Sb

PAW-potentials:

name

valence electrons

frozen core electrons

default

15

36

15 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

5s

2

-12.815

2.18

5p

3

-4.830

2.33

4d

10

-33.514

2.26

s

0

14.396

2.18

p

0

22.381

2.33

d

0

-6.303

2.26

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/Sb.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-4.077

-4.176

-0.099

FD(h=0.12,0.11)

-4.081

-4.179

-0.098

LCAO(h=0.12,0.11)

-3.691

-3.791

-0.101

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.12

0.058

0.14

0.084

0.17

0.637

0.23

1.538