Sb
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
15 |
36 |
15 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
5s |
2 |
-12.815 |
2.18 |
5p |
3 |
-4.830 |
2.33 |
4d |
10 |
-33.514 |
2.26 |
s |
0 |
14.396 |
2.18 |
p |
0 |
22.381 |
2.33 |
d |
0 |
-6.303 |
2.26 |
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) |
-4.077 |
-4.176 |
-0.099 |
FD(h=0.12,0.11) |
-4.081 |
-4.179 |
-0.098 |
LCAO(h=0.12,0.11) |
-3.691 |
-3.791 |
-0.101 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.12 |
0.058 |
0.14 |
0.084 |
0.17 |
0.637 |
0.23 |
1.538 |