Vanadium¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
13 |
10 |
|
5 |
18 |
13 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-5363.208 |
|
2s |
2 |
-602.533 |
|
2p |
6 |
-503.170 |
|
3s |
2 |
-70.222 |
2.37 |
4s |
2 |
-4.702 |
2.37 |
3p |
6 |
-44.043 |
2.42 |
4p |
0 |
-1.444 |
2.42 |
3d |
3 |
-5.164 |
2.21 |
d |
0 |
22.047 |
2.21 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a V 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 |
0.0005 |
0.20 |
0.0006 |
5 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-5363.208 |
|
2s |
2 |
-602.533 |
|
2p |
6 |
-503.170 |
|
3s |
2 |
-70.223 |
|
3p |
6 |
-44.043 |
|
4s |
2 |
-4.702 |
2.50 |
4p |
0 |
-1.444 |
2.40 |
3d |
3 |
-5.164 |
2.00 |
s |
0 |
22.510 |
2.50 |
p |
0 |
25.767 |
2.40 |
d |
0 |
22.047 |
2.00 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a V 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 |
0.0013 |
0.18 |
0.0019 |
0.20 |
0.0045 |