Tellurium

Datasets:

name valence electrons frozen core electrons
default 6 46
'16' 16 36

6 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -31587.366  
2s 2 -4845.804  
2p 6 -4354.307  
3s 2 -964.383  
3p 6 -803.997  
3d 10 -560.090  
4s 2 -164.215  
4p 6 -114.430  
4d 10 -41.660  
5s 2 -15.089 2.23
5p 4 -5.955 2.26
s 0 12.123 2.23
p 0 21.256 2.26
d 0 0.000 2.34

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0014
0.18 0.0017
0.20 0.0023

16 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -31587.366  
2s 2 -4845.804  
2p 6 -4354.307  
3s 2 -964.383  
3p 6 -803.997  
3d 10 -560.090  
4s 2 -164.215  
4p 6 -114.430  
5s 2 -15.089 2.20
5p 4 -5.955 2.20
4d 10 -41.660 2.20
s 0 12.123 2.20
p 0 21.256 2.20
d 0 -14.449 2.20

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Te 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/Te.16.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0062
0.18 0.0026
0.20 0.0027