Er
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
22 |
46 |
22 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-51.863 |
2.20 |
6s |
2 |
-3.832 |
2.20 |
5p |
6 |
-26.385 |
2.20 |
6p |
0 |
-1.134 |
2.20 |
5d |
0 |
-0.915 |
2.20 |
4f |
12 |
-3.131 |
2.20 |
d |
0 |
26.296 |
2.20 |
f |
0 |
24.080 |
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) |
-1.706 |
-1.723 |
-0.017 |
FD(h=0.12,0.12) |
-1.757 |
-1.764 |
-0.008 |
LCAO(h=0.12,0.12) |
-0.186 |
-0.235 |
-0.050 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
4.082 |
0.15 |
10.182 |
0.19 |
1.843 |