Nb.5
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
13 |
28 |
|
5 |
36 |
13 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
4s |
2 |
-58.361 |
2.50 |
5s |
1 |
-3.980 |
2.50 |
4p |
6 |
-34.526 |
2.50 |
5p |
0 |
-1.111 |
2.50 |
4d |
4 |
-3.041 |
2.35 |
d |
0 |
24.171 |
2.35 |
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) |
-10.032 |
-10.367 |
-0.335 |
FD(h=0.12,0.12) |
-10.035 |
-10.368 |
-0.334 |
LCAO(h=0.12,0.12) |
-9.680 |
-10.019 |
-0.340 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.332 |
0.15 |
0.208 |
0.20 |
1.837 |
5 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
1 |
-3.980 |
2.90 |
5p |
0 |
-1.112 |
2.90 |
4d |
4 |
-3.041 |
2.60 |
s |
0 |
23.232 |
2.90 |
p |
0 |
26.100 |
2.90 |
d |
0 |
24.171 |
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) |
-9.762 |
-10.103 |
-0.341 |
FD(h=0.12,0.12) |
-9.764 |
-10.104 |
-0.340 |
LCAO(h=0.12,0.12) |
-9.502 |
-9.845 |
-0.344 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.113 |
0.15 |
2.043 |
0.20 |
0.245 |