Br
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
7 |
28 |
7 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
4s |
2 |
-20.121 |
2.10 |
4p |
5 |
-7.861 |
2.10 |
s |
0 |
7.091 |
2.10 |
p |
0 |
19.351 |
2.10 |
d |
0 |
0.000 |
2.10 |
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) |
-0.950 |
-0.998 |
-0.048 |
FD(h=0.11,0.11) |
-0.950 |
-0.998 |
-0.048 |
LCAO(h=0.11,0.11) |
-0.800 |
-0.850 |
-0.051 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.11 |
0.100 |
0.14 |
0.203 |
0.17 |
0.242 |
0.23 |
0.331 |