W.6

PAW-potentials:

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]

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 FCC-energy (blue lines) and BCC-FCC energy difference (orange lines) relative to converged numbers (plane-wave calculation at 1200 eV).

../_images/W.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-11.105

-11.597

-0.492

FD(h=0.12,0.11)

-11.106

-11.598

-0.492

LCAO(h=0.12,0.11)

-10.828

-11.316

-0.488

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.12

0.484

0.15

0.190

0.19

1.132

6 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

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 FCC-energy (blue lines) and BCC-FCC energy difference (orange lines) relative to converged numbers (plane-wave calculation at 1200 eV).

../_images/W.6.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-10.798

-11.270

-0.472

FD(h=0.12,0.11)

-10.799

-11.270

-0.472

LCAO(h=0.12,0.11)

-10.463

-10.907

-0.444

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.12

0.063

0.15

0.280

0.19

0.040