PSGen-1.6.0 PSgen arguments: -element Np -xc PBE -smooth_v -bound l=0:rc=1.70 -bound l=1:rc=1.75 -bound l=2:rc=1.65 -bound l=3:rc=1.05 Bound state(s): l=0: rc = 1.7 l=1: rc = 1.75 l=2: rc = 1.65 l=3: rc = 1.05 Np Z=93 [Rn] 5f4 6d1 7s2 xc = PBE scalar relativistic core = yes mmax = 2000 rmin = 1.075e-08 rmax = 49.447 total charge: 93.000 Full atom solution: Weighted sum of eigenvalues: -18233.420578 electron-nucleus energy: -73010.286130 Coulomb interaction energy: 10682.719869 Exc-Vxc: 148.814409 Total energy: -28767.326039 n l f e[n,l] r_peak - - - ------ ------ 1 0 2.00-4381.631414 0.007937 2 0 2.00 -822.672474 0.047104 2 1 6.00 -680.296125 0.040307 3 0 2.00 -208.485376 0.134100 3 1 6.00 -169.094264 0.137118 3 2 10.00 -135.636016 0.112225 4 0 2.00 -53.512795 0.298852 4 1 6.00 -40.659707 0.319491 4 2 10.00 -27.965840 0.323066 4 3 14.00 -14.582760 0.279546 5 0 2.00 -11.980312 0.616096 5 1 6.00 -7.987962 0.688629 5 2 10.00 -3.846087 0.778317 5 3 4.00 -0.156984 1.016637 6 0 2.00 -1.835854 1.313232 6 1 6.00 -0.881709 1.569210 6 2 1.00 -0.083169 2.342584 7 0 2.00 -0.158181 3.382269 l=0 ic=169 rc: 1.700000 l=1 ic=174 rc: 1.750000 l=2 ic=164 rc: 1.650000 l=3 ic=104 rc: 1.050000 dv: 17.140306 eig: -0.158181 ae_eig: -0.158181 error: 3.043477e-08 l = 0 ae_norm: 9.999954e-01 l = 0 ps_norm: 1.000000e+00 l=0 rctp=2.080000e+00 r[icn]: 2.550000e+00 ae_outnorm: 8.849718e-01 ps_outnorm: 9.044990e-01 dl = 1.874271e+00 outnorm error after correction: -1.382489e-08 dv: 2.871903e+00 eig: -8.817087e-01 ae_eig: -8.817087e-01 error: -2.647793e-09 l = 1 ae_norm: 9.999964e-01 l = 1 ps_norm: 1.000000e+00 l=1 rctp=5.800000e-01 r[icn]: 2.630000e+00 ae_outnorm: 8.842954e-02 ps_outnorm: 5.526142e-02 dl = -6.570002e-01 outnorm error after correction: 2.322918e-11 dv: 3.673243e+00 eig: -8.316932e-02 ae_eig: -8.316931e-02 error: -3.826054e-09 l = 2 ae_norm: 1.000000e+00 l = 2 ps_norm: 1.000000e+00 l=2 rctp=9.600000e-01 r[icn]: 2.480000e+00 ae_outnorm: 6.582254e-01 ps_outnorm: 6.161292e-01 dl = -5.861070e-01 outnorm error after correction: -4.874489e-10 dv: -1.699353e+00 eig: -1.569837e-01 ae_eig: -1.569837e-01 error: -7.250869e-10 l = 3 ae_norm: 1.000000e+00 l = 3 ps_norm: 1.000000e+00 l=3 rctp=5.800000e-01 r[icn]: 1.580000e+00 ae_outnorm: 3.112691e-01 ps_outnorm: 3.319873e-01 dl = 2.370397e-01 outnorm error after correction: 3.246953e-11 integral of charge density: 1.300000e+01 smooth_v matching v polynomial at r=8.500000e-01 l=0 eigenvalue correction: 3.404994e-06 matching v polynomial at r=8.800000e-01 l=1 eigenvalue correction: -1.767449e-03 matching v polynomial at r=8.300000e-01 l=2 eigenvalue correction: 5.113337e-05 matching v polynomial at r=5.300000e-01 l=3 eigenvalue correction: -1.260928e-03 bound states test: eigenvalue test: AE pseudo error ---------------- -- ------ ----- l=0 -0.158181 -0.158215 -3.451046e-05 l=1 -0.881709 -0.882532 -8.232954e-04 l=2 -0.083169 -0.082972 1.973395e-04 l=3 -0.156984 -0.156567 4.170828e-04 norm test: rcn AE pseudo error ---------- --- -- ------ ----- l=0 2.550 0.884972 0.885077 -1.052497e-04 l=1 2.630 0.088430 0.088141 2.887172e-04 l=2 2.480 0.658225 0.659074 -8.488331e-04 l=3 1.580 0.311269 0.311234 3.526810e-05 truncating v[l=0] at i = 3979 truncating v[l=1] at i = 3979 truncating v[l=2] at i = 3979 truncating v[l=3] at i = 3979