Rhenium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
13 |
62 |
13 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-71445.672 |
|
2s |
2 |
-12395.309 |
|
2p |
6 |
-10843.771 |
|
3s |
2 |
-2870.108 |
|
3p |
6 |
-2410.422 |
|
3d |
10 |
-1881.529 |
|
4s |
2 |
-598.729 |
|
4p |
6 |
-447.405 |
|
4d |
10 |
-255.402 |
|
5s |
2 |
-84.973 |
|
4f |
14 |
-42.349 |
|
6s |
2 |
-5.924 |
2.60 |
5p |
6 |
-47.045 |
2.60 |
6p |
0 |
-1.325 |
2.60 |
5d |
5 |
-5.383 |
2.47 |
s |
0 |
21.287 |
2.60 |
d |
0 |
21.828 |
2.47 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Re 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 |
0.0018 |
0.18 |
0.0007 |
0.20 |
0.0026 |