Tungsten¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
14 |
60 |
|
6 |
68 |
14 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-69293.739 |
|
2s |
2 |
-11967.449 |
|
2p |
6 |
-10490.452 |
|
3s |
2 |
-2756.508 |
|
3p |
6 |
-2317.056 |
|
3d |
10 |
-1804.411 |
|
4s |
2 |
-568.450 |
|
4p |
6 |
-423.799 |
|
4d |
10 |
-238.493 |
|
4f |
14 |
-33.242 |
|
5s |
2 |
-78.830 |
2.54 |
6s |
2 |
-5.697 |
2.54 |
5p |
6 |
-43.233 |
2.56 |
6p |
0 |
-1.367 |
2.56 |
5d |
4 |
-4.494 |
2.32 |
d |
0 |
22.717 |
2.32 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a W 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 |
0.0001 |
0.18 |
0.0012 |
0.20 |
0.0003 |
6 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-69293.740 |
|
2s |
2 |
-11967.449 |
|
2p |
6 |
-10490.452 |
|
3s |
2 |
-2756.508 |
|
3p |
6 |
-2317.056 |
|
3d |
10 |
-1804.411 |
|
4s |
2 |
-568.450 |
|
4p |
6 |
-423.799 |
|
4d |
10 |
-238.493 |
|
4f |
14 |
-33.242 |
|
5s |
2 |
-78.830 |
|
5p |
6 |
-43.233 |
|
6s |
2 |
-5.697 |
2.80 |
6p |
0 |
-1.367 |
2.80 |
5d |
4 |
-4.494 |
2.80 |
s |
0 |
21.515 |
2.80 |
p |
0 |
25.844 |
2.80 |
d |
0 |
22.717 |
2.80 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a W 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 |
0.0002 |
0.18 |
0.0006 |
0.20 |
0.0017 |