Ge

PAW-potentials:

name

valence electrons

frozen core electrons

default

4

28

4 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

4s

2

-11.726

1.90

4p

2

-3.896

1.90

s

0

15.485

1.90

p

0

23.315

1.90

d

0

0.000

1.90

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/Ge.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-4.192

-4.154

0.039

FD(h=0.12,0.12)

-4.192

-4.154

0.038

LCAO(h=0.12,0.12)

-4.098

-4.057

0.041

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.12

0.075

0.15

0.392

0.21

1.933