Dy
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
20 |
46 |
20 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-48.920 |
2.20 |
6s |
2 |
-3.747 |
2.20 |
5p |
6 |
-25.351 |
2.20 |
6p |
0 |
-1.160 |
2.20 |
5d |
0 |
-1.171 |
2.20 |
4f |
10 |
-3.103 |
2.20 |
d |
0 |
26.040 |
2.20 |
f |
0 |
24.108 |
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) |
-2.093 |
-2.121 |
-0.028 |
FD(h=0.12,0.12) |
-2.139 |
-2.158 |
-0.019 |
LCAO(h=0.12,0.12) |
-0.559 |
-0.629 |
-0.070 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
3.407 |
0.15 |
4.982 |
0.18 |
7.659 |