C
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
4 |
2 |
4 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
2s |
2 |
-13.751 |
1.20 |
2p |
2 |
-5.284 |
1.20 |
s |
0 |
13.461 |
1.20 |
p |
0 |
21.927 |
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) |
-4.685 |
-4.881 |
-0.196 |
FD(h=0.11,0.14) |
-4.682 |
-4.870 |
-0.189 |
LCAO(h=0.11,0.14) |
-4.610 |
-4.776 |
-0.166 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.11 |
0.110 |
0.15 |
0.258 |
0.22 |
13.120 |