Lithium

Datasets:

name valence electrons frozen core electrons
default 1 2

1 valence electron

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -51.854  
2s 1 -2.874 2.00
2p 0 -1.090 2.00
s 0 24.337 2.00
p 0 26.121 2.00
d 0 0.000 2.00

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