Palladium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
16 |
30 |
|
10 |
36 |
16 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-24132.083 |
|
2s |
2 |
-3524.790 |
|
2p |
6 |
-3163.474 |
|
3s |
2 |
-635.444 |
|
3p |
6 |
-516.131 |
|
3d |
10 |
-325.525 |
|
4s |
2 |
-85.219 |
|
5s |
0 |
-3.315 |
2.32 |
4p |
6 |
-51.209 |
2.57 |
5p |
0 |
-0.314 |
2.57 |
4d |
10 |
-4.047 |
2.32 |
s |
0 |
23.896 |
2.32 |
d |
0 |
23.165 |
2.32 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Pd 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 |
0.0014 |
0.20 |
0.0016 |
10 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-24132.083 |
|
2s |
2 |
-3524.790 |
|
2p |
6 |
-3163.474 |
|
3s |
2 |
-635.444 |
|
3p |
6 |
-516.131 |
|
3d |
10 |
-325.525 |
|
4s |
2 |
-85.219 |
|
4p |
6 |
-51.209 |
|
5s |
0 |
-3.315 |
2.30 |
5p |
0 |
-0.314 |
2.50 |
4d |
10 |
-4.047 |
2.20 |
s |
0 |
23.896 |
2.30 |
p |
0 |
26.897 |
2.50 |
d |
0 |
23.165 |
2.20 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Pd 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 |
0.0050 |
0.18 |
0.0114 |
0.20 |
0.0051 |