Tl
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
13 |
68 |
13 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
6s |
2 |
-9.493 |
2.29 |
6p |
1 |
-2.379 |
2.40 |
5d |
10 |
-15.517 |
2.25 |
s |
0 |
17.718 |
2.29 |
p |
0 |
24.832 |
2.40 |
d |
0 |
11.695 |
2.25 |
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) |
-2.492 |
-2.467 |
0.025 |
FD(h=0.12,0.12) |
-2.500 |
-2.474 |
0.026 |
LCAO(h=0.12,0.12) |
-2.124 |
-2.100 |
0.024 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.032 |
0.14 |
0.487 |
0.18 |
0.045 |