Re
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
13 |
62 |
13 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
6s |
2 |
-5.924 |
2.60 |
5p |
6 |
-47.045 |
2.60 |
6p |
0 |
-1.325 |
2.60 |
5d |
5 |
-5.383 |
2.47 |
s |
0 |
21.287 |
2.60 |
d |
0 |
21.828 |
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) |
-11.590 |
-11.334 |
0.256 |
FD(h=0.11,0.11) |
-11.591 |
-11.337 |
0.254 |
LCAO(h=0.11,0.11) |
-11.305 |
-11.044 |
0.261 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.11 |
0.552 |
0.14 |
0.189 |
0.19 |
1.063 |