In
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
13 |
36 |
13 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
5s |
2 |
-8.203 |
2.24 |
5p |
1 |
-2.521 |
2.35 |
4d |
10 |
-18.629 |
2.17 |
s |
0 |
19.008 |
2.24 |
p |
0 |
24.691 |
2.35 |
d |
0 |
8.583 |
2.17 |
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) |
-2.766 |
-2.749 |
0.017 |
FD(h=0.12,0.11) |
-2.774 |
-2.756 |
0.018 |
LCAO(h=0.12,0.11) |
-2.457 |
-2.442 |
0.015 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.12 |
0.137 |
0.14 |
0.666 |
0.17 |
2.518 |
0.23 |
3.477 |