Yttrium

Datasets:

name valence electrons frozen core electrons
default 11 28

11 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -16856.686  
2s 2 -2310.481  
2p 6 -2057.934  
3s 2 -368.814  
3p 6 -286.710  
3d 10 -151.210  
4s 2 -47.973 2.51
5s 2 -4.101 2.51
4p 6 -27.921 2.49
5p 0 -1.441 2.49
4d 1 -2.517 2.43
d 0 24.695 2.43

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

Egg-box errors in finite-difference mode:

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