6
votes
Accepted
VASPKIT and SeeK-path recommend different paths. Which one to choose?
If you check out this picture of the Brillouin zone of a hexagonal cell, you can see points like L, A and H are defined for a 3D Brillouin zone. This is because the k-path finding algorithms are ...
- 1,034
5
votes
Best practice(s) for q-points convergence in phonon density of states calculations
In a calculation of the phonon density of states, $\mathbf{q}$-points feature in two ways:
Explicitly calculated $\mathbf{q}$-points. These are the $\mathbf{q}$-points for which you explicitly ...
- 10.9k
4
votes
Should all q-points in the first Brillouin zone be sampled in phonon density of states calculations?
Background. The phonon density of states $g$ is given by:
$$
\tag{1}
g(\omega)=\sum_{\nu}\int\frac{d\mathbf{q}}{(2\pi)^3}\delta(\omega-\omega_{\mathbf{q}\nu})\approx\frac{1}{N_{\mathbf{q}}}\sum_{\nu}\...
- 10.9k
3
votes
Can we translate vibrational frequencies at q-points to vibrational frequencies of atoms?
As known [1], the eigenvalues of the dynamical Hessian matrix represent the phonon frequencies, whereas the eigenvectors represent the particular atomic displacement patterns contributing to the ...
- 336
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