Nickel¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
16 |
12 |
|
10 |
18 |
16 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-8208.663 |
|
2s |
2 |
-981.546 |
|
2p |
6 |
-844.714 |
|
3s |
2 |
-111.022 |
|
4s |
2 |
-5.642 |
2.20 |
3p |
6 |
-71.394 |
2.28 |
4p |
0 |
-1.226 |
2.28 |
3d |
8 |
-8.875 |
2.15 |
s |
0 |
21.570 |
2.20 |
d |
0 |
18.337 |
2.15 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Ni 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 |
0.0007 |
0.18 |
0.0008 |
0.20 |
0.0012 |
10 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-8208.663 |
|
2s |
2 |
-981.546 |
|
2p |
6 |
-844.714 |
|
3s |
2 |
-111.022 |
|
3p |
6 |
-71.394 |
|
4s |
2 |
-5.642 |
1.80 |
4p |
0 |
-1.226 |
1.90 |
3d |
8 |
-8.875 |
1.80 |
s |
0 |
21.570 |
1.80 |
p |
0 |
25.986 |
1.90 |
d |
0 |
18.337 |
1.80 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Ni 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 |
0.0043 |
0.18 |
0.0113 |
0.20 |
0.0037 |