Tellurium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
6 |
46 |
|
16 |
36 |
6 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-31587.366 |
|
2s |
2 |
-4845.804 |
|
2p |
6 |
-4354.307 |
|
3s |
2 |
-964.383 |
|
3p |
6 |
-803.997 |
|
3d |
10 |
-560.090 |
|
4s |
2 |
-164.215 |
|
4p |
6 |
-114.430 |
|
4d |
10 |
-41.660 |
|
5s |
2 |
-15.089 |
2.23 |
5p |
4 |
-5.955 |
2.26 |
s |
0 |
12.123 |
2.23 |
p |
0 |
21.256 |
2.26 |
d |
0 |
0.000 |
2.34 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Te 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 |
0.0014 |
0.18 |
0.0017 |
0.20 |
0.0023 |
16 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-31587.366 |
|
2s |
2 |
-4845.804 |
|
2p |
6 |
-4354.307 |
|
3s |
2 |
-964.383 |
|
3p |
6 |
-803.997 |
|
3d |
10 |
-560.090 |
|
4s |
2 |
-164.215 |
|
4p |
6 |
-114.430 |
|
5s |
2 |
-15.089 |
2.20 |
5p |
4 |
-5.955 |
2.20 |
4d |
10 |
-41.660 |
2.20 |
s |
0 |
12.123 |
2.20 |
p |
0 |
21.256 |
2.20 |
d |
0 |
-14.449 |
2.20 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Te 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 |
0.0062 |
0.18 |
0.0026 |
0.20 |
0.0027 |