As
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
5 |
28 |
5 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
4s |
2 |
-14.487 |
2.00 |
4p |
3 |
-5.196 |
2.00 |
s |
0 |
12.725 |
2.00 |
p |
0 |
22.016 |
2.00 |
d |
0 |
0.000 |
2.00 |
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) |
-4.107 |
-4.230 |
-0.123 |
FD(h=0.12,0.12) |
-4.106 |
-4.229 |
-0.123 |
LCAO(h=0.12,0.12) |
-4.040 |
-4.164 |
-0.124 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.12 |
0.062 |
0.15 |
0.334 |
0.20 |
0.768 |