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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 calculate the dynamical matrix, and are typically referred to as forming the "coarse $\mathbf{q}$-point grid". If you are using finite differences to ...


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Background. The phonon density of states $g$ is given by: $$ \tag{1} g(\omega)=\sum_{\nu}\int\frac{d\mathbf{q}}{(2\pi)^3}\delta(\omega-\omega_{\mathbf{q}\nu})\approx\frac{1}{N_{\mathbf{q}}}\sum_{\nu}\sum_{\mathbf{q}}\Delta(\omega-\omega_{\mathbf{q}\nu}), $$ where $\omega$ is the energy and $\omega_{\mathbf{q}\nu}$ the energy of a phonon of wave vector $\...


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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 vibrations. Therefore you might be interested in analyzing the eigenvectors and building the atomic visualizations based on them. In many cases (especially in the ...


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