Silver¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
17 |
30 |
|
11 |
36 |
17 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-25304.723 |
|
2s |
2 |
-3726.880 |
|
2p |
6 |
-3345.415 |
|
3s |
2 |
-683.243 |
|
3p |
6 |
-557.543 |
|
3d |
10 |
-358.497 |
|
4s |
2 |
-94.965 |
|
5s |
1 |
-4.401 |
2.43 |
4p |
6 |
-58.577 |
2.51 |
5p |
0 |
-0.738 |
2.51 |
4d |
10 |
-7.446 |
2.23 |
s |
0 |
22.811 |
2.43 |
d |
0 |
19.766 |
2.23 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Ag 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 |
0.0003 |
0.18 |
0.0025 |
0.20 |
0.0030 |
11 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-25304.723 |
|
2s |
2 |
-3726.880 |
|
2p |
6 |
-3345.415 |
|
3s |
2 |
-683.243 |
|
3p |
6 |
-557.543 |
|
3d |
10 |
-358.497 |
|
4s |
2 |
-94.965 |
|
4p |
6 |
-58.577 |
|
5s |
1 |
-4.401 |
2.45 |
5p |
0 |
-0.738 |
2.45 |
4d |
10 |
-7.446 |
2.45 |
s |
0 |
22.811 |
2.45 |
p |
0 |
26.473 |
2.45 |
d |
0 |
19.766 |
2.45 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Ag 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 |
0.0044 |
0.18 |
0.0026 |
0.20 |
0.0064 |