Zr
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
12 |
28 |
12 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
4s |
2 |
-54.478 |
2.50 |
5s |
2 |
-4.438 |
2.50 |
4p |
6 |
-32.467 |
2.52 |
5p |
0 |
-1.470 |
2.52 |
4d |
2 |
-3.600 |
2.35 |
d |
0 |
23.611 |
2.35 |
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) |
-7.371 |
-7.336 |
0.035 |
FD(h=0.13,0.13) |
-7.371 |
-7.338 |
0.034 |
LCAO(h=0.13,0.13) |
-7.164 |
-7.140 |
0.025 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
1.033 |
0.16 |
0.648 |
0.22 |
3.346 |