Mg.2
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
10 |
2 |
|
2 |
10 |
10 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
2s |
2 |
-79.840 |
2.06 |
3s |
2 |
-4.705 |
2.06 |
2p |
6 |
-46.613 |
2.05 |
3p |
0 |
-1.330 |
2.05 |
d |
0 |
0.000 |
1.96 |
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) |
-1.604 |
-1.595 |
0.009 |
FD(h=0.13,0.13) |
-1.606 |
-1.597 |
0.009 |
LCAO(h=0.13,0.13) |
-1.389 |
-1.386 |
0.003 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
0.237 |
0.16 |
0.725 |
0.22 |
1.342 |
2 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
3s |
2 |
-4.705 |
1.90 |
3p |
0 |
-1.330 |
2.00 |
s |
0 |
22.506 |
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) |
-1.469 |
-1.458 |
0.010 |
FD(h=0.13,0.13) |
-1.469 |
-1.458 |
0.010 |
LCAO(h=0.13,0.13) |
-0.424 |
-0.279 |
0.145 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
0.086 |
0.16 |
0.028 |
0.22 |
0.298 |