Selenium

Datasets:

name valence electrons frozen core electrons
default 6 28

6 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -12496.632  
2s 2 -1606.446  
2p 6 -1413.685  
3s 2 -213.403  
3p 6 -152.994  
3d 10 -53.127  
4s 2 -17.277 1.60
4p 4 -6.512 1.90
s 0 9.934 1.60
p 0 20.699 1.90
d 0 0.000 1.60

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0016
0.18 0.0048
0.20 0.0039