Hg
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
18 |
62 |
18 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
6s |
2 |
-6.783 |
2.47 |
5p |
6 |
-66.572 |
2.44 |
6p |
0 |
-1.056 |
2.44 |
5d |
10 |
-9.891 |
2.46 |
s |
0 |
20.429 |
2.47 |
d |
0 |
17.320 |
2.46 |
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) |
-0.900 |
-0.913 |
-0.013 |
FD(h=0.12,0.11) |
-0.906 |
-0.917 |
-0.011 |
LCAO(h=0.12,0.11) |
-0.018 |
-0.031 |
-0.013 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.022 |
0.15 |
0.655 |
0.18 |
1.391 |