Ta.5
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
13 |
60 |
|
5 |
68 |
13 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-72.790 |
2.58 |
6s |
2 |
-5.429 |
2.58 |
5p |
6 |
-39.427 |
2.55 |
6p |
0 |
-1.396 |
2.55 |
5d |
3 |
-3.603 |
2.47 |
d |
0 |
23.609 |
2.47 |
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) |
-9.636 |
-9.855 |
-0.219 |
FD(h=0.12,0.12) |
-9.639 |
-9.856 |
-0.218 |
LCAO(h=0.12,0.12) |
-9.391 |
-9.613 |
-0.222 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.407 |
0.15 |
0.133 |
0.20 |
2.117 |
5 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
6s |
2 |
-5.429 |
2.80 |
6p |
0 |
-1.396 |
2.80 |
5d |
3 |
-3.603 |
2.80 |
s |
0 |
21.783 |
2.80 |
p |
0 |
25.815 |
2.80 |
d |
0 |
23.609 |
2.80 |
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) |
-9.448 |
-9.665 |
-0.217 |
FD(h=0.12,0.12) |
-9.448 |
-9.666 |
-0.218 |
LCAO(h=0.12,0.12) |
-9.130 |
-9.367 |
-0.237 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.255 |
0.15 |
0.485 |
0.20 |
0.471 |