Zirconium

Datasets:

name valence electrons frozen core electrons
default 12 28

12 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -17813.048  
2s 2 -2468.689  
2p 6 -2202.555  
3s 2 -404.583  
3p 6 -317.681  
3d 10 -174.716  
4s 2 -54.478 2.50
5s 2 -4.438 2.50
4p 6 -32.467 2.52
5p 0 -1.470 2.52
4d 2 -3.600 2.35
d 0 23.611 2.35

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0015
0.18 0.0023
0.20 0.0033