Germanium

Datasets:

name valence electrons frozen core electrons
default 4 28

4 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -10954.707  
2s 2 -1371.237  
2p 6 -1198.766  
3s 2 -168.413  
3p 6 -115.631  
3d 10 -29.312  
4s 2 -11.726 1.90
4p 2 -3.896 1.90
s 0 15.485 1.90
p 0 23.315 1.90
d 0 0.000 1.90

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0016
0.18 0.0016
0.20 0.0014