Rh.9
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
15 |
30 |
|
9 |
36 |
15 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
1 |
-4.297 |
2.40 |
4p |
6 |
-50.429 |
2.61 |
5p |
0 |
-0.852 |
2.61 |
4d |
8 |
-5.942 |
2.35 |
s |
0 |
22.915 |
2.40 |
d |
0 |
21.270 |
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) |
-7.308 |
-6.960 |
0.348 |
FD(h=0.11,0.11) |
-7.310 |
-6.960 |
0.350 |
LCAO(h=0.11,0.11) |
-6.973 |
-6.637 |
0.336 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.11 |
0.504 |
0.14 |
0.110 |
0.18 |
0.453 |
9 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
1 |
-4.297 |
2.50 |
5p |
0 |
-0.852 |
2.50 |
4d |
8 |
-5.942 |
2.50 |
s |
0 |
22.915 |
2.50 |
p |
0 |
26.359 |
2.50 |
d |
0 |
21.270 |
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) |
-7.122 |
-6.785 |
0.337 |
FD(h=0.11,0.11) |
-7.121 |
-6.784 |
0.338 |
LCAO(h=0.11,0.11) |
-6.777 |
-6.472 |
0.304 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.11 |
1.901 |
0.14 |
0.680 |
0.18 |
1.065 |