I

PAW-potentials:

name

valence electrons

frozen core electrons

default

7

46

7 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

5s

2

-17.382

2.20

5p

5

-7.088

2.20

s

0

9.829

2.20

p

0

20.123

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/I.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-1.007

-1.035

-0.027

FD(h=0.13,0.12)

-1.007

-1.034

-0.028

LCAO(h=0.13,0.12)

-0.773

-0.800

-0.027

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.13

0.164

0.15

0.188

0.19

1.498