Carbon

Datasets:

name

valence electrons

frozen core electrons

default

4

2

4 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-273.374

2s

2

-13.751

1.20

2p

2

-5.285

1.20

s

0

13.461

1.20

p

0

21.927

1.20

d

0

0.000

1.20

The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a C 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/C.default.png

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0006

0.18

0.0006

0.20

0.0010