Tantalum

Datasets:

name

valence electrons

frozen core electrons

default

13

60

'5'

5

68

13 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-67183.639

2s

2

-11549.879

2p

6

-10143.945

3s

2

-2646.173

3p

6

-2226.069

3d

10

-1729.234

4s

2

-539.311

4p

6

-401.038

4d

10

-222.250

4f

14

-24.735

5s

2

-72.790

2.58

6s

2

-5.429

2.58

5p

6

-39.427

2.55

6p

0

-1.396

2.55

5d

3

-3.603

2.47

d

0

23.609

2.47

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

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0004

0.18

0.0012

0.20

0.0004

5 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

2

-67183.640

2s

2

-11549.879

2p

6

-10143.945

3s

2

-2646.173

3p

6

-2226.069

3d

10

-1729.234

4s

2

-539.311

4p

6

-401.038

4d

10

-222.250

4f

14

-24.735

5s

2

-72.790

5p

6

-39.427

6s

2

-5.429

2.80

6p

0

-1.396

2.80

5d

3

-3.603

2.80

s

0

21.783

2.80

p

0

25.815

2.80

d

0

23.609

2.80

The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Ta 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/Ta.5.png

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy error [eV]

0.16

0.0001

0.18

0.0007

0.20

0.0008