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 (blue line) and atomization energy (orange 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.
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 |