Kr
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
8 |
28 |
8 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
4s |
2 |
-23.031 |
2.20 |
4p |
6 |
-9.248 |
2.20 |
s |
0 |
4.180 |
2.20 |
p |
0 |
17.963 |
2.20 |
d |
0 |
0.000 |
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) |
-0.023 |
-0.022 |
0.001 |
FD(h=0.12,0.11) |
-0.023 |
-0.021 |
0.002 |
LCAO(h=0.12,0.11) |
0.462 |
0.465 |
0.003 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.585 |
0.13 |
0.551 |
0.15 |
1.291 |
0.19 |
0.075 |