PSGen-1.6.0 PSgen arguments: -element Os -xc PBE -smooth_v -bound l=0:rc=1.55 -bound l=1:rc=1.25 -bound l=2:rc=1.40 Bound state(s): l=0: rc = 1.55 l=1: rc = 1.25 l=2: rc = 1.4 Os Z=76 [Xe] 4f14 5d6 6s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.316e-08 rmax = 49.452 total charge: 76.000 Full atom solution: Weighted sum of eigenvalues: -10636.116719 electron-nucleus energy: -42766.272205 Coulomb interaction energy: 6722.081915 Exc-Vxc: 104.344965 Total energy: -17253.853668 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2715.073504 0.010952 2 0 2.00 -472.849387 0.063254 2 1 6.00 -411.679926 0.051864 3 0 2.00 -110.039270 0.178376 3 1 6.00 -92.081845 0.176419 3 2 10.00 -72.038625 0.143066 4 0 2.00 -23.222500 0.403448 4 1 6.00 -17.333920 0.421645 4 2 10.00 -10.027450 0.431049 4 3 14.00 -1.910181 0.403448 5 0 2.00 -3.364482 0.912513 5 1 6.00 -1.868329 1.030216 5 2 6.00 -0.229874 1.342411 6 0 2.00 -0.225894 2.462235 l=0 ic=154 rc: 1.550000 l=1 ic=124 rc: 1.250000 l=2 ic=139 rc: 1.400000 dv: 8.751501 eig: -0.225894 ae_eig: -0.225894 error: 2.031285e-08 l = 0 ae_norm: 1.000001e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.300000e+00 r[icn]: 2.330000e+00 ae_outnorm: 7.080253e-01 ps_outnorm: 6.620278e-01 dl = -7.874806e-01 outnorm error after correction: -3.509004e-09 dv: 3.393375e+00 eig: -1.868329e+00 ae_eig: -1.868329e+00 error: 1.295718e-08 l = 1 ae_norm: 9.999919e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.000000e-01 r[icn]: 1.880000e+00 ae_outnorm: 5.622892e-02 ps_outnorm: 3.857588e-02 dl = -4.820861e-01 outnorm error after correction: 2.846356e-11 dv: 5.299113e-01 eig: -2.298744e-01 ae_eig: -2.298744e-01 error: -3.256795e-11 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=6.700000e-01 r[icn]: 2.100000e+00 ae_outnorm: 2.897715e-01 ps_outnorm: 2.789131e-01 dl = -1.126940e-01 outnorm error after correction: -1.920036e-10 integral of charge density: 1.400000e+01 smooth_v matching v polynomial at r=7.800000e-01 l=0 eigenvalue correction: -3.895112e-05 matching v polynomial at r=6.300000e-01 l=1 eigenvalue correction: 2.107799e-03 matching v polynomial at r=7.000000e-01 l=2 eigenvalue correction: 7.854383e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.225894 -0.226011 -1.164683e-04 l=1 -1.868329 -1.867896 4.331055e-04 l=2 -0.229874 -0.229810 6.487444e-05 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.330 0.708025 0.707736 2.889666e-04 l=1 1.880 0.056229 0.056320 -9.122850e-05 l=2 2.100 0.289771 0.289955 -1.832604e-04 truncating v[l=0] at i = 2800 truncating v[l=1] at i = 2800 truncating v[l=2] at i = 2800