Li
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
1 |
2 |
1 valence electron
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
2s |
1 |
-2.874 |
2.00 |
2p |
0 |
-1.090 |
2.00 |
s |
0 |
24.337 |
2.00 |
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) |
-1.905 |
-1.917 |
-0.012 |
FD(h=0.12,0.12) |
-1.905 |
-1.917 |
-0.012 |
LCAO(h=0.12,0.12) |
-1.861 |
-1.880 |
-0.018 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.12 |
0.007 |
0.16 |
0.021 |
0.21 |
0.025 |