Au
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
11 |
68 |
11 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
6s |
1 |
-5.728 |
2.50 |
6p |
0 |
-0.775 |
2.50 |
5d |
10 |
-6.891 |
2.50 |
s |
0 |
21.484 |
2.50 |
p |
0 |
26.436 |
2.50 |
d |
0 |
20.321 |
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) |
-3.183 |
-3.161 |
0.022 |
FD(h=0.12,0.12) |
-3.188 |
-3.172 |
0.016 |
LCAO(h=0.12,0.12) |
-2.818 |
-2.809 |
0.009 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.360 |
0.15 |
2.191 |
0.20 |
4.481 |