Fe
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
8 |
18 |
8 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
4s |
2 |
-5.291 |
2.20 |
4p |
0 |
-1.326 |
2.00 |
3d |
6 |
-7.505 |
2.00 |
s |
0 |
21.920 |
2.20 |
p |
0 |
25.885 |
2.00 |
d |
0 |
19.706 |
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) |
-8.882 |
-8.997 |
-0.115 |
FD(h=0.12,0.12) |
-8.895 |
-9.009 |
-0.114 |
LCAO(h=0.12,0.12) |
-8.411 |
-8.502 |
-0.092 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.12 |
0.782 |
0.17 |
2.099 |
0.25 |
16.695 |