Li

PAW-potentials:

name

valence electrons

frozen core electrons

default

1

2

1 valence electron

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

2s

1

-2.874

2.00

2p

0

-1.090

2.00

s

0

24.337

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/Li.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-1.905

-1.917

-0.012

FD(h=0.12,0.12)

-1.905

-1.917

-0.012

LCAO(h=0.12,0.12)

-1.861

-1.880

-0.018

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.12

0.007

0.16

0.021

0.21

0.025