Eu
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
17 |
46 |
17 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-44.666 |
2.20 |
6s |
2 |
-3.623 |
2.20 |
5p |
6 |
-23.775 |
2.20 |
6p |
0 |
-1.197 |
2.20 |
5d |
0 |
-1.557 |
2.20 |
4f |
7 |
-2.712 |
2.20 |
d |
0 |
25.654 |
2.20 |
f |
0 |
24.500 |
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) |
-2.859 |
-2.861 |
-0.001 |
FD(h=0.11,0.11) |
-2.889 |
-2.888 |
0.001 |
LCAO(h=0.11,0.11) |
-1.448 |
-1.466 |
-0.018 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.11 |
2.259 |
0.13 |
1.244 |
0.17 |
4.075 |
0.22 |
8.202 |