Cs
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
9 |
46 |
9 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
5s |
2 |
-26.706 |
2.20 |
6s |
1 |
-2.085 |
2.20 |
5p |
6 |
-13.523 |
2.00 |
p |
0 |
13.688 |
2.00 |
d |
0 |
0.000 |
2.00 |
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) |
-0.851 |
-0.838 |
0.013 |
FD(h=0.12,0.12) |
-0.847 |
-0.835 |
0.012 |
LCAO(h=0.12,0.12) |
-0.785 |
-0.772 |
0.013 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.12 |
0.654 |
0.14 |
0.529 |
0.16 |
1.938 |
0.19 |
1.424 |