V.5

PAW-potentials:

name

valence electrons

frozen core electrons

default

13

10

'5'

5

18

13 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

3s

2

-70.222

2.37

4s

2

-4.702

2.37

3p

6

-44.043

2.42

4p

0

-1.444

2.42

3d

3

-5.164

2.21

d

0

22.047

2.21

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/V.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-8.280

-8.510

-0.230

FD(h=0.11,0.13)

-8.282

-8.514

-0.233

LCAO(h=0.11,0.13)

-7.999

-8.232

-0.233

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

0.173

0.14

0.049

0.18

0.833

5 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

4s

2

-4.702

2.50

4p

0

-1.444

2.40

3d

3

-5.164

2.00

s

0

22.510

2.50

p

0

25.767

2.40

d

0

22.047

2.00

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/V.5.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-8.092

-8.321

-0.229

FD(h=0.11,0.13)

-8.098

-8.332

-0.234

LCAO(h=0.11,0.13)

-7.736

-8.018

-0.282

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

1.708

0.14

0.174

0.18

1.295