Hafnium

Datasets:

name valence electrons frozen core electrons
default 12 60

12 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -65114.796  
2s 2 -11142.444  
2p 6 -9804.246  
3s 2 -2539.100  
3p 6 -2137.498  
3d 10 -1656.047  
4s 2 -511.353  
4p 6 -379.173  
4d 10 -206.720  
4f 14 -16.861  
5s 2 -66.831 2.64
6s 2 -5.097 2.64
5p 6 -35.599 2.47
6p 0 -1.401 2.47
5d 2 -2.699 2.52
d 0 24.513 2.52

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0005
0.18 0.0008
0.20 0.0008