Selenium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
6 |
28 |
6 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-12496.632 |
|
2s |
2 |
-1606.446 |
|
2p |
6 |
-1413.685 |
|
3s |
2 |
-213.403 |
|
3p |
6 |
-152.994 |
|
3d |
10 |
-53.127 |
|
4s |
2 |
-17.277 |
1.60 |
4p |
4 |
-6.512 |
1.90 |
s |
0 |
9.934 |
1.60 |
p |
0 |
20.699 |
1.90 |
d |
0 |
0.000 |
1.60 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Se 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 |
0.0016 |
0.18 |
0.0048 |
0.20 |
0.0039 |