Calcium

Datasets:

name valence electrons frozen core electrons
default 10 10

10 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -3948.629  
2s 2 -414.318  
2p 6 -334.744  
3s 2 -47.086 2.22
4s 2 -3.766 2.22
3p 6 -28.008 2.18
p 0 -0.797 2.18
d 0 0.000 1.77

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0008
0.18 0.0010
0.20 0.0024