Ru.8

PAW-potentials:

name

valence electrons

frozen core electrons

default

16

28

'8'

8

36

16 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

4s

2

-76.316

2.42

5s

1

-4.236

2.42

4p

6

-46.423

2.43

5p

0

-0.913

2.43

4d

7

-5.203

2.37

d

0

22.008

2.37

The figure shows convergence of the absolute FCC-energy (blue lines) and BCC-FCC energy difference (orange lines) relative to converged numbers (plane-wave calculation at 1200 eV).

../_images/Ru.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

E(BCC)-E(FCC) [eV/atom]

PW(ecut=1200)

-9.369

-8.835

0.534

FD(h=0.11,0.13)

-9.372

-8.842

0.530

LCAO(h=0.11,0.13)

-8.924

-8.394

0.530

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

0.443

0.14

0.298

0.18

1.112

8 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

5s

1

-4.237

2.60

5p

0

-0.913

2.60

4d

7

-5.203

2.60

s

0

22.975

2.60

p

0

26.298

2.60

d

0

22.008

2.60

The figure shows convergence of the absolute FCC-energy (blue lines) and BCC-FCC energy difference (orange lines) relative to converged numbers (plane-wave calculation at 1200 eV).

../_images/Ru.8.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

E(BCC)-E(FCC) [eV/atom]

PW(ecut=1200)

-8.915

-8.385

0.530

FD(h=0.11,0.13)

-8.916

-8.390

0.527

LCAO(h=0.11,0.13)

-8.539

-8.027

0.512

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

0.180

0.14

2.613

0.18

1.667