Gd
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
18 |
46 |
18 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-49.740 |
2.20 |
6s |
2 |
-4.126 |
2.20 |
5p |
6 |
-27.264 |
2.20 |
6p |
0 |
-1.333 |
2.20 |
5d |
1 |
-2.532 |
2.20 |
4f |
7 |
-8.689 |
2.20 |
d |
0 |
24.679 |
2.20 |
f |
0 |
18.522 |
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) |
-6.359 |
-6.364 |
-0.005 |
FD(h=0.12,0.11) |
-6.382 |
-6.392 |
-0.010 |
LCAO(h=0.12,0.11) |
-3.513 |
-3.570 |
-0.057 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
12.732 |
0.14 |
2.960 |
0.17 |
5.676 |
0.23 |
3.622 |