Chromium

Datasets:

name valence electrons frozen core electrons
default 6 18

6 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -5879.193  
2s 2 -667.014  
2p 6 -560.714  
3s 2 -73.975  
3p 6 -45.446  
4s 1 -4.007 2.20
4p 0 -0.989 2.30
3d 5 -2.913 2.10
s 0 23.205 2.20
p 0 26.222 2.30
d 0 24.299 2.10

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Cr 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/Cr.default.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0009
0.18 0.0012
0.20 0.0015