Co
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
9 |
18 |
9 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
4s |
2 |
-5.469 |
1.90 |
4p |
0 |
-1.277 |
2.00 |
3d |
7 |
-8.205 |
1.90 |
s |
0 |
21.742 |
1.90 |
p |
0 |
25.934 |
2.00 |
d |
0 |
19.007 |
1.90 |
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) |
-8.095 |
-7.850 |
0.245 |
FD(h=0.12,0.12) |
-8.119 |
-7.871 |
0.248 |
LCAO(h=0.12,0.12) |
-7.585 |
-7.345 |
0.240 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.660 |
0.17 |
2.021 |
0.25 |
7.830 |