P
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
5 |
10 |
5 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
3s |
2 |
-13.968 |
1.80 |
3p |
3 |
-5.506 |
1.80 |
s |
0 |
13.244 |
1.80 |
p |
0 |
21.705 |
1.80 |
d |
0 |
0.000 |
1.80 |
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) |
-4.484 |
-4.655 |
-0.171 |
FD(h=0.11,0.13) |
-4.482 |
-4.652 |
-0.169 |
LCAO(h=0.11,0.13) |
-4.345 |
-4.517 |
-0.172 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.11 |
0.121 |
0.14 |
0.033 |
0.19 |
0.101 |