O

PAW-potentials:

name

valence electrons

frozen core electrons

default

6

2

6 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

2s

2

-23.961

1.30

2p

4

-9.029

1.13

s

0

3.251

1.30

p

0

18.182

1.13

d

0

0.000

1.17

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/O.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-2.477

-2.644

-0.167

FD(h=0.11,0.11)

-2.501

-2.668

-0.166

LCAO(h=0.11,0.11)

-2.206

-2.382

-0.176

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

0.329

0.15

0.190

0.23

21.616