Se
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
6 |
28 |
6 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
4s |
2 |
-17.277 |
1.60 |
4p |
4 |
-6.512 |
1.90 |
s |
0 |
9.935 |
1.60 |
p |
0 |
20.699 |
1.90 |
d |
0 |
0.000 |
1.60 |
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) |
-2.768 |
-2.835 |
-0.068 |
FD(h=0.13,0.12) |
-2.761 |
-2.830 |
-0.069 |
LCAO(h=0.13,0.12) |
-2.656 |
-2.739 |
-0.083 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
0.474 |
0.16 |
1.490 |
0.21 |
6.782 |