V.5
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
13 |
10 |
|
5 |
18 |
13 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
3s |
2 |
-70.222 |
2.37 |
4s |
2 |
-4.702 |
2.37 |
3p |
6 |
-44.043 |
2.42 |
4p |
0 |
-1.444 |
2.42 |
3d |
3 |
-5.164 |
2.21 |
d |
0 |
22.047 |
2.21 |
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) |
-8.280 |
-8.510 |
-0.230 |
FD(h=0.11,0.13) |
-8.282 |
-8.514 |
-0.233 |
LCAO(h=0.11,0.13) |
-7.999 |
-8.232 |
-0.233 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.11 |
0.173 |
0.14 |
0.049 |
0.18 |
0.833 |
5 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
4s |
2 |
-4.702 |
2.50 |
4p |
0 |
-1.444 |
2.40 |
3d |
3 |
-5.164 |
2.00 |
s |
0 |
22.510 |
2.50 |
p |
0 |
25.767 |
2.40 |
d |
0 |
22.047 |
2.00 |
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) |
-8.092 |
-8.321 |
-0.229 |
FD(h=0.11,0.13) |
-8.098 |
-8.332 |
-0.234 |
LCAO(h=0.11,0.13) |
-7.736 |
-8.018 |
-0.282 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.11 |
1.708 |
0.14 |
0.174 |
0.18 |
1.295 |