Tin

Datasets:

name valence electrons frozen core electrons
default 14 36

14 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -28979.637  
2s 2 -4376.435  
2p 6 -3932.217  
3s 2 -844.572  
3p 6 -698.881  
3d 10 -473.454  
4s 2 -133.800  
4p 6 -89.717  
5s 2 -10.538 2.27
5p 2 -3.696 2.40
4d 10 -25.845 2.24
s 0 16.674 2.27
p 0 23.515 2.40
d 0 1.367 2.24

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Sn 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/Sn.default.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0008
0.18 0.0005
0.20 0.0018