Xe
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
8 |
46 |
8 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
5s |
2 |
-19.711 |
2.27 |
5p |
6 |
-8.237 |
2.40 |
s |
0 |
7.500 |
2.27 |
p |
0 |
18.975 |
2.40 |
d |
0 |
0.000 |
2.24 |
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) |
-0.113 |
-0.112 |
0.001 |
FD(h=0.13,0.12) |
-0.103 |
-0.103 |
-0.000 |
LCAO(h=0.13,0.12) |
0.457 |
0.461 |
0.003 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.13 |
0.420 |
0.15 |
1.635 |
0.17 |
1.559 |
0.20 |
0.289 |