N
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
5 |
2 |
5 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
2s |
2 |
-18.583 |
1.14 |
2p |
3 |
-7.089 |
1.00 |
s |
0 |
8.629 |
1.14 |
p |
0 |
20.123 |
1.00 |
d |
0 |
0.000 |
1.09 |
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) |
-3.880 |
-4.095 |
-0.216 |
FD(h=0.11,0.11) |
-3.884 |
-4.103 |
-0.218 |
LCAO(h=0.11,0.11) |
-3.769 |
-3.993 |
-0.224 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.11 |
0.504 |
0.15 |
0.336 |
0.23 |
41.071 |