6 votes

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 ...
CW Tan's user avatar
  • 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 ...
ProfM's user avatar
  • 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}\...
ProfM's user avatar
  • 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 ...
Eugene Goostman's user avatar

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