ae_outnorm: 1.308319e-02 ps_outnorm: 1.973786e-02 dl = 5.976024e-01 outnorm error after correction: -1.158128e-10 dv: -1.203161e+01 eig: -1.071543e-01 ae_eig: -1.071544e-01 error: 3.847455e-08 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=4.400000e-01 r[icn]: 1.210000e+00 ae_outnorm: 2.459583e-01 ps_outnorm: 3.421565e-01 dl = 1.183727e+00 outnorm error after correction: 4.284791e-09 integral of charge density: 2.500000e+01 smooth_v matching v polynomial at r=9.000000e-01 l=0 eigenvalue correction: 1.529277e-07 matching v polynomial at r=7.500000e-01 l=1 eigenvalue correction: -3.430779e-03 matching v polynomial at r=4.500000e-01 l=2 eigenvalue correction: 2.048773e-03 matching v polynomial at r=4.000000e-01 l=3 eigenvalue correction: 2.591549e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.138517 -0.138534 -1.709648e-05 l=1 -0.877225 -0.879436 -2.211565e-03 l=2 -4.949988 -4.944653 5.334558e-03 l=3 -0.107154 -0.104291 2.862925e-03 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.700 0.869289 0.869417 -1.274167e-04 l=1 2.250 0.139887 0.138877 1.010322e-03 l=2 1.350 0.013083 0.013112 -2.865492e-05 l=3 1.210 0.245958 0.246877 -9.184382e-04 truncating v[l=0] at i = 1369 truncating v[l=1] at i = 1369 truncating v[l=2] at i = 1369 truncating v[l=3] at i = 1369