Mo.6
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
14 |
28 |
|
6 |
36 |
14 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
4s |
2 |
-64.307 |
2.34 |
5s |
1 |
-4.084 |
2.34 |
4p |
6 |
-38.491 |
2.45 |
5p |
0 |
-1.044 |
2.45 |
4d |
5 |
-3.754 |
2.45 |
d |
0 |
23.458 |
2.45 |
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) |
-10.862 |
-11.280 |
-0.418 |
FD(h=0.12,0.11) |
-10.864 |
-11.282 |
-0.418 |
LCAO(h=0.12,0.11) |
-10.289 |
-10.702 |
-0.413 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.083 |
0.14 |
0.434 |
0.19 |
1.009 |
6 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
1 |
-4.084 |
2.80 |
5p |
0 |
-1.044 |
2.80 |
4d |
5 |
-3.754 |
2.50 |
s |
0 |
23.128 |
2.80 |
p |
0 |
26.167 |
2.80 |
d |
0 |
23.458 |
2.50 |
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) |
-10.408 |
-10.823 |
-0.416 |
FD(h=0.12,0.11) |
-10.409 |
-10.824 |
-0.416 |
LCAO(h=0.12,0.11) |
-10.116 |
-10.513 |
-0.397 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.071 |
0.14 |
4.220 |
0.19 |
0.885 |