Antimony¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
15 |
36 |
15 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-30267.669 |
|
2s |
2 |
-4607.561 |
|
2p |
6 |
-4140.285 |
|
3s |
2 |
-903.369 |
|
3p |
6 |
-750.476 |
|
3d |
10 |
-515.902 |
|
4s |
2 |
-148.684 |
|
4p |
6 |
-101.806 |
|
5s |
2 |
-12.815 |
2.18 |
5p |
3 |
-4.830 |
2.33 |
4d |
10 |
-33.514 |
2.26 |
s |
0 |
14.396 |
2.18 |
p |
0 |
22.381 |
2.33 |
d |
0 |
-6.303 |
2.26 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Sb 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 |
0.0004 |
0.18 |
0.0003 |
0.20 |
0.0011 |