Ru.8
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
16 |
28 |
|
8 |
36 |
16 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
4s |
2 |
-76.316 |
2.42 |
5s |
1 |
-4.236 |
2.42 |
4p |
6 |
-46.423 |
2.43 |
5p |
0 |
-0.913 |
2.43 |
4d |
7 |
-5.203 |
2.37 |
d |
0 |
22.008 |
2.37 |
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) |
-9.369 |
-8.835 |
0.534 |
FD(h=0.11,0.13) |
-9.372 |
-8.842 |
0.530 |
LCAO(h=0.11,0.13) |
-8.924 |
-8.394 |
0.530 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.11 |
0.443 |
0.14 |
0.298 |
0.18 |
1.112 |
8 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
5s |
1 |
-4.237 |
2.60 |
5p |
0 |
-0.913 |
2.60 |
4d |
7 |
-5.203 |
2.60 |
s |
0 |
22.975 |
2.60 |
p |
0 |
26.298 |
2.60 |
d |
0 |
22.008 |
2.60 |
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) |
-8.915 |
-8.385 |
0.530 |
FD(h=0.11,0.13) |
-8.916 |
-8.390 |
0.527 |
LCAO(h=0.11,0.13) |
-8.539 |
-8.027 |
0.512 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.11 |
0.180 |
0.14 |
2.613 |
0.18 |
1.667 |