F
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
7 |
2 |
7 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
2s |
2 |
-29.898 |
1.20 |
2p |
5 |
-11.110 |
1.20 |
s |
0 |
-2.687 |
1.20 |
p |
0 |
16.102 |
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) |
-0.810 |
-0.857 |
-0.047 |
FD(h=0.12,0.12) |
-0.855 |
-0.899 |
-0.043 |
LCAO(h=0.12,0.12) |
-0.606 |
-0.667 |
-0.060 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.674 |
0.17 |
0.908 |
0.25 |
756.800 |