[QE-users] Reconstruct the symmetry reduced mesh of phonon dispersion and get the eigenvectors

[Simula, Kristoffer]

Hi,

Is there a way to run a phonon dispersion calculation in a Nq1 x Nq2 x Nq3 q-vector grid without reducing the number of q-vectors according to the symmetries in the system? If not, how could one obtain the set of atomic displacement vectors corresponding to each vector in the full q-vector grid?

A symmetry-reduced q-vector grid could be reconstructed by applying the symmetry matrices listed in the out-file of ph.x when the input option verbosity='high' is applied. But can someone explain how the atomic displacement vector corresponding to vector q_i  (found from the dynamical matrix file, which is the result of running ph.x) would transform when we look at a symmetric vector q'_i=S^(-1)q_i?

Kristoffer Simula
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