C

PAW-potentials:

name

valence electrons

frozen core electrons

default

4

2

4 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

2s

2

-13.751

1.20

2p

2

-5.284

1.20

s

0

13.461

1.20

p

0

21.927

1.20

d

0

0.000

1.20

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/C.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-4.685

-4.881

-0.196

FD(h=0.11,0.14)

-4.682

-4.870

-0.189

LCAO(h=0.11,0.14)

-4.610

-4.776

-0.166

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

0.110

0.15

0.258

0.22

13.120