Arsenic

Datasets:

name valence electrons frozen core electrons
default 5 28

5 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -11712.097  
2s 2 -1486.111  
2p 6 -1303.716  
3s 2 -190.212  
3p 6 -133.690  
3d 10 -40.647  
4s 2 -14.486 2.00
4p 3 -5.196 2.00
s 0 12.725 2.00
p 0 22.016 2.00
d 0 0.000 2.00

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0005
0.18 0.0013
0.20 0.0005