Sc
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
11 |
10 |
11 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
3s |
2 |
-55.031 |
2.32 |
4s |
2 |
-4.183 |
2.32 |
3p |
6 |
-33.625 |
2.42 |
4p |
0 |
-1.467 |
2.42 |
3d |
1 |
-3.233 |
2.26 |
d |
0 |
23.979 |
2.26 |
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) |
-4.621 |
-4.570 |
0.052 |
FD(h=0.11,0.13) |
-4.622 |
-4.571 |
0.051 |
LCAO(h=0.11,0.13) |
-4.446 |
-4.397 |
0.049 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.11 |
0.330 |
0.13 |
0.095 |
0.17 |
0.118 |
0.22 |
0.670 |