Ne

PAW-potentials:

name

valence electrons

frozen core electrons

default

8

2

8 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

2s

2

-36.402

1.80

2p

6

-13.332

1.80

s

0

-9.191

1.80

p

0

13.879

1.80

d

0

0.000

1.80

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/Ne.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-0.027

-0.027

0.001

FD(h=0.11,0.13)

-0.032

-0.041

-0.009

LCAO(h=0.11,0.13)

0.497

0.499

0.002

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

0.146

0.13

2.426

0.17

0.134

0.22

5.368