Mn.7
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
15 |
10 |
|
7 |
18 |
15 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
3s |
2 |
-85.859 |
2.41 |
4s |
2 |
-5.106 |
2.41 |
3p |
6 |
-54.597 |
2.42 |
4p |
0 |
-1.371 |
2.42 |
3d |
5 |
-6.771 |
2.15 |
d |
0 |
20.441 |
2.15 |
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) |
-9.648 |
-9.562 |
0.086 |
FD(h=0.13,0.12) |
-9.655 |
-9.568 |
0.087 |
LCAO(h=0.13,0.12) |
-9.021 |
-8.946 |
0.075 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
0.081 |
0.17 |
0.099 |
0.25 |
1.882 |
7 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
4s |
2 |
-5.106 |
2.20 |
4p |
0 |
-1.371 |
2.10 |
3d |
5 |
-6.771 |
2.10 |
s |
0 |
22.105 |
2.20 |
p |
0 |
25.840 |
2.10 |
d |
0 |
20.441 |
2.10 |
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) |
-9.253 |
-9.172 |
0.081 |
FD(h=0.13,0.12) |
-9.262 |
-9.181 |
0.081 |
LCAO(h=0.13,0.12) |
-8.754 |
-8.687 |
0.067 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
0.311 |
0.17 |
0.910 |
0.25 |
11.079 |