Sulfur

Datasets:

name

valence electrons

frozen core electrons

default

6

10

6 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-2405.487

2s

2

-211.683

2p

6

-156.507

3s

2

-17.254

1.84

3p

4

-7.008

1.85

s

0

9.957

1.84

p

0

20.203

1.85

d

0

0.000

1.70

The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a S 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/S.default.png

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0002

0.18

0.0015

0.20

0.0014