Ni.10
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
16 |
12 |
|
10 |
18 |
16 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
4s |
2 |
-5.642 |
2.20 |
3p |
6 |
-71.394 |
2.28 |
4p |
0 |
-1.226 |
2.28 |
3d |
8 |
-8.875 |
2.15 |
s |
0 |
21.570 |
2.20 |
d |
0 |
18.337 |
2.15 |
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) |
-7.288 |
-7.168 |
0.120 |
FD(h=0.13,0.12) |
-7.296 |
-7.176 |
0.121 |
LCAO(h=0.13,0.12) |
-6.871 |
-6.766 |
0.105 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
0.096 |
0.17 |
0.407 |
0.25 |
2.840 |
10 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
4s |
2 |
-5.641 |
1.80 |
4p |
0 |
-1.226 |
1.90 |
3d |
8 |
-8.875 |
1.80 |
s |
0 |
21.570 |
1.80 |
p |
0 |
25.986 |
1.90 |
d |
0 |
18.337 |
1.80 |
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) |
-7.241 |
-7.123 |
0.117 |
FD(h=0.13,0.12) |
-7.286 |
-7.163 |
0.122 |
LCAO(h=0.13,0.12) |
-6.424 |
-6.338 |
0.086 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
0.593 |
0.17 |
0.320 |
0.25 |
50.227 |