Niobium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
13 |
28 |
|
5 |
36 |
13 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-18795.035 |
|
2s |
2 |
-2629.534 |
|
2p |
6 |
-2349.185 |
|
3s |
2 |
-438.736 |
|
3p |
6 |
-346.867 |
|
3d |
10 |
-196.299 |
|
4s |
2 |
-58.361 |
2.50 |
5s |
1 |
-3.980 |
2.50 |
4p |
6 |
-34.526 |
2.50 |
5p |
0 |
-1.111 |
2.50 |
4d |
4 |
-3.041 |
2.35 |
d |
0 |
24.171 |
2.35 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Nb 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 |
0.0003 |
0.18 |
0.0016 |
0.20 |
0.0006 |
5 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-18795.035 |
|
2s |
2 |
-2629.535 |
|
2p |
6 |
-2349.185 |
|
3s |
2 |
-438.736 |
|
3p |
6 |
-346.867 |
|
3d |
10 |
-196.299 |
|
4s |
2 |
-58.361 |
|
4p |
6 |
-34.526 |
|
5s |
1 |
-3.980 |
2.90 |
5p |
0 |
-1.111 |
2.90 |
4d |
4 |
-3.041 |
2.60 |
s |
0 |
23.232 |
2.90 |
p |
0 |
26.100 |
2.90 |
d |
0 |
24.171 |
2.60 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Nb 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 |
0.0008 |
0.18 |
0.0013 |
0.20 |
0.0019 |