Ar
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
8 |
10 |
8 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
3s |
2 |
-24.282 |
1.60 |
3p |
6 |
-10.269 |
1.60 |
s |
0 |
2.930 |
1.60 |
p |
0 |
16.942 |
1.60 |
d |
0 |
0.000 |
1.60 |
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) |
-0.030 |
-0.029 |
0.001 |
FD(h=0.12,0.12) |
-0.028 |
-0.028 |
0.001 |
LCAO(h=0.12,0.12) |
0.460 |
0.461 |
0.001 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.315 |
0.14 |
0.302 |
0.17 |
0.323 |
0.21 |
0.598 |