Iodine

Datasets:

name valence electrons frozen core electrons
default 7 46

7 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -32939.010  
2s 2 -5091.243  
2p 6 -4574.303  
3s 2 -1027.631  
3p 6 -859.443  
3d 10 -606.009  
4s 2 -180.397  
4p 6 -127.592  
4d 10 -50.286  
5s 2 -17.382 2.20
5p 5 -7.088 2.20
s 0 9.829 2.20
p 0 20.123 2.20
d 0 0.000 2.20

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0015
0.18 0.0021
0.20 0.0005