Sn
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
14 |
36 |
14 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-10.538 |
2.27 |
5p |
2 |
-3.696 |
2.40 |
4d |
10 |
-25.845 |
2.24 |
s |
0 |
16.674 |
2.27 |
p |
0 |
23.515 |
2.40 |
d |
0 |
1.367 |
2.24 |
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) |
-3.979 |
-4.011 |
-0.032 |
FD(h=0.12,0.11) |
-3.985 |
-4.015 |
-0.030 |
LCAO(h=0.12,0.11) |
-3.660 |
-3.690 |
-0.030 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.109 |
0.14 |
0.108 |
0.17 |
1.153 |
0.23 |
2.281 |