Pt.10
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
16 |
62 |
|
10 |
68 |
16 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
6s |
1 |
-5.628 |
2.47 |
5p |
6 |
-56.051 |
2.59 |
6p |
0 |
-0.845 |
2.59 |
5d |
9 |
-6.153 |
2.47 |
s |
0 |
21.583 |
2.47 |
d |
0 |
21.058 |
2.47 |
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) |
-6.470 |
-6.364 |
0.106 |
FD(h=0.11,0.11) |
-6.473 |
-6.366 |
0.107 |
LCAO(h=0.11,0.11) |
-5.957 |
-5.858 |
0.100 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.11 |
0.410 |
0.14 |
0.529 |
0.19 |
1.462 |
10 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
6s |
1 |
-5.628 |
2.50 |
6p |
0 |
-0.845 |
2.70 |
5d |
9 |
-6.153 |
2.30 |
s |
0 |
21.583 |
2.50 |
p |
0 |
26.366 |
2.70 |
d |
0 |
21.058 |
2.30 |
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) |
-6.076 |
-5.970 |
0.106 |
FD(h=0.11,0.11) |
-6.087 |
-5.978 |
0.109 |
LCAO(h=0.11,0.11) |
-5.759 |
-5.687 |
0.072 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.11 |
3.827 |
0.14 |
4.167 |
0.19 |
1.826 |