Ge
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
4 |
28 |
4 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
4s |
2 |
-11.726 |
1.90 |
4p |
2 |
-3.896 |
1.90 |
s |
0 |
15.485 |
1.90 |
p |
0 |
23.315 |
1.90 |
d |
0 |
0.000 |
1.90 |
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) |
-4.192 |
-4.154 |
0.039 |
FD(h=0.12,0.12) |
-4.192 |
-4.154 |
0.038 |
LCAO(h=0.12,0.12) |
-4.098 |
-4.057 |
0.041 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.12 |
0.075 |
0.15 |
0.392 |
0.21 |
1.933 |