Sr
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
10 |
28 |
10 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
4s |
2 |
-40.883 |
2.44 |
5s |
2 |
-3.525 |
2.44 |
4p |
6 |
-22.826 |
2.44 |
p |
0 |
4.386 |
2.44 |
d |
0 |
0.000 |
2.37 |
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) |
-1.684 |
-1.523 |
0.161 |
FD(h=0.12,0.12) |
-1.685 |
-1.568 |
0.117 |
LCAO(h=0.12,0.12) |
-1.542 |
-1.532 |
0.010 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.407 |
0.15 |
0.032 |
0.17 |
0.673 |
0.22 |
1.347 |