[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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210924/159bca4e/attachment.html>


More information about the users mailing list