So this means the phase factor is of the form e^{iG(k)r} where G(k) is the
translation vector in rec. space such that
G(k)+q+k=q'+k' (inside the first Brillouin zone)
the phase factor is therefore dependent on the k vector and in reciprocal
space the wave functions of the two equivalent q points are shifted by the
vector G(k) ?
Is there a variable in the code corresponding to this vector G or to the
phase factor itself ?On Sat, 25 Sept 2021 at 03:42, Paolo Giannozzi <[email protected]> wrote: > On Sat, Sep 25, 2021 at 2:00 AM Jacopo Simoni via users < > [email protected]> wrote: > > 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 ? >> > > They differ by a phase factor; moreover, in the presence of degenerate > eigenvalues, you have no guarantee that the eigenvectors in the degenerate > subspace are the same. Finally, the ordering of k+G components is not > necessarily the same in the two cases > > Paolo > > Thanks in advance, >> Jacopo Simoni, Lawrence Berkeley National Lab. >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > >
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