Arsenic¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
5 |
28 |
5 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-11712.097 |
|
2s |
2 |
-1486.111 |
|
2p |
6 |
-1303.716 |
|
3s |
2 |
-190.212 |
|
3p |
6 |
-133.690 |
|
3d |
10 |
-40.647 |
|
4s |
2 |
-14.486 |
2.00 |
4p |
3 |
-5.196 |
2.00 |
s |
0 |
12.725 |
2.00 |
p |
0 |
22.016 |
2.00 |
d |
0 |
0.000 |
2.00 |
The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a As 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 |
0.0013 |
0.20 |
0.0005 |