Tm
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
23 |
46 |
23 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-53.378 |
2.20 |
6s |
2 |
-3.876 |
2.20 |
5p |
6 |
-26.904 |
2.20 |
6p |
0 |
-1.121 |
2.20 |
5d |
0 |
-0.790 |
2.20 |
4f |
13 |
-3.087 |
2.20 |
d |
0 |
26.422 |
2.20 |
f |
0 |
24.124 |
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) |
-1.494 |
-1.507 |
-0.013 |
FD(h=0.13,0.12) |
-1.547 |
-1.550 |
-0.003 |
LCAO(h=0.13,0.12) |
-0.025 |
-0.069 |
-0.044 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
4.042 |
0.15 |
10.100 |
0.19 |
1.772 |