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 (red line) and atomization energy (green 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