PSGen-1.6.1 PSgen arguments: -element W -xc LDA -smooth_v -bound l=0:rc=1.55 -bound l=1:rc=1.25 -bound l=2:rc=1.55 Bound state(s): l=0: rc = 1.55 l=1: rc = 1.25 l=2: rc = 1.55 W Z=74 [Xe] 4f14 5d4 6s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 1.351e-08 rmax = 49.452 total charge: 74.000 Full atom solution: Weighted sum of eigenvalues: -9929.790488 electron-nucleus energy: -39901.013610 Coulomb interaction energy: 6305.877399 Exc-Vxc: 102.565777 Total energy: -16133.102110 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-2551.863337 0.011436 2 0 2.00 -440.489900 0.065186 2 1 6.00 -385.362359 0.053462 3 0 2.00 -101.429332 0.183596 3 1 6.00 -85.107349 0.181584 3 2 10.00 -66.305349 0.148924 4 0 2.00 -20.899784 0.419440 4 1 6.00 -15.543739 0.438335 4 2 10.00 -8.755840 0.448100 4 3 14.00 -1.229790 0.424086 5 0 2.00 -2.914027 0.958248 5 1 6.00 -1.594269 1.081690 5 2 4.00 -0.172019 1.488819 6 0 2.00 -0.217206 2.640068 l=0 ic=154 rc: 1.550000 l=1 ic=124 rc: 1.250000 l=2 ic=154 rc: 1.550000 dv: 9.788553 eig: -0.217206 ae_eig: -0.217206 error: 1.364466e-09 l = 0 ae_norm: 1.000002e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.550000e+00 r[icn]: 2.330000e+00 ae_outnorm: 7.666526e-01 ps_outnorm: 7.451130e-01 dl = -5.434075e-01 outnorm error after correction: 6.126766e-11 dv: 3.875262e+00 eig: -1.594269e+00 ae_eig: -1.594269e+00 error: 5.945671e-09 l = 1 ae_norm: 9.999932e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.200000e-01 r[icn]: 1.880000e+00 ae_outnorm: 8.593511e-02 ps_outnorm: 5.978647e-02 dl = -5.198932e-01 outnorm error after correction: -3.115823e-10 dv: 9.409665e-03 eig: -1.720190e-01 ae_eig: -1.720190e-01 error: -1.583403e-11 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=7.500000e-01 r[icn]: 2.330000e+00 ae_outnorm: 3.125764e-01 ps_outnorm: 3.102975e-01 dl = -2.319718e-02 outnorm error after correction: 3.275158e-14 integral of charge density: 1.200000e+01 smooth_v matching v polynomial at r=7.800000e-01 l=0 eigenvalue correction: 1.267903e-05 matching v polynomial at r=6.300000e-01 l=1 eigenvalue correction: -1.957035e-03 matching v polynomial at r=7.800000e-01 l=2 eigenvalue correction: 7.849166e-05 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.217206 -0.217273 -6.683650e-05 l=1 -1.594269 -1.595660 -1.390999e-03 l=2 -0.172019 -0.171848 1.708920e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.330 0.766653 0.766670 -1.759021e-05 l=1 1.880 0.085935 0.085720 2.148672e-04 l=2 2.330 0.312576 0.312943 -3.666722e-04 truncating v[l=0] at i = 936 truncating v[l=1] at i = 936 truncating v[l=2] at i = 936