Na.1
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
7 |
4 |
|
1 |
10 |
7 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
3s |
1 |
-2.744 |
2.27 |
2p |
6 |
-28.672 |
2.30 |
3p |
0 |
-0.743 |
2.30 |
s |
0 |
24.468 |
2.27 |
d |
0 |
0.000 |
2.34 |
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) |
-1.339 |
-1.325 |
0.014 |
FD(h=0.13,0.12) |
-1.340 |
-1.326 |
0.014 |
LCAO(h=0.13,0.12) |
-1.290 |
-1.277 |
0.013 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
0.075 |
0.15 |
0.239 |
0.19 |
0.577 |
1 valence electron
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
3s |
1 |
-2.744 |
2.55 |
3p |
0 |
-0.743 |
2.55 |
s |
0 |
24.468 |
2.55 |
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) |
-1.320 |
-1.305 |
0.014 |
FD(h=0.13,0.12) |
-1.320 |
-1.305 |
0.014 |
LCAO(h=0.13,0.12) |
-1.242 |
-1.229 |
0.012 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.13 |
0.004 |
0.15 |
0.015 |
0.19 |
0.043 |