Cu
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
11 |
18 |
11 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
4s |
1 |
-4.609 |
2.20 |
4p |
0 |
-0.698 |
2.20 |
3d |
10 |
-5.039 |
2.00 |
s |
0 |
22.603 |
2.20 |
p |
0 |
26.513 |
2.20 |
d |
0 |
22.172 |
2.00 |
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) |
-3.729 |
-3.697 |
0.032 |
FD(h=0.13,0.13) |
-3.752 |
-3.714 |
0.038 |
LCAO(h=0.13,0.13) |
-3.498 |
-3.475 |
0.023 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
0.652 |
0.17 |
3.504 |
0.26 |
10.262 |