Silver

Datasets:

name

valence electrons

frozen core electrons

default

17

30

'11'

11

36

17 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-25304.723

2s

2

-3726.880

2p

6

-3345.415

3s

2

-683.243

3p

6

-557.543

3d

10

-358.497

4s

2

-94.965

5s

1

-4.401

2.43

4p

6

-58.577

2.51

5p

0

-0.738

2.51

4d

10

-7.446

2.23

s

0

22.811

2.43

d

0

19.766

2.23

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0003

0.18

0.0025

0.20

0.0030

11 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-25304.723

2s

2

-3726.880

2p

6

-3345.415

3s

2

-683.243

3p

6

-557.543

3d

10

-358.497

4s

2

-94.965

4p

6

-58.577

5s

1

-4.401

2.45

5p

0

-0.738

2.45

4d

10

-7.446

2.45

s

0

22.811

2.45

p

0

26.473

2.45

d

0

19.766

2.45

The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Ag 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/Ag.11.png

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0044

0.18

0.0026

0.20

0.0064