Tantalum¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
13 |
60 |
|
5 |
68 |
13 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-67183.639 |
|
2s |
2 |
-11549.879 |
|
2p |
6 |
-10143.945 |
|
3s |
2 |
-2646.173 |
|
3p |
6 |
-2226.069 |
|
3d |
10 |
-1729.234 |
|
4s |
2 |
-539.311 |
|
4p |
6 |
-401.038 |
|
4d |
10 |
-222.250 |
|
4f |
14 |
-24.735 |
|
5s |
2 |
-72.790 |
2.58 |
6s |
2 |
-5.429 |
2.58 |
5p |
6 |
-39.427 |
2.55 |
6p |
0 |
-1.396 |
2.55 |
5d |
3 |
-3.603 |
2.47 |
d |
0 |
23.609 |
2.47 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Ta 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 |
0.0012 |
0.20 |
0.0004 |
5 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-67183.640 |
|
2s |
2 |
-11549.879 |
|
2p |
6 |
-10143.945 |
|
3s |
2 |
-2646.173 |
|
3p |
6 |
-2226.069 |
|
3d |
10 |
-1729.234 |
|
4s |
2 |
-539.311 |
|
4p |
6 |
-401.038 |
|
4d |
10 |
-222.250 |
|
4f |
14 |
-24.735 |
|
5s |
2 |
-72.790 |
|
5p |
6 |
-39.427 |
|
6s |
2 |
-5.429 |
2.80 |
6p |
0 |
-1.396 |
2.80 |
5d |
3 |
-3.603 |
2.80 |
s |
0 |
21.783 |
2.80 |
p |
0 |
25.815 |
2.80 |
d |
0 |
23.609 |
2.80 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Ta 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 |
0.0001 |
0.18 |
0.0007 |
0.20 |
0.0008 |