He
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
2 |
0 |
2 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-15.764 |
1.50 |
s |
0 |
11.448 |
1.50 |
p |
0 |
0.000 |
1.50 |
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) |
-0.005 |
-0.005 |
0.000 |
FD(h=0.12,0.12) |
-0.005 |
-0.005 |
0.000 |
LCAO(h=0.12,0.12) |
0.153 |
0.154 |
0.001 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.080 |
0.15 |
0.595 |
0.20 |
0.670 |