Bi
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
15 |
68 |
15 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
6s |
2 |
-14.385 |
2.43 |
6p |
3 |
-4.580 |
2.41 |
5d |
10 |
-27.119 |
2.55 |
s |
0 |
12.827 |
2.43 |
p |
0 |
22.631 |
2.41 |
d |
0 |
0.093 |
2.55 |
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) |
-4.487 |
-4.509 |
-0.023 |
FD(h=0.12,0.12) |
-4.489 |
-4.511 |
-0.022 |
LCAO(h=0.12,0.12) |
-3.551 |
-3.573 |
-0.022 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.057 |
0.15 |
0.223 |
0.18 |
0.783 |