Rn

PAW-potentials:

name

valence electrons

frozen core electrons

default

8

78

8 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

6s

2

-21.707

2.30

6p

6

-7.726

2.29

s

0

5.505

2.30

p

0

19.485

2.29

d

0

0.000

2.31

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/Rn.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-0.152

-0.151

0.001

FD(h=0.12,0.13)

-0.143

-0.141

0.002

LCAO(h=0.12,0.13)

0.429

0.439

0.010

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.12

0.198

0.13

0.695

0.15

0.499

0.17

0.807

0.21

3.480