Ne
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
8 |
2 |
8 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
2s |
2 |
-36.402 |
1.80 |
2p |
6 |
-13.332 |
1.80 |
s |
0 |
-9.191 |
1.80 |
p |
0 |
13.879 |
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) |
-0.027 |
-0.027 |
0.001 |
FD(h=0.11,0.13) |
-0.032 |
-0.041 |
-0.009 |
LCAO(h=0.11,0.13) |
0.497 |
0.499 |
0.002 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.11 |
0.146 |
0.13 |
2.426 |
0.17 |
0.134 |
0.22 |
5.368 |