S
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
6 |
10 |
6 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
3s |
2 |
-17.254 |
1.84 |
3p |
4 |
-7.008 |
1.85 |
s |
0 |
9.957 |
1.84 |
p |
0 |
20.203 |
1.85 |
d |
0 |
0.000 |
1.70 |
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) |
-2.833 |
-2.995 |
-0.162 |
FD(h=0.12,0.11) |
-2.826 |
-2.989 |
-0.163 |
LCAO(h=0.12,0.11) |
-2.708 |
-2.878 |
-0.171 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.163 |
0.14 |
0.440 |
0.19 |
0.861 |