Titanium

Datasets:

name valence electrons frozen core electrons
default 12 10

12 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -4867.684  
2s 2 -536.851  
2p 6 -444.269  
3s 2 -62.623 2.40
4s 2 -4.466 2.40
3p 6 -38.862 2.00
4p 0 -1.467 2.00
3d 2 -4.258 2.00
d 0 22.953 2.00

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0033
0.18 0.0054
0.20 0.0063