Sm
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
16 |
46 |
16 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-43.270 |
2.20 |
6s |
2 |
-3.583 |
2.20 |
5p |
6 |
-23.232 |
2.20 |
6p |
0 |
-1.208 |
2.20 |
5d |
0 |
-1.682 |
2.20 |
4f |
6 |
-2.465 |
2.20 |
d |
0 |
25.529 |
2.20 |
f |
0 |
24.746 |
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) |
-3.241 |
-3.214 |
0.028 |
FD(h=0.13,0.12) |
-3.281 |
-3.251 |
0.030 |
LCAO(h=0.13,0.12) |
-2.057 |
-2.143 |
-0.086 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
2.374 |
0.16 |
2.433 |
0.22 |
13.356 |