H

PAW-potentials:

name

valence electrons

frozen core electrons

default

1

0

1 valence electron

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

1s

1

-6.494

0.90

s

0

20.717

0.90

p

0

0.000

0.90

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/H.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-2.141

-2.131

0.010

FD(h=0.11,0.11)

-2.140

-2.130

0.010

LCAO(h=0.11,0.11)

-2.106

-2.096

0.010

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

0.157

0.16

0.445