F

PAW-potentials:

name

valence electrons

frozen core electrons

default

7

2

7 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

2s

2

-29.898

1.20

2p

5

-11.110

1.20

s

0

-2.687

1.20

p

0

16.102

1.20

d

0

0.000

1.20

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/F.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-0.810

-0.857

-0.047

FD(h=0.12,0.12)

-0.855

-0.899

-0.043

LCAO(h=0.12,0.12)

-0.606

-0.667

-0.060

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.12

0.674

0.17

0.908

0.25

756.800