I
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
7 |
46 |
7 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
5s |
2 |
-17.382 |
2.20 |
5p |
5 |
-7.088 |
2.20 |
s |
0 |
9.829 |
2.20 |
p |
0 |
20.123 |
2.20 |
d |
0 |
0.000 |
2.20 |
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) |
-1.007 |
-1.035 |
-0.027 |
FD(h=0.13,0.12) |
-1.007 |
-1.034 |
-0.028 |
LCAO(h=0.13,0.12) |
-0.773 |
-0.800 |
-0.027 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.13 |
0.164 |
0.15 |
0.188 |
0.19 |
1.498 |