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