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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