Rn
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
8 |
78 |
8 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
6s |
2 |
-21.707 |
2.30 |
6p |
6 |
-7.726 |
2.29 |
s |
0 |
5.505 |
2.30 |
p |
0 |
19.485 |
2.29 |
d |
0 |
0.000 |
2.31 |
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) |
-0.152 |
-0.151 |
0.001 |
FD(h=0.12,0.13) |
-0.143 |
-0.141 |
0.002 |
LCAO(h=0.12,0.13) |
0.429 |
0.439 |
0.010 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.12 |
0.198 |
0.13 |
0.695 |
0.15 |
0.499 |
0.17 |
0.807 |
0.21 |
3.480 |