Yb
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
24 |
46 |
24 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-54.928 |
2.20 |
6s |
2 |
-3.920 |
2.20 |
5p |
6 |
-27.426 |
2.20 |
6p |
0 |
-1.107 |
2.20 |
5d |
0 |
-0.667 |
2.20 |
4f |
14 |
-3.009 |
2.20 |
d |
0 |
26.544 |
2.20 |
f |
0 |
24.202 |
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) |
-1.221 |
-1.232 |
-0.010 |
FD(h=0.13,0.12) |
-1.279 |
-1.279 |
0.001 |
LCAO(h=0.13,0.12) |
0.174 |
0.142 |
-0.032 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
3.479 |
0.15 |
13.662 |
0.19 |
1.834 |