Platinum¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
16 |
62 |
|
10 |
68 |
16 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-78155.815 |
|
2s |
2 |
-13739.475 |
|
2p |
6 |
-11941.817 |
|
3s |
2 |
-3227.793 |
|
3p |
6 |
-2701.674 |
|
3d |
10 |
-2121.287 |
|
4s |
2 |
-693.308 |
|
4p |
6 |
-520.085 |
|
4d |
10 |
-306.914 |
|
5s |
2 |
-101.397 |
|
4f |
14 |
-70.122 |
|
6s |
1 |
-5.628 |
2.47 |
5p |
6 |
-56.051 |
2.59 |
6p |
0 |
-0.845 |
2.59 |
5d |
9 |
-6.153 |
2.47 |
s |
0 |
21.583 |
2.47 |
d |
0 |
21.058 |
2.47 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Pt 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 |
0.0006 |
0.20 |
0.0017 |
10 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-78155.815 |
|
2s |
2 |
-13739.475 |
|
2p |
6 |
-11941.817 |
|
3s |
2 |
-3227.793 |
|
3p |
6 |
-2701.674 |
|
3d |
10 |
-2121.287 |
|
4s |
2 |
-693.308 |
|
4p |
6 |
-520.085 |
|
4d |
10 |
-306.914 |
|
5s |
2 |
-101.397 |
|
4f |
14 |
-70.122 |
|
5p |
6 |
-56.051 |
|
6s |
1 |
-5.628 |
2.50 |
6p |
0 |
-0.845 |
2.70 |
5d |
9 |
-6.153 |
2.30 |
s |
0 |
21.583 |
2.50 |
p |
0 |
26.367 |
2.70 |
d |
0 |
21.058 |
2.30 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Pt 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 |
0.0049 |
0.18 |
0.0017 |
0.20 |
0.0048 |