Ce
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
12 |
46 |
12 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-40.589 |
2.20 |
6s |
2 |
-3.745 |
2.20 |
5p |
6 |
-23.225 |
2.20 |
6p |
0 |
-1.348 |
2.20 |
5d |
1 |
-3.058 |
2.20 |
4f |
1 |
-5.376 |
2.20 |
d |
0 |
24.153 |
2.20 |
f |
0 |
21.835 |
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) |
-5.716 |
-5.480 |
0.237 |
FD(h=0.11,0.11) |
-5.721 |
-5.485 |
0.236 |
LCAO(h=0.11,0.11) |
-4.544 |
-4.457 |
0.087 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.11 |
4.318 |
0.14 |
1.958 |
0.17 |
10.744 |
0.23 |
4.589 |