On Sat, Aug 22, 2020 at 3:26 PM Christoph Wolf <wolf.christoph@qns.science> wrote:
> Coeff (dfftp%nl(igk_k(i,kp)))=evc (i, iband) > > (i goes from 1 to ngk for every k-point kp). Then we thought the g-vectors > would map as > > g1(dfftp%nl(igk_k(i,kp))) = g (1, igk_k(i,kp)) > > for the first component of the g-vector but that does not seem to be the > right way. > the right way is: xk(1,kp)+G(1,igk_k(i,kp)) = first component of i-th vector (k+G) corresponding to the i-th plane wave Paolo > Thanks in advance for your help and have a nice weekend! > > Chris > > -- > Postdoctoral Researcher > Center for Quantum Nanoscience, Institute for Basic Science > Ewha Womans University, Seoul, South Korea > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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