Ca
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
10 |
10 |
10 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
3s |
2 |
-47.086 |
2.22 |
4s |
2 |
-3.766 |
2.22 |
3p |
6 |
-28.008 |
2.18 |
p |
0 |
-0.797 |
2.18 |
d |
0 |
0.000 |
1.77 |
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) |
-2.028 |
-1.911 |
0.117 |
FD(h=0.11,0.13) |
-2.030 |
-1.914 |
0.116 |
LCAO(h=0.11,0.13) |
-1.815 |
-1.791 |
0.024 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.11 |
0.095 |
0.13 |
0.099 |
0.16 |
0.794 |
0.20 |
0.489 |