Ir.9
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
15 |
62 |
|
9 |
68 |
15 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
6s |
2 |
-6.307 |
2.45 |
5p |
6 |
-54.741 |
2.51 |
6p |
0 |
-1.224 |
2.51 |
5d |
7 |
-7.169 |
2.43 |
s |
0 |
20.905 |
2.45 |
d |
0 |
20.043 |
2.43 |
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) |
-9.418 |
-8.736 |
0.682 |
FD(h=0.11,0.11) |
-9.421 |
-8.740 |
0.681 |
LCAO(h=0.11,0.11) |
-9.101 |
-8.420 |
0.682 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.11 |
0.127 |
0.14 |
0.440 |
0.19 |
0.834 |
9 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
6s |
2 |
-6.307 |
2.30 |
6p |
0 |
-1.224 |
2.60 |
5d |
7 |
-7.169 |
2.00 |
s |
0 |
20.905 |
2.30 |
p |
0 |
25.987 |
2.60 |
d |
0 |
20.043 |
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) |
-9.181 |
-8.512 |
0.669 |
FD(h=0.11,0.11) |
-9.202 |
-8.527 |
0.675 |
LCAO(h=0.11,0.11) |
-8.680 |
-8.032 |
0.647 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.11 |
6.044 |
0.14 |
14.441 |
0.19 |
9.819 |