Hafnium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
12 |
60 |
12 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-65114.796 |
|
2s |
2 |
-11142.444 |
|
2p |
6 |
-9804.246 |
|
3s |
2 |
-2539.100 |
|
3p |
6 |
-2137.498 |
|
3d |
10 |
-1656.047 |
|
4s |
2 |
-511.353 |
|
4p |
6 |
-379.173 |
|
4d |
10 |
-206.720 |
|
4f |
14 |
-16.861 |
|
5s |
2 |
-66.831 |
2.64 |
6s |
2 |
-5.097 |
2.64 |
5p |
6 |
-35.599 |
2.47 |
6p |
0 |
-1.401 |
2.47 |
5d |
2 |
-2.699 |
2.52 |
d |
0 |
24.513 |
2.52 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Hf 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 |
0.0005 |
0.18 |
0.0008 |
0.20 |
0.0008 |