Fe

PAW-potentials:

name

valence electrons

frozen core electrons

default

8

18

8 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

4s

2

-5.291

2.20

4p

0

-1.326

2.00

3d

6

-7.505

2.00

s

0

21.920

2.20

p

0

25.885

2.00

d

0

19.706

2.00

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/Fe.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-8.882

-8.997

-0.115

FD(h=0.12,0.12)

-8.895

-9.009

-0.114

LCAO(h=0.12,0.12)

-8.411

-8.502

-0.092

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.12

0.782

0.17

2.099

0.25

16.695