Phosphorus¶
Datasets:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
5 |
10 |
5 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
1s |
2 |
-2083.838 |
|
2s |
2 |
-173.973 |
|
2p |
6 |
-124.494 |
|
3s |
2 |
-13.968 |
1.80 |
3p |
3 |
-5.506 |
1.80 |
s |
0 |
13.244 |
1.80 |
p |
0 |
21.705 |
1.80 |
d |
0 |
0.000 |
1.80 |
The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a P 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 |
0.0014 |
0.20 |
0.0004 |