Cd

PAW-potentials:

name

valence electrons

frozen core electrons

default

12

36

12 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

5s

2

-5.655

2.25

5p

0

-1.186

2.32

4d

10

-11.739

2.20

s

0

21.556

2.25

p

0

26.026

2.32

d

0

15.473

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/Cd.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-0.925

-0.883

0.042

FD(h=0.13,0.13)

-0.939

-0.895

0.044

LCAO(h=0.13,0.13)

-0.579

-0.506

0.073

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.13

0.393

0.16

0.753

0.22

0.514