Te.16
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
6 |
46 |
|
16 |
36 |
6 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-15.089 |
2.23 |
5p |
4 |
-5.955 |
2.26 |
s |
0 |
12.123 |
2.23 |
p |
0 |
21.256 |
2.26 |
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) |
-2.773 |
-2.949 |
-0.176 |
FD(h=0.12,0.11) |
-2.770 |
-2.947 |
-0.176 |
LCAO(h=0.12,0.11) |
-2.522 |
-2.716 |
-0.194 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.147 |
0.14 |
0.175 |
0.17 |
0.391 |
0.23 |
1.265 |
16 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-15.088 |
2.20 |
5p |
4 |
-5.955 |
2.20 |
4d |
10 |
-41.660 |
2.20 |
s |
0 |
12.123 |
2.20 |
p |
0 |
21.256 |
2.20 |
d |
0 |
-14.449 |
2.20 |
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) |
-2.850 |
-3.029 |
-0.179 |
FD(h=0.12,0.11) |
-2.860 |
-3.037 |
-0.178 |
LCAO(h=0.12,0.11) |
-2.293 |
-2.467 |
-0.174 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.184 |
0.14 |
0.685 |
0.17 |
3.881 |
0.23 |
29.864 |