Ag.11
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
17 |
30 |
|
11 |
36 |
17 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
1 |
-4.401 |
2.43 |
4p |
6 |
-58.577 |
2.51 |
5p |
0 |
-0.738 |
2.51 |
4d |
10 |
-7.446 |
2.23 |
s |
0 |
22.811 |
2.43 |
d |
0 |
19.766 |
2.23 |
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) |
-2.867 |
-2.848 |
0.019 |
FD(h=0.12,0.12) |
-2.875 |
-2.854 |
0.021 |
LCAO(h=0.12,0.12) |
-2.561 |
-2.543 |
0.019 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
1.305 |
0.15 |
0.254 |
0.20 |
1.677 |
11 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
1 |
-4.401 |
2.45 |
5p |
0 |
-0.738 |
2.45 |
4d |
10 |
-7.446 |
2.45 |
s |
0 |
22.811 |
2.45 |
p |
0 |
26.473 |
2.45 |
d |
0 |
19.766 |
2.45 |
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) |
-2.686 |
-2.666 |
0.020 |
FD(h=0.12,0.12) |
-2.690 |
-2.673 |
0.016 |
LCAO(h=0.12,0.12) |
-2.366 |
-2.361 |
0.005 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.311 |
0.15 |
1.613 |
0.20 |
3.668 |