Tin¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
14 |
36 |
14 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-28979.637 |
|
2s |
2 |
-4376.435 |
|
2p |
6 |
-3932.217 |
|
3s |
2 |
-844.572 |
|
3p |
6 |
-698.881 |
|
3d |
10 |
-473.454 |
|
4s |
2 |
-133.800 |
|
4p |
6 |
-89.717 |
|
5s |
2 |
-10.538 |
2.27 |
5p |
2 |
-3.696 |
2.40 |
4d |
10 |
-25.845 |
2.24 |
s |
0 |
16.674 |
2.27 |
p |
0 |
23.515 |
2.40 |
d |
0 |
1.367 |
2.24 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Sn 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 |
0.0008 |
0.18 |
0.0005 |
0.20 |
0.0018 |