La
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
11 |
46 |
11 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-38.923 |
2.20 |
6s |
2 |
-3.679 |
2.20 |
5p |
6 |
-22.400 |
2.20 |
6p |
0 |
-1.352 |
2.20 |
5d |
1 |
-3.090 |
2.20 |
4f |
0 |
-4.340 |
2.20 |
d |
0 |
24.122 |
2.20 |
f |
0 |
22.872 |
2.20 |
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) |
-4.752 |
-4.617 |
0.135 |
FD(h=0.13,0.12) |
-4.751 |
-4.617 |
0.134 |
LCAO(h=0.13,0.12) |
-3.840 |
-3.814 |
0.026 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
0.813 |
0.15 |
5.508 |
0.19 |
0.999 |