Rhodium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
15 |
30 |
|
9 |
36 |
15 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-23017.979 |
|
2s |
2 |
-3337.956 |
|
2p |
6 |
-2993.479 |
|
3s |
2 |
-596.483 |
|
3p |
6 |
-482.896 |
|
3d |
10 |
-300.620 |
|
4s |
2 |
-82.430 |
|
5s |
1 |
-4.297 |
2.40 |
4p |
6 |
-50.429 |
2.61 |
5p |
0 |
-0.852 |
2.61 |
4d |
8 |
-5.942 |
2.35 |
s |
0 |
22.915 |
2.40 |
d |
0 |
21.270 |
2.35 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Rh 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 |
0.0012 |
0.18 |
0.0003 |
0.20 |
0.0009 |
9 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-23017.979 |
|
2s |
2 |
-3337.956 |
|
2p |
6 |
-2993.479 |
|
3s |
2 |
-596.483 |
|
3p |
6 |
-482.896 |
|
3d |
10 |
-300.620 |
|
4s |
2 |
-82.430 |
|
4p |
6 |
-50.429 |
|
5s |
1 |
-4.297 |
2.50 |
5p |
0 |
-0.852 |
2.50 |
4d |
8 |
-5.942 |
2.50 |
s |
0 |
22.915 |
2.50 |
p |
0 |
26.360 |
2.50 |
d |
0 |
21.270 |
2.50 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Rh 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 |
0.0010 |
0.18 |
0.0016 |
0.20 |
0.0051 |