Hf
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
12 |
60 |
12 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-66.831 |
2.64 |
6s |
2 |
-5.097 |
2.64 |
5p |
6 |
-35.599 |
2.47 |
6p |
0 |
-1.401 |
2.47 |
5d |
2 |
-2.699 |
2.52 |
d |
0 |
24.513 |
2.52 |
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) |
-7.444 |
-7.329 |
0.115 |
FD(h=0.13,0.13) |
-7.447 |
-7.332 |
0.115 |
LCAO(h=0.13,0.13) |
-7.173 |
-7.062 |
0.111 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
0.011 |
0.16 |
0.833 |
0.22 |
1.550 |