Zn

PAW-potentials:

name

valence electrons

frozen core electrons

default

12

18

12 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

4s

2

-5.977

2.43

4p

0

-1.117

2.40

3d

10

-10.142

2.23

s

0

21.234

2.43

p

0

26.095

2.40

d

0

17.070

2.23

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/Zn.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-1.158

-1.095

0.063

FD(h=0.11,0.11)

-1.161

-1.097

0.064

LCAO(h=0.11,0.11)

-0.918

-0.854

0.064

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

0.348

0.14

0.364

0.19

1.010