Lu
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
25 |
46 |
25 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-61.058 |
2.20 |
6s |
2 |
-4.659 |
2.20 |
5p |
6 |
-31.661 |
2.20 |
6p |
0 |
-1.345 |
2.20 |
5d |
1 |
-1.749 |
2.20 |
4f |
14 |
-9.614 |
2.20 |
d |
0 |
25.463 |
2.20 |
f |
0 |
17.597 |
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) |
-4.025 |
-3.924 |
0.100 |
FD(h=0.12,0.11) |
-4.050 |
-3.954 |
0.096 |
LCAO(h=0.12,0.11) |
-1.856 |
-1.751 |
0.105 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
13.335 |
0.14 |
2.890 |
0.18 |
5.248 |