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 (blue line) and atomization energy (orange 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.

../_images/P.default.png

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