K
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
9 |
10 |
9 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
3s |
2 |
-35.338 |
2.12 |
4s |
1 |
-2.319 |
2.12 |
3p |
6 |
-18.813 |
2.09 |
p |
0 |
8.398 |
2.09 |
d |
0 |
0.000 |
1.77 |
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) |
-1.251 |
-1.235 |
0.016 |
FD(h=0.12,0.12) |
-1.251 |
-1.235 |
0.016 |
LCAO(h=0.12,0.12) |
-0.950 |
-0.938 |
0.012 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.042 |
0.14 |
0.665 |
0.16 |
0.845 |
0.19 |
0.062 |