Ga

PAW-potentials:

name

valence electrons

frozen core electrons

default

3

28

3 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

4s

2

-8.945

2.20

4p

1

-2.580

2.20

s

0

18.266

2.20

p

0

24.631

2.20

d

0

0.000

2.20

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/Ga.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-2.917

-2.872

0.045

FD(h=0.12,0.12)

-2.916

-2.871

0.045

LCAO(h=0.12,0.12)

-2.836

-2.802

0.034

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.12

0.039

0.15

0.202

0.20

0.208