Pb
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
14 |
68 |
14 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
6s |
2 |
-11.969 |
2.38 |
6p |
2 |
-3.506 |
2.41 |
5d |
10 |
-21.211 |
2.30 |
s |
0 |
15.243 |
2.38 |
p |
0 |
23.705 |
2.41 |
d |
0 |
6.001 |
2.30 |
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) |
-3.830 |
-3.798 |
0.032 |
FD(h=0.12,0.12) |
-3.837 |
-3.803 |
0.034 |
LCAO(h=0.12,0.12) |
-3.428 |
-3.395 |
0.033 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.369 |
0.15 |
0.398 |
0.18 |
1.187 |