Pm
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
15 |
46 |
15 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-41.873 |
2.20 |
6s |
2 |
-3.542 |
2.20 |
5p |
6 |
-22.672 |
2.20 |
6p |
0 |
-1.220 |
2.20 |
5d |
0 |
-1.803 |
2.20 |
4f |
5 |
-2.148 |
2.20 |
d |
0 |
25.408 |
2.20 |
f |
0 |
25.063 |
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) |
-3.713 |
-3.667 |
0.047 |
FD(h=0.13,0.12) |
-3.748 |
-3.695 |
0.054 |
LCAO(h=0.13,0.12) |
-2.750 |
-2.841 |
-0.090 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
2.563 |
0.16 |
1.927 |
0.21 |
9.177 |