Ho
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
21 |
46 |
21 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-50.378 |
2.20 |
6s |
2 |
-3.789 |
2.20 |
5p |
6 |
-25.868 |
2.20 |
6p |
0 |
-1.147 |
2.20 |
5d |
0 |
-1.042 |
2.20 |
4f |
11 |
-3.138 |
2.20 |
d |
0 |
26.169 |
2.20 |
f |
0 |
24.074 |
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) |
-1.891 |
-1.914 |
-0.023 |
FD(h=0.12,0.12) |
-1.941 |
-1.956 |
-0.014 |
LCAO(h=0.12,0.12) |
-0.392 |
-0.451 |
-0.059 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
5.099 |
0.15 |
7.649 |
0.19 |
0.817 |