[QE-users] question about wave functions phonon code
Jacopo Simoni
simonij at tcd.ie
Sat Sep 25 02:00:19 CEST 2021
Dear all,
I have a question related to the wave functions in the phonon code. I think
the wave function at the finite q vector (xq variable) \Psi_n(k+q) is
contained in the evq variable.
This wave function appears different from the wave function at an
equivalent q point, for instance if I look at evq at q=(0,0,1), this is
different from evq at (1,1,0) that are equivalent by translation of a G
vector (I am thinking here at a FCC periodic lattice). The two functions
just differ by a phase factor or I am missing something ?
Thanks in advance,
Jacopo Simoni, Lawrence Berkeley National Lab.
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