B
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
3 |
2 |
3 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
2s |
2 |
-9.443 |
1.20 |
2p |
1 |
-3.606 |
1.20 |
s |
0 |
17.768 |
1.20 |
p |
0 |
23.605 |
1.20 |
d |
0 |
0.000 |
1.20 |
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) |
-5.355 |
-4.993 |
0.362 |
FD(h=0.14,0.14) |
-5.349 |
-4.986 |
0.362 |
LCAO(h=0.14,0.14) |
-5.272 |
-4.917 |
0.355 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.14 |
0.170 |
0.21 |
3.295 |