Lead

Datasets:

name valence electrons frozen core electrons
default 14 68

14 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -87746.510  
2s 2 -15706.645  
2p 6 -13521.627  
3s 2 -3771.233  
3p 6 -3141.421  
3d 10 -2485.543  
4s 2 -853.482  
4p 6 -646.161  
4d 10 -402.230  
5s 2 -143.480  
5p 6 -85.899  
4f 14 -132.981  
6s 2 -11.969 2.38
6p 2 -3.506 2.41
5d 10 -21.211 2.30
s 0 15.243 2.38
p 0 23.705 2.41
d 0 6.001 2.30

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Pb dimer relative to completely converged numbers (plane-wave calculation at 1500 eV). Also shown are finite-difference and LCAO (dzp) calculations at gridspacings 0.143 Å, 0.167 Å and 0.200 Å.

../_images/Pb.default.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0007
0.18 0.0002
0.20 0.0004