Lead¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
14 |
68 |
14 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-87746.510 |
|
2s |
2 |
-15706.645 |
|
2p |
6 |
-13521.627 |
|
3s |
2 |
-3771.233 |
|
3p |
6 |
-3141.421 |
|
3d |
10 |
-2485.543 |
|
4s |
2 |
-853.482 |
|
4p |
6 |
-646.161 |
|
4d |
10 |
-402.230 |
|
5s |
2 |
-143.480 |
|
5p |
6 |
-85.899 |
|
4f |
14 |
-132.981 |
|
6s |
2 |
-11.969 |
2.38 |
6p |
2 |
-3.506 |
2.41 |
5d |
10 |
-21.211 |
2.30 |
s |
0 |
15.243 |
2.38 |
p |
0 |
23.705 |
2.41 |
d |
0 |
6.001 |
2.30 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Pb 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 |
0.0007 |
0.18 |
0.0002 |
0.20 |
0.0004 |