Be

PAW-potentials:

name

valence electrons

frozen core electrons

default

2

2

2 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

2s

2

-5.610

1.50

2p

0

-2.018

1.50

s

0

21.602

1.50

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/Be.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-3.619

-3.594

0.025

FD(h=0.11,0.11)

-3.619

-3.594

0.025

LCAO(h=0.11,0.11)

-3.109

-3.040

0.069

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

0.024

0.15

0.034

0.23

0.207