Sodium

Datasets:

name valence electrons frozen core electrons
default 7 4
'1' 1 10

7 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -1033.634  
2s 2 -56.749  
3s 1 -2.744 2.27
2p 6 -28.672 2.30
3p 0 -0.743 2.30
s 0 24.468 2.27
d 0 0.000 2.34

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0004
0.18 0.0001
0.20 0.0005

1 valence electron

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -1033.634  
2s 2 -56.749  
2p 6 -28.672  
3s 1 -2.744 2.55
3p 0 -0.743 2.55
s 0 24.467 2.55
p 0 26.468 2.55
d 0 0.000 2.55

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Na 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/Na.1.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0001
0.18 0.0001
0.20 0.0002