Pd.10
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
16 |
30 |
|
10 |
36 |
16 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
0 |
-3.315 |
2.32 |
4p |
6 |
-51.209 |
2.57 |
5p |
0 |
-0.314 |
2.57 |
4d |
10 |
-4.047 |
2.32 |
s |
0 |
23.896 |
2.32 |
d |
0 |
23.165 |
2.32 |
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) |
-3.887 |
-3.846 |
0.041 |
FD(h=0.11,0.11) |
-3.891 |
-3.851 |
0.041 |
LCAO(h=0.11,0.11) |
-3.425 |
-3.387 |
0.038 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.11 |
0.141 |
0.14 |
0.355 |
0.19 |
0.630 |
10 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
0 |
-3.315 |
2.30 |
5p |
0 |
-0.314 |
2.50 |
4d |
10 |
-4.047 |
2.20 |
s |
0 |
23.896 |
2.30 |
p |
0 |
26.897 |
2.50 |
d |
0 |
23.165 |
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) |
-3.669 |
-3.631 |
0.038 |
FD(h=0.11,0.11) |
-3.672 |
-3.634 |
0.038 |
LCAO(h=0.11,0.11) |
-3.363 |
-3.339 |
0.024 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.11 |
5.545 |
0.14 |
2.397 |
0.19 |
6.574 |