Sulfur

Datasets:

name valence electrons frozen core electrons
default 6 10

6 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -2405.487  
2s 2 -211.683  
2p 6 -156.507  
3s 2 -17.254 1.84
3p 4 -7.008 1.85
s 0 9.957 1.84
p 0 20.203 1.85
d 0 0.000 1.70

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0002
0.18 0.0015
0.20 0.0014