Zn
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
12 |
18 |
12 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
4s |
2 |
-5.977 |
2.43 |
4p |
0 |
-1.117 |
2.40 |
3d |
10 |
-10.142 |
2.23 |
s |
0 |
21.234 |
2.43 |
p |
0 |
26.095 |
2.40 |
d |
0 |
17.070 |
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) |
-1.158 |
-1.095 |
0.063 |
FD(h=0.11,0.11) |
-1.161 |
-1.097 |
0.064 |
LCAO(h=0.11,0.11) |
-0.918 |
-0.854 |
0.064 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.11 |
0.348 |
0.14 |
0.364 |
0.19 |
1.010 |