As

PAW-potentials:

name

valence electrons

frozen core electrons

default

5

28

5 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

4s

2

-14.487

2.00

4p

3

-5.196

2.00

s

0

12.725

2.00

p

0

22.016

2.00

d

0

0.000

2.00

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/As.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-4.107

-4.230

-0.123

FD(h=0.12,0.12)

-4.106

-4.229

-0.123

LCAO(h=0.12,0.12)

-4.040

-4.164

-0.124

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.12

0.062

0.15

0.334

0.20

0.768