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 (blue line) and atomization energy (orange 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 (blue line) and atomization energy (orange 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