Ba
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
10 |
46 |
10 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
5s |
2 |
-33.644 |
2.20 |
6s |
2 |
-3.229 |
2.20 |
5p |
6 |
-18.744 |
2.20 |
p |
0 |
0.000 |
2.20 |
d |
0 |
0.000 |
2.20 |
d |
0 |
27.211 |
2.20 |
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) |
-1.846 |
-1.715 |
0.131 |
LCAO(h=0.11,0.13) |
-1.785 |
-1.773 |
0.012 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|