Y
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
11 |
28 |
11 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
4s |
2 |
-47.973 |
2.51 |
5s |
2 |
-4.101 |
2.51 |
4p |
6 |
-27.921 |
2.49 |
5p |
0 |
-1.441 |
2.49 |
4d |
1 |
-2.517 |
2.43 |
d |
0 |
24.695 |
2.43 |
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) |
-4.678 |
-4.582 |
0.096 |
FD(h=0.12,0.12) |
-4.679 |
-4.583 |
0.096 |
LCAO(h=0.12,0.12) |
-4.490 |
-4.395 |
0.096 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.149 |
0.15 |
0.131 |
0.18 |
0.096 |