Pr
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
13 |
46 |
13 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-39.028 |
2.20 |
6s |
2 |
-3.462 |
2.20 |
5p |
6 |
-21.474 |
2.20 |
6p |
0 |
-1.245 |
2.20 |
5d |
0 |
-2.024 |
2.20 |
4f |
3 |
-1.247 |
2.20 |
d |
0 |
25.188 |
2.20 |
f |
0 |
25.964 |
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) |
-4.793 |
-4.606 |
0.186 |
LCAO(h=0.11,0.13) |
-3.982 |
-3.846 |
0.136 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|