Indium

Datasets:

name valence electrons frozen core electrons
default 13 36

13 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -27722.980  
2s 2 -4152.339  
2p 6 -3730.072  
3s 2 -787.966  
3p 6 -649.199  
3d 10 -432.739  
4s 2 -119.547  
4p 6 -78.146  
5s 2 -8.203 2.24
5p 1 -2.521 2.35
4d 10 -18.629 2.17
s 0 19.008 2.24
p 0 24.691 2.35
d 0 8.583 2.17

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0003
0.18 0.0026
0.20 0.0038