Indium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
13 |
36 |
13 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-27722.980 |
|
2s |
2 |
-4152.339 |
|
2p |
6 |
-3730.072 |
|
3s |
2 |
-787.966 |
|
3p |
6 |
-649.199 |
|
3d |
10 |
-432.739 |
|
4s |
2 |
-119.547 |
|
4p |
6 |
-78.146 |
|
5s |
2 |
-8.203 |
2.24 |
5p |
1 |
-2.521 |
2.35 |
4d |
10 |
-18.629 |
2.17 |
s |
0 |
19.008 |
2.24 |
p |
0 |
24.691 |
2.35 |
d |
0 |
8.583 |
2.17 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a In 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 |
0.0003 |
0.18 |
0.0026 |
0.20 |
0.0038 |