Si

PAW-potentials:

name

valence electrons

frozen core electrons

default

4

10

4 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

3s

2

-10.812

2.00

3p

2

-4.081

2.00

s

0

16.399

2.00

p

0

23.130

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/Si.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

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

PW(ecut=1200)

-4.883

-4.906

-0.023

FD(h=0.11,0.11)

-4.883

-4.907

-0.023

LCAO(h=0.11,0.11)

-4.762

-4.793

-0.031

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.11

0.031

0.14

0.242

0.19

0.045