Bismuth

Datasets:

name valence electrons frozen core electrons
default 15 68

15 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -90263.632  
2s 2 -16230.779  
2p 6 -13937.032  
3s 2 -3918.850  
3p 6 -3260.075  
3d 10 -2584.014  
4s 2 -899.141  
4p 6 -682.312  
4d 10 -430.212  
5s 2 -157.017  
5p 6 -95.928  
4f 14 -152.692  
6s 2 -14.385 2.43
6p 3 -4.580 2.41
5d 10 -27.119 2.55
s 0 12.827 2.43
p 0 22.631 2.41
d 0 0.093 2.55

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0001
0.18 0.0007
0.20 0.0010