Ba

PAW-potentials:

name

valence electrons

frozen core electrons

default

10

46

10 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

5s

2

-33.644

2.20

6s

2

-3.229

2.20

5p

6

-18.744

2.20

p

0

0.000

2.20

d

0

0.000

2.20

d

0

27.211

2.20

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/Ba.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-1.846

-1.715

0.131

LCAO(h=0.11,0.13)

-1.785

-1.773

0.012

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]