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).

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 |