Phosphorus

Datasets:

name valence electrons frozen core electrons
default 5 10

5 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -2083.838  
2s 2 -173.973  
2p 6 -124.494  
3s 2 -13.968 1.80
3p 3 -5.506 1.80
s 0 13.244 1.80
p 0 21.705 1.80
d 0 0.000 1.80

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0005
0.18 0.0014
0.20 0.0004