Tb
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
19 |
46 |
19 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-47.485 |
2.20 |
6s |
2 |
-3.705 |
2.20 |
5p |
6 |
-24.831 |
2.20 |
6p |
0 |
-1.172 |
2.20 |
5d |
0 |
-1.301 |
2.20 |
4f |
9 |
-3.024 |
2.20 |
d |
0 |
25.911 |
2.20 |
f |
0 |
24.187 |
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) |
-2.302 |
-2.330 |
-0.028 |
FD(h=0.12,0.12) |
-2.344 |
-2.367 |
-0.022 |
LCAO(h=0.12,0.12) |
-0.817 |
-0.890 |
-0.072 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
2.047 |
0.14 |
3.865 |
0.18 |
9.003 |