Molybdenum¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
14 |
28 |
|
6 |
36 |
14 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-19807.533 |
|
2s |
2 |
-2798.150 |
|
2p |
6 |
-2502.891 |
|
3s |
2 |
-476.284 |
|
3p |
6 |
-379.273 |
|
3d |
10 |
-220.989 |
|
4s |
2 |
-64.307 |
2.34 |
5s |
1 |
-4.084 |
2.34 |
4p |
6 |
-38.491 |
2.45 |
5p |
0 |
-1.044 |
2.45 |
4d |
5 |
-3.754 |
2.45 |
d |
0 |
23.458 |
2.45 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Mo 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 |
0.0014 |
6 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-19807.532 |
|
2s |
2 |
-2798.150 |
|
2p |
6 |
-2502.891 |
|
3s |
2 |
-476.284 |
|
3p |
6 |
-379.273 |
|
3d |
10 |
-220.989 |
|
4s |
2 |
-64.307 |
|
4p |
6 |
-38.491 |
|
5s |
1 |
-4.084 |
2.80 |
5p |
0 |
-1.044 |
2.80 |
4d |
5 |
-3.754 |
2.50 |
s |
0 |
23.127 |
2.80 |
p |
0 |
26.167 |
2.80 |
d |
0 |
23.458 |
2.50 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Mo 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 |
nan |
0.18 |
nan |
0.20 |
0.0018 |