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.
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 |