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 (red line) and atomization energy (green 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.

../_images/N.default.png

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