Osmium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
14 |
62 |
|
8 |
68 |
14 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-73640.037 |
|
2s |
2 |
-12833.628 |
|
2p |
6 |
-11203.911 |
|
3s |
2 |
-2986.984 |
|
3p |
6 |
-2506.138 |
|
3d |
10 |
-1960.549 |
|
4s |
2 |
-630.119 |
|
4p |
6 |
-471.818 |
|
4d |
10 |
-272.938 |
|
5s |
2 |
-91.235 |
|
4f |
14 |
-52.025 |
|
6s |
2 |
-6.125 |
2.55 |
5p |
6 |
-50.878 |
2.64 |
6p |
0 |
-1.276 |
2.64 |
5d |
6 |
-6.274 |
2.35 |
s |
0 |
21.086 |
2.55 |
d |
0 |
20.938 |
2.35 |
The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Os 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 |
0.0015 |
0.20 |
0.0006 |
8 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-73640.038 |
|
2s |
2 |
-12833.628 |
|
2p |
6 |
-11203.911 |
|
3s |
2 |
-2986.984 |
|
3p |
6 |
-2506.138 |
|
3d |
10 |
-1960.549 |
|
4s |
2 |
-630.119 |
|
4p |
6 |
-471.818 |
|
4d |
10 |
-272.938 |
|
5s |
2 |
-91.235 |
|
4f |
14 |
-52.025 |
|
5p |
6 |
-50.878 |
|
6s |
2 |
-6.125 |
2.50 |
6p |
0 |
-1.276 |
2.70 |
5d |
6 |
-6.274 |
2.50 |
s |
0 |
21.086 |
2.50 |
p |
0 |
25.935 |
2.70 |
d |
0 |
20.938 |
2.50 |
The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Os 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 |
0.0043 |
0.20 |
0.0024 |