Nd
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
14 |
46 |
14 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-40.464 |
2.20 |
6s |
2 |
-3.502 |
2.20 |
5p |
6 |
-22.090 |
2.20 |
6p |
0 |
-1.232 |
2.20 |
5d |
0 |
-1.918 |
2.20 |
4f |
4 |
-1.747 |
2.20 |
d |
0 |
25.294 |
2.20 |
f |
0 |
25.464 |
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) |
-4.241 |
-4.137 |
0.105 |
FD(h=0.13,0.12) |
-4.268 |
-4.161 |
0.107 |
LCAO(h=0.13,0.12) |
-3.373 |
-3.380 |
-0.007 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
2.223 |
0.16 |
2.481 |
0.22 |
14.032 |