Cd
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
12 |
36 |
12 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
5s |
2 |
-5.655 |
2.25 |
5p |
0 |
-1.186 |
2.32 |
4d |
10 |
-11.739 |
2.20 |
s |
0 |
21.556 |
2.25 |
p |
0 |
26.026 |
2.32 |
d |
0 |
15.473 |
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) |
-0.925 |
-0.883 |
0.042 |
FD(h=0.13,0.13) |
-0.939 |
-0.895 |
0.044 |
LCAO(h=0.13,0.13) |
-0.579 |
-0.506 |
0.073 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.13 |
0.393 |
0.16 |
0.753 |
0.22 |
0.514 |