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