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PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
6 |
2 |
6 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
2s |
2 |
-23.961 |
1.30 |
2p |
4 |
-9.029 |
1.13 |
s |
0 |
3.251 |
1.30 |
p |
0 |
18.182 |
1.13 |
d |
0 |
0.000 |
1.17 |
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) |
-2.477 |
-2.644 |
-0.167 |
FD(h=0.11,0.11) |
-2.501 |
-2.668 |
-0.166 |
LCAO(h=0.11,0.11) |
-2.206 |
-2.382 |
-0.176 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.11 |
0.329 |
0.15 |
0.190 |
0.23 |
21.616 |