Iridium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
15 |
62 |
|
9 |
68 |
15 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-75877.464 |
|
2s |
2 |
-13282.588 |
|
2p |
6 |
-11570.888 |
|
3s |
2 |
-3107.161 |
|
3p |
6 |
-2604.185 |
|
3d |
10 |
-2041.440 |
|
4s |
2 |
-662.603 |
|
4p |
6 |
-497.006 |
|
4d |
10 |
-291.073 |
|
5s |
2 |
-97.625 |
|
4f |
14 |
-62.244 |
|
6s |
2 |
-6.307 |
2.45 |
5p |
6 |
-54.741 |
2.51 |
6p |
0 |
-1.224 |
2.51 |
5d |
7 |
-7.169 |
2.43 |
s |
0 |
20.905 |
2.45 |
d |
0 |
20.043 |
2.43 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Ir 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 |
0.0015 |
0.18 |
0.0009 |
0.20 |
0.0008 |
9 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-75877.464 |
|
2s |
2 |
-13282.588 |
|
2p |
6 |
-11570.888 |
|
3s |
2 |
-3107.161 |
|
3p |
6 |
-2604.185 |
|
3d |
10 |
-2041.440 |
|
4s |
2 |
-662.603 |
|
4p |
6 |
-497.006 |
|
4d |
10 |
-291.073 |
|
5s |
2 |
-97.625 |
|
4f |
14 |
-62.244 |
|
5p |
6 |
-54.741 |
|
6s |
2 |
-6.307 |
2.30 |
6p |
0 |
-1.224 |
2.60 |
5d |
7 |
-7.169 |
2.00 |
s |
0 |
20.905 |
2.30 |
p |
0 |
25.988 |
2.60 |
d |
0 |
20.043 |
2.00 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Ir 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 |
0.0114 |
0.18 |
0.0057 |
0.20 |
0.0155 |