Iridium

Datasets:

name valence electrons frozen core electrons
default 15 62
'9' 9 68

15 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -75877.464  
2s 2 -13282.588  
2p 6 -11570.888  
3s 2 -3107.161  
3p 6 -2604.185  
3d 10 -2041.440  
4s 2 -662.603  
4p 6 -497.006  
4d 10 -291.073  
5s 2 -97.625  
4f 14 -62.244  
6s 2 -6.307 2.45
5p 6 -54.741 2.51
6p 0 -1.224 2.51
5d 7 -7.169 2.43
s 0 20.905 2.45
d 0 20.043 2.43

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Ir 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/Ir.default.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0015
0.18 0.0009
0.20 0.0008

9 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -75877.464  
2s 2 -13282.588  
2p 6 -11570.888  
3s 2 -3107.161  
3p 6 -2604.185  
3d 10 -2041.440  
4s 2 -662.603  
4p 6 -497.006  
4d 10 -291.073  
5s 2 -97.625  
4f 14 -62.244  
5p 6 -54.741  
6s 2 -6.307 2.30
6p 0 -1.224 2.60
5d 7 -7.169 2.00
s 0 20.905 2.30
p 0 25.988 2.60
d 0 20.043 2.00

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Ir 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/Ir.9.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0114
0.18 0.0057
0.20 0.0155