Nitrogen¶
Datasets:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
5 |
2 |
5 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
1s |
2 |
-384.706 |
|
2s |
2 |
-18.583 |
1.14 |
2p |
3 |
-7.089 |
1.00 |
s |
0 |
8.629 |
1.14 |
p |
0 |
20.123 |
1.00 |
d |
0 |
0.000 |
1.09 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a N 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 |
0.0013 |
0.18 |
0.0025 |
0.20 |
0.0341 |