Strontium

Datasets:

name

valence electrons

frozen core electrons

default

10

28

10 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-15927.863

2s

2

-2157.136

2p

6

-1917.572

3s

2

-333.640

3p

6

-256.172

3d

10

-128.021

4s

2

-40.883

2.44

5s

2

-3.525

2.44

4p

6

-22.826

2.44

p

0

4.386

2.44

d

0

0.000

2.37

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0001

0.18

0.0006

0.20

0.0007