Bismuth¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
15 |
68 |
15 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-90263.632 |
|
2s |
2 |
-16230.779 |
|
2p |
6 |
-13937.032 |
|
3s |
2 |
-3918.850 |
|
3p |
6 |
-3260.075 |
|
3d |
10 |
-2584.014 |
|
4s |
2 |
-899.141 |
|
4p |
6 |
-682.312 |
|
4d |
10 |
-430.212 |
|
5s |
2 |
-157.017 |
|
5p |
6 |
-95.928 |
|
4f |
14 |
-152.692 |
|
6s |
2 |
-14.385 |
2.43 |
6p |
3 |
-4.580 |
2.41 |
5d |
10 |
-27.119 |
2.55 |
s |
0 |
12.827 |
2.43 |
p |
0 |
22.631 |
2.41 |
d |
0 |
0.093 |
2.55 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Bi 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 |
0.0007 |
0.20 |
0.0010 |