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 (red line) and atomization energy (green 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 (red line) and atomization energy (green 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