W.6
PAW-potentials:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
14 |
60 |
|
6 |
68 |
14 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
5s |
2 |
-78.830 |
2.54 |
6s |
2 |
-5.697 |
2.54 |
5p |
6 |
-43.233 |
2.56 |
6p |
0 |
-1.367 |
2.56 |
5d |
4 |
-4.494 |
2.32 |
d |
0 |
22.717 |
2.32 |
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) |
-11.105 |
-11.597 |
-0.492 |
FD(h=0.12,0.11) |
-11.106 |
-11.598 |
-0.492 |
LCAO(h=0.12,0.11) |
-10.828 |
-11.316 |
-0.488 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.484 |
0.15 |
0.190 |
0.19 |
1.132 |
6 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
6s |
2 |
-5.697 |
2.80 |
6p |
0 |
-1.367 |
2.80 |
5d |
4 |
-4.494 |
2.80 |
s |
0 |
21.515 |
2.80 |
p |
0 |
25.844 |
2.80 |
d |
0 |
22.717 |
2.80 |
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) |
-10.798 |
-11.270 |
-0.472 |
FD(h=0.12,0.11) |
-10.799 |
-11.270 |
-0.472 |
LCAO(h=0.12,0.11) |
-10.463 |
-10.907 |
-0.444 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
|---|---|
0.12 |
0.063 |
0.15 |
0.280 |
0.19 |
0.040 |