PSGen-1.6.1 PSgen arguments: -element V -xc LDA -smooth_v -bound l=0:rc=1.45 -bound l=1:rc=1.35 -bound l=2:rc=1.3 Bound state(s): l=0: rc = 1.45 l=1: rc = 1.35 l=2: rc = 1.3 V Z=23 [Ar] 3d3 4s2 xc = LDA scalar relativistic core = yes mmax = 2000 rmin = 4.348e-08 rmax = 49.481 total charge: 23.000 Full atom solution: Weighted sum of eigenvalues: -564.129255 electron-nucleus energy: -2256.133573 Coulomb interaction energy: 396.871998 Exc-Vxc: 13.943013 Total energy: -947.058240 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00 -196.651876 0.043297 2 0 2.00 -22.089491 0.255043 2 1 6.00 -18.478810 0.207017 3 0 2.00 -2.566095 0.811862 3 1 6.00 -1.615289 0.837671 3 2 3.00 -0.197699 0.882521 4 0 2.00 -0.178321 2.722718 l=0 ic=144 rc: 1.450000 l=1 ic=134 rc: 1.350000 l=2 ic=129 rc: 1.300000 dv: 8.938529 eig: -0.178321 ae_eig: -0.178321 error: 2.392970e-09 l = 0 ae_norm: 1.000001e+00 l = 0 ps_norm: 1.000000e+00 l=0 rctp=1.530000e+00 r[icn]: 2.180000e+00 ae_outnorm: 8.323655e-01 ps_outnorm: 8.285571e-01 dl = -1.386811e-01 outnorm error after correction: 6.994405e-12 dv: -1.914739e+00 eig: -1.615289e+00 ae_eig: -1.615289e+00 error: 4.135891e-09 l = 1 ae_norm: 9.999999e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=4.100000e-01 r[icn]: 2.030000e+00 ae_outnorm: 2.413023e-02 ps_outnorm: 2.962933e-02 dl = 2.669135e-01 outnorm error after correction: -7.566128e-12 dv: -3.682020e+00 eig: -1.976993e-01 ae_eig: -1.976993e-01 error: -2.340152e-08 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=6.200000e-01 r[icn]: 1.960000e+00 ae_outnorm: 2.126811e-01 ps_outnorm: 2.993272e-01 dl = 1.015826e+00 outnorm error after correction: 4.467413e-10 integral of charge density: 1.100000e+01 smooth_v matching v polynomial at r=7.300000e-01 l=0 eigenvalue correction: 6.373038e-06 matching v polynomial at r=6.800000e-01 l=1 eigenvalue correction: 1.727495e-03 matching v polynomial at r=6.500000e-01 l=2 eigenvalue correction: 2.076011e-04 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.178321 -0.178304 1.641792e-05 l=1 -1.615289 -1.614342 9.464907e-04 l=2 -0.197699 -0.197911 -2.112692e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.180 0.832366 0.832364 1.900623e-06 l=1 2.030 0.024130 0.024181 -5.058717e-05 l=2 1.960 0.212681 0.212503 1.776812e-04 truncating v[l=0] at i = 1064 truncating v[l=1] at i = 1064 truncating v[l=2] at i = 1064