Ti
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
12 |
10 |
12 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
3s |
2 |
-62.623 |
2.40 |
4s |
2 |
-4.466 |
2.40 |
3p |
6 |
-38.862 |
2.00 |
4p |
0 |
-1.466 |
2.00 |
3d |
2 |
-4.258 |
2.00 |
d |
0 |
22.953 |
2.00 |
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) |
-6.655 |
-6.598 |
0.057 |
FD(h=0.12,0.12) |
-6.660 |
-6.602 |
0.059 |
LCAO(h=0.12,0.12) |
-6.550 |
-6.498 |
0.051 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
3.081 |
0.15 |
1.386 |
0.20 |
11.717 |