Al
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
3 |
10 |
3 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
3s |
2 |
-7.753 |
2.05 |
3p |
1 |
-2.712 |
2.05 |
s |
0 |
19.459 |
2.05 |
p |
0 |
24.499 |
2.05 |
d |
0 |
0.000 |
2.05 |
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) |
-3.708 |
-3.636 |
0.072 |
FD(h=0.12,0.11) |
-3.709 |
-3.636 |
0.072 |
LCAO(h=0.12,0.11) |
-3.621 |
-3.555 |
0.066 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.007 |
0.15 |
0.300 |
0.19 |
0.142 |