Os.8
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
14 |
62 |
|
8 |
68 |
14 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
6s |
2 |
-6.125 |
2.55 |
5p |
6 |
-50.878 |
2.64 |
6p |
0 |
-1.276 |
2.64 |
5d |
6 |
-6.274 |
2.35 |
s |
0 |
21.086 |
2.55 |
d |
0 |
20.938 |
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) |
-11.071 |
-10.290 |
0.781 |
FD(h=0.11,0.11) |
-11.074 |
-10.294 |
0.780 |
LCAO(h=0.11,0.11) |
-10.785 |
-9.995 |
0.790 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.11 |
0.037 |
0.14 |
0.339 |
0.19 |
0.690 |
8 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
6s |
2 |
-6.125 |
2.50 |
6p |
0 |
-1.276 |
2.70 |
5d |
6 |
-6.274 |
2.50 |
s |
0 |
21.086 |
2.50 |
p |
0 |
25.935 |
2.70 |
d |
0 |
20.938 |
2.50 |
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) |
-10.742 |
-9.966 |
0.776 |
FD(h=0.11,0.11) |
-10.744 |
-9.967 |
0.776 |
LCAO(h=0.11,0.11) |
-10.317 |
-9.536 |
0.782 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.11 |
0.301 |
0.14 |
3.968 |
0.19 |
0.412 |