Xe

PAW-potentials:

name

valence electrons

frozen core electrons

default

8

46

8 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

5s

2

-19.711

2.27

5p

6

-8.237

2.40

s

0

7.500

2.27

p

0

18.975

2.40

d

0

0.000

2.24

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/Xe.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-0.113

-0.112

0.001

FD(h=0.13,0.12)

-0.103

-0.103

-0.000

LCAO(h=0.13,0.12)

0.457

0.461

0.003

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.13

0.420

0.15

1.635

0.17

1.559

0.20

0.289