Tungsten

Datasets:

name

valence electrons

frozen core electrons

default

14

60

'6'

6

68

14 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-69293.739

2s

2

-11967.449

2p

6

-10490.452

3s

2

-2756.508

3p

6

-2317.056

3d

10

-1804.411

4s

2

-568.450

4p

6

-423.799

4d

10

-238.493

4f

14

-33.242

5s

2

-78.830

2.54

6s

2

-5.697

2.54

5p

6

-43.233

2.56

6p

0

-1.367

2.56

5d

4

-4.494

2.32

d

0

22.717

2.32

The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a W 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/W.default.png

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0001

0.18

0.0012

0.20

0.0003

6 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-69293.740

2s

2

-11967.449

2p

6

-10490.452

3s

2

-2756.508

3p

6

-2317.056

3d

10

-1804.411

4s

2

-568.450

4p

6

-423.799

4d

10

-238.493

4f

14

-33.242

5s

2

-78.830

5p

6

-43.233

6s

2

-5.697

2.80

6p

0

-1.367

2.80

5d

4

-4.494

2.80

s

0

21.515

2.80

p

0

25.844

2.80

d

0

22.717

2.80

The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a W 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/W.6.png

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0002

0.18

0.0006

0.20

0.0017